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Browse files- .gitattributes +11 -0
- mdgen/workdir/s7_frame0proj_big48/samples/AGVD_sample000.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/AGVD_sample000.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/AKIR_sample001.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/AKIR_sample001.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/APWF_sample002.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/APWF_sample002.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/ASRE_sample003.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/ASRE_sample003.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CACS_sample004.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CACS_sample004.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CPEE_sample005.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CPEE_sample005.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CPYV_sample006.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CPYV_sample006.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CSYR_sample007.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/CSYR_sample007.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/DLCG_sample008.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/DLCG_sample008.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/DQKV_sample009.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/DQKV_sample009.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/samples/EDQK_sample010.pdb +0 -0
- mdgen/workdir/s7_frame0proj_big48/samples/EDQK_sample010.pt +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/AGVD.pdb +28 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/AGVD.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/AKIR.pdb +37 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/AKIR.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/APWF.pdb +41 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/APWF.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/ASRE.pdb +35 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/ASRE.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CACS.pdb +27 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CACS.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CPEE.pdb +35 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CPEE.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CPYV.pdb +36 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CPYV.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CSYR.pdb +39 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/CSYR.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/DLCG.pdb +30 -0
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- mdgen/workdir/s7_frame0proj_big48/xtc/DQKV.pdb +37 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/DQKV.xtc +3 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/EDQK.pdb +39 -0
- mdgen/workdir/s7_frame0proj_big48/xtc/EDQK.xtc +3 -0
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@@ -664,3 +664,14 @@ mdgen/workdir/gvpcond_big48/xtc/CSYR.xtc filter=lfs diff=lfs merge=lfs -text
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mdgen/workdir/s7_frame0proj_big48/xtc/AGVD.pdb
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@@ -0,0 +1,28 @@
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| 1 |
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MODEL 0
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| 2 |
+
ATOM 1 N ALA A 0 1.918 -0.628 1.143 1.00 0.00 N
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| 3 |
+
ATOM 2 CA ALA A 0 3.281 -0.751 1.651 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 0 3.881 0.619 1.951 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 0 4.156 -1.504 0.652 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 0 4.475 0.825 3.012 1.00 0.00 O
|
| 7 |
+
ATOM 6 N GLY A 1 3.709 1.535 1.059 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA GLY A 1 4.211 2.898 1.120 1.00 0.00 C
|
| 9 |
+
ATOM 8 C GLY A 1 5.063 3.275 -0.077 1.00 0.00 C
|
| 10 |
+
ATOM 9 O GLY A 1 4.720 2.950 -1.216 1.00 0.00 O
|
| 11 |
+
ATOM 10 N VAL A 2 6.304 3.806 0.271 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA VAL A 2 7.418 4.109 -0.621 1.00 0.00 C
|
| 13 |
+
ATOM 12 C VAL A 2 8.726 3.628 0.003 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB VAL A 2 7.500 5.621 -0.932 1.00 0.00 C
|
| 15 |
+
ATOM 14 O VAL A 2 8.877 3.634 1.227 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG1 VAL A 2 6.153 6.144 -1.428 1.00 0.00 C
|
| 17 |
+
ATOM 16 CG2 VAL A 2 7.956 6.395 0.303 1.00 0.00 C
|
| 18 |
+
ATOM 17 N ASP A 3 9.789 3.538 -0.817 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ASP A 3 11.133 3.160 -0.391 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ASP A 3 11.736 4.219 0.529 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ASP A 3 12.039 2.940 -1.604 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ASP A 3 12.136 3.916 1.655 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG ASP A 3 11.870 1.566 -2.228 1.00 0.00 C
|
| 24 |
+
ATOM 23 OD1 ASP A 3 10.910 0.848 -1.873 1.00 0.00 O
|
| 25 |
+
ATOM 24 OD2 ASP A 3 12.707 1.196 -3.080 1.00 0.00 O
|
| 26 |
+
TER 25 ASP A 3
|
| 27 |
+
ENDMDL
|
| 28 |
+
END
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mdgen/workdir/s7_frame0proj_big48/xtc/AGVD.xtc
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oid sha256:988a2338272358577761aee81adc374cb8dc55a353b0a2294dbbfd8eb54b0824
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| 3 |
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size 8865204
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mdgen/workdir/s7_frame0proj_big48/xtc/AKIR.pdb
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| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N ALA A 0 1.119 5.030 4.492 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 0 1.431 4.219 3.318 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 0 2.939 4.110 3.111 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 0 0.767 4.805 2.075 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 0 3.667 5.092 3.276 1.00 0.00 O
|
| 7 |
+
ATOM 6 N LYS A 1 3.306 2.959 2.606 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA LYS A 1 4.590 2.541 2.049 1.00 0.00 C
|
| 9 |
+
ATOM 8 C LYS A 1 5.055 3.501 0.958 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB LYS A 1 4.496 1.120 1.491 1.00 0.00 C
|
| 11 |
+
ATOM 10 O LYS A 1 4.459 3.560 -0.120 1.00 0.00 O
|
| 12 |
+
ATOM 11 CG LYS A 1 5.822 0.560 0.999 1.00 0.00 C
|
| 13 |
+
ATOM 12 CD LYS A 1 5.636 -0.774 0.286 1.00 0.00 C
|
| 14 |
+
ATOM 13 CE LYS A 1 6.960 -1.507 0.114 1.00 0.00 C
|
| 15 |
+
ATOM 14 NZ LYS A 1 7.640 -1.129 -1.161 1.00 0.00 N
|
| 16 |
+
ATOM 15 N ILE A 2 6.179 4.252 1.129 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA ILE A 2 6.602 5.402 0.338 1.00 0.00 C
|
| 18 |
+
ATOM 17 C ILE A 2 7.344 4.927 -0.909 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB ILE A 2 7.494 6.358 1.162 1.00 0.00 C
|
| 20 |
+
ATOM 19 O ILE A 2 7.250 5.549 -1.970 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG1 ILE A 2 6.729 6.886 2.380 1.00 0.00 C
|
| 22 |
+
ATOM 21 CG2 ILE A 2 7.999 7.511 0.290 1.00 0.00 C
|
| 23 |
+
ATOM 22 CD1 ILE A 2 5.320 7.369 2.064 1.00 0.00 C
|
| 24 |
+
ATOM 23 N ARG A 3 8.231 3.943 -0.955 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA ARG A 3 8.922 3.211 -2.012 1.00 0.00 C
|
| 26 |
+
ATOM 25 C ARG A 3 8.897 1.710 -1.744 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB ARG A 3 10.367 3.696 -2.146 1.00 0.00 C
|
| 28 |
+
ATOM 27 O ARG A 3 7.877 1.052 -1.959 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG ARG A 3 10.502 5.049 -2.826 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD ARG A 3 11.922 5.293 -3.319 1.00 0.00 C
|
| 31 |
+
ATOM 30 NE ARG A 3 12.914 4.862 -2.338 1.00 0.00 N
|
| 32 |
+
ATOM 31 NH1 ARG A 3 13.630 6.996 -1.818 1.00 0.00 N
|
| 33 |
+
ATOM 32 NH2 ARG A 3 14.571 5.182 -0.781 1.00 0.00 N
|
| 34 |
+
ATOM 33 CZ ARG A 3 13.703 5.681 -1.648 1.00 0.00 C
|
| 35 |
+
TER 34 ARG A 3
|
| 36 |
+
ENDMDL
|
| 37 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/AKIR.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:cbb696e31a44c98751eea1530068441b0a50813ffc1fb6e3405182501200c5e6
|
| 3 |
+
size 10731492
|
mdgen/workdir/s7_frame0proj_big48/xtc/APWF.pdb
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N ALA A 0 2.298 23.732 -3.142 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 0 1.560 23.469 -1.909 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 0 1.550 24.696 -1.002 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 0 2.161 22.273 -1.174 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 0 2.218 25.693 -1.289 1.00 0.00 O
|
| 7 |
+
ATOM 6 N PRO A 1 0.697 24.750 0.009 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA PRO A 1 0.750 25.844 0.982 1.00 0.00 C
|
| 9 |
+
ATOM 8 C PRO A 1 2.001 25.796 1.857 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB PRO A 1 -0.512 25.630 1.822 1.00 0.00 C
|
| 11 |
+
ATOM 10 O PRO A 1 2.604 26.836 2.135 1.00 0.00 O
|
| 12 |
+
ATOM 11 CG PRO A 1 -1.211 24.479 1.174 1.00 0.00 C
|
| 13 |
+
ATOM 12 CD PRO A 1 -0.249 23.800 0.241 1.00 0.00 C
|
| 14 |
+
ATOM 13 N TRP A 2 2.545 24.522 2.177 1.00 0.00 N
|
| 15 |
+
ATOM 14 CA TRP A 2 3.779 24.234 2.900 1.00 0.00 C
|
| 16 |
+
ATOM 15 C TRP A 2 4.898 23.850 1.938 1.00 0.00 C
|
| 17 |
+
ATOM 16 CB TRP A 2 3.557 23.112 3.918 1.00 0.00 C
|
| 18 |
+
ATOM 17 O TRP A 2 4.637 23.368 0.833 1.00 0.00 O
|
| 19 |
+
ATOM 18 CG TRP A 2 2.824 21.926 3.367 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD1 TRP A 2 3.218 21.121 2.335 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD2 TRP A 2 1.566 21.415 3.817 1.00 0.00 C
|
| 22 |
+
ATOM 21 CE2 TRP A 2 1.258 20.296 3.012 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE3 TRP A 2 0.669 21.793 4.825 1.00 0.00 C
|
| 24 |
+
ATOM 23 NE1 TRP A 2 2.281 20.139 2.116 1.00 0.00 N
|
| 25 |
+
ATOM 24 CH2 TRP A 2 -0.772 19.944 4.177 1.00 0.00 C
|
| 26 |
+
ATOM 25 CZ2 TRP A 2 0.088 19.552 3.184 1.00 0.00 C
|
| 27 |
+
ATOM 26 CZ3 TRP A 2 -0.494 21.052 4.995 1.00 0.00 C
|
| 28 |
+
ATOM 27 N PHE A 3 6.147 24.026 2.296 1.00 0.00 N
|
| 29 |
+
ATOM 28 CA PHE A 3 7.320 24.000 1.431 1.00 0.00 C
|
| 30 |
+
ATOM 29 C PHE A 3 7.131 24.926 0.235 1.00 0.00 C
|
| 31 |
+
ATOM 30 CB PHE A 3 7.604 22.574 0.950 1.00 0.00 C
|
| 32 |
+
ATOM 31 O PHE A 3 6.828 26.110 0.402 1.00 0.00 O
|
| 33 |
+
ATOM 32 CG PHE A 3 7.350 21.519 1.993 1.00 0.00 C
|
| 34 |
+
ATOM 33 CD1 PHE A 3 8.071 21.510 3.181 1.00 0.00 C
|
| 35 |
+
ATOM 34 CD2 PHE A 3 6.391 20.537 1.786 1.00 0.00 C
|
| 36 |
+
ATOM 35 CE1 PHE A 3 7.838 20.535 4.149 1.00 0.00 C
|
| 37 |
+
ATOM 36 CE2 PHE A 3 6.153 19.560 2.748 1.00 0.00 C
|
| 38 |
+
ATOM 37 CZ PHE A 3 6.878 19.560 3.929 1.00 0.00 C
|
| 39 |
+
TER 38 PHE A 3
|
| 40 |
+
ENDMDL
|
| 41 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/APWF.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1cee6519a8ef96015b253bdb76081d11240d673c243689d05add147197ea1160
|
| 3 |
+
size 11412428
|
mdgen/workdir/s7_frame0proj_big48/xtc/ASRE.pdb
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N ALA A 0 4.913 -0.473 2.024 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 0 4.070 -0.481 0.831 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 0 3.791 0.938 0.346 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 0 2.759 -1.213 1.110 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 0 3.331 1.784 1.117 1.00 0.00 O
|
| 7 |
+
ATOM 6 N SER A 1 4.399 1.415 -0.641 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA SER A 1 4.090 2.568 -1.480 1.00 0.00 C
|
| 9 |
+
ATOM 8 C SER A 1 4.481 3.873 -0.794 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB SER A 1 2.601 2.593 -1.831 1.00 0.00 C
|
| 11 |
+
ATOM 10 O SER A 1 3.865 4.914 -1.031 1.00 0.00 O
|
| 12 |
+
ATOM 11 OG SER A 1 2.166 1.316 -2.265 1.00 0.00 O
|
| 13 |
+
ATOM 12 N ARG A 2 5.672 3.927 -0.032 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA ARG A 2 6.039 5.180 0.620 1.00 0.00 C
|
| 15 |
+
ATOM 14 C ARG A 2 7.539 5.238 0.889 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB ARG A 2 5.265 5.352 1.929 1.00 0.00 C
|
| 17 |
+
ATOM 16 O ARG A 2 7.991 5.987 1.757 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG ARG A 2 5.454 4.207 2.911 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD ARG A 2 5.033 4.597 4.321 1.00 0.00 C
|
| 20 |
+
ATOM 19 NE ARG A 2 3.647 5.056 4.362 1.00 0.00 N
|
| 21 |
+
ATOM 20 NH1 ARG A 2 3.555 5.231 6.663 1.00 0.00 N
|
| 22 |
+
ATOM 21 NH2 ARG A 2 1.719 5.755 5.395 1.00 0.00 N
|
| 23 |
+
ATOM 22 CZ ARG A 2 2.977 5.346 5.473 1.00 0.00 C
|
| 24 |
+
ATOM 23 N GLU A 3 8.342 4.411 0.057 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLU A 3 9.727 4.070 0.371 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLU A 3 10.481 3.621 -0.877 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLU A 3 9.782 2.977 1.442 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLU A 3 11.713 3.628 -0.900 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLU A 3 9.383 1.599 0.935 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLU A 3 7.883 1.443 0.740 1.00 0.00 C
|
| 31 |
+
ATOM 30 OE1 GLU A 3 7.451 1.087 -0.380 1.00 0.00 O
|
| 32 |
+
ATOM 31 OE2 GLU A 3 7.135 1.679 1.714 1.00 0.00 O
|
| 33 |
+
TER 32 GLU A 3
|
| 34 |
+
ENDMDL
|
| 35 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/ASRE.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:65fb91894e026e6eeb4fb08e35a7a30887eee8b75e720c7ae8cc2bbd1e0f9b85
|
| 3 |
+
size 10294164
|
mdgen/workdir/s7_frame0proj_big48/xtc/CACS.pdb
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N CYS A 0 1.591 -1.749 27.575 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA CYS A 0 2.563 -0.661 27.578 1.00 0.00 C
|
| 4 |
+
ATOM 3 C CYS A 0 3.596 -0.850 26.474 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB CYS A 0 3.262 -0.571 28.934 1.00 0.00 C
|
| 6 |
+
ATOM 5 O CYS A 0 4.085 -1.960 26.259 1.00 0.00 O
|
| 7 |
+
ATOM 6 SG CYS A 0 4.534 0.709 29.014 1.00 0.00 S
|
| 8 |
+
ATOM 7 N ALA A 1 3.850 0.110 25.738 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA ALA A 1 4.871 -0.029 24.703 1.00 0.00 C
|
| 10 |
+
ATOM 9 C ALA A 1 5.629 1.280 24.500 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB ALA A 1 4.239 -0.483 23.390 1.00 0.00 C
|
| 12 |
+
ATOM 11 O ALA A 1 5.043 2.362 24.582 1.00 0.00 O
|
| 13 |
+
ATOM 12 N CYS A 2 6.912 1.277 24.099 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA CYS A 2 7.859 2.379 23.969 1.00 0.00 C
|
| 15 |
+
ATOM 14 C CYS A 2 8.670 2.253 22.684 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB CYS A 2 8.799 2.422 25.173 1.00 0.00 C
|
| 17 |
+
ATOM 16 O CYS A 2 8.719 1.181 22.079 1.00 0.00 O
|
| 18 |
+
ATOM 17 SG CYS A 2 7.983 2.883 26.717 1.00 0.00 S
|
| 19 |
+
ATOM 18 N SER A 3 9.441 3.278 22.337 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA SER A 3 10.266 3.512 21.156 1.00 0.00 C
|
| 21 |
+
ATOM 20 C SER A 3 11.615 2.811 21.276 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB SER A 3 10.478 5.010 20.938 1.00 0.00 C
|
| 23 |
+
ATOM 22 O SER A 3 12.163 2.334 20.280 1.00 0.00 O
|
| 24 |
+
ATOM 23 OG SER A 3 9.267 5.639 20.555 1.00 0.00 O
|
| 25 |
+
TER 24 SER A 3
|
| 26 |
+
ENDMDL
|
| 27 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/CACS.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:db579bac4319371b4a41662776f904d4a08aef757ba74a92c8d141ba4de5314a
|
| 3 |
+
size 8805696
|
mdgen/workdir/s7_frame0proj_big48/xtc/CPEE.pdb
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N CYS A 0 -1.997 26.788 -1.790 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA CYS A 0 -0.819 27.406 -1.192 1.00 0.00 C
|
| 4 |
+
ATOM 3 C CYS A 0 0.087 26.356 -0.561 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB CYS A 0 -1.229 28.437 -0.141 1.00 0.00 C
|
| 6 |
+
ATOM 5 O CYS A 0 -0.153 25.919 0.566 1.00 0.00 O
|
| 7 |
+
ATOM 6 SG CYS A 0 0.152 29.400 0.512 1.00 0.00 S
|
| 8 |
+
ATOM 7 N PRO A 1 1.183 25.959 -1.280 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA PRO A 1 2.272 25.109 -0.792 1.00 0.00 C
|
| 10 |
+
ATOM 9 C PRO A 1 3.098 25.780 0.303 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB PRO A 1 3.118 24.866 -2.044 1.00 0.00 C
|
| 12 |
+
ATOM 11 O PRO A 1 3.134 27.011 0.387 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG PRO A 1 3.021 26.138 -2.823 1.00 0.00 C
|
| 14 |
+
ATOM 13 CD PRO A 1 1.619 26.663 -2.709 1.00 0.00 C
|
| 15 |
+
ATOM 14 N GLU A 2 3.879 25.017 1.005 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA GLU A 2 5.098 25.422 1.699 1.00 0.00 C
|
| 17 |
+
ATOM 16 C GLU A 2 6.330 25.195 0.829 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB GLU A 2 5.240 24.664 3.021 1.00 0.00 C
|
| 19 |
+
ATOM 18 O GLU A 2 6.301 24.385 -0.100 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG GLU A 2 4.117 24.937 4.011 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD GLU A 2 4.315 24.243 5.350 1.00 0.00 C
|
| 22 |
+
ATOM 21 OE1 GLU A 2 4.949 23.164 5.387 1.00 0.00 O
|
| 23 |
+
ATOM 22 OE2 GLU A 2 3.832 24.783 6.370 1.00 0.00 O
|
| 24 |
+
ATOM 23 N GLU A 3 7.497 25.837 1.121 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLU A 3 8.820 25.625 0.542 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLU A 3 9.469 24.359 1.095 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLU A 3 9.721 26.835 0.802 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLU A 3 10.046 23.572 0.343 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLU A 3 8.965 28.149 0.927 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLU A 3 9.863 29.371 0.820 1.00 0.00 C
|
| 31 |
+
ATOM 30 OE1 GLU A 3 9.396 30.496 1.113 1.00 0.00 O
|
| 32 |
+
ATOM 31 OE2 GLU A 3 11.043 29.203 0.440 1.00 0.00 O
|
| 33 |
+
TER 32 GLU A 3
|
| 34 |
+
ENDMDL
|
| 35 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/CPEE.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8a6a9613e621a881ec1915a8c6f8ee8d7a2324bbd888e77275600d437d8628be
|
| 3 |
+
size 10344720
|
mdgen/workdir/s7_frame0proj_big48/xtc/CPYV.pdb
ADDED
|
@@ -0,0 +1,36 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N CYS A 0 5.375 4.628 20.719 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA CYS A 0 5.082 3.199 20.750 1.00 0.00 C
|
| 4 |
+
ATOM 3 C CYS A 0 4.172 2.854 21.923 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB CYS A 0 6.375 2.389 20.841 1.00 0.00 C
|
| 6 |
+
ATOM 5 O CYS A 0 4.419 3.280 23.052 1.00 0.00 O
|
| 7 |
+
ATOM 6 SG CYS A 0 6.186 0.660 20.353 1.00 0.00 S
|
| 8 |
+
ATOM 7 N PRO A 1 3.026 2.183 21.804 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA PRO A 1 2.041 2.010 22.875 1.00 0.00 C
|
| 10 |
+
ATOM 9 C PRO A 1 2.605 1.259 24.079 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB PRO A 1 0.927 1.204 22.202 1.00 0.00 C
|
| 12 |
+
ATOM 11 O PRO A 1 3.161 0.169 23.926 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG PRO A 1 0.933 1.659 20.779 1.00 0.00 C
|
| 14 |
+
ATOM 13 CD PRO A 1 2.349 1.957 20.379 1.00 0.00 C
|
| 15 |
+
ATOM 14 N TYR A 2 2.264 1.673 25.308 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA TYR A 2 2.820 1.320 26.609 1.00 0.00 C
|
| 17 |
+
ATOM 16 C TYR A 2 4.290 1.712 26.699 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB TYR A 2 2.663 -0.180 26.872 1.00 0.00 C
|
| 19 |
+
ATOM 18 O TYR A 2 4.621 2.805 27.165 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG TYR A 2 3.009 -0.589 28.283 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD1 TYR A 2 4.054 -1.475 28.536 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD2 TYR A 2 2.293 -0.091 29.366 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE1 TYR A 2 4.376 -1.856 29.835 1.00 0.00 C
|
| 24 |
+
ATOM 23 CE2 TYR A 2 2.605 -0.465 30.669 1.00 0.00 C
|
| 25 |
+
ATOM 24 OH TYR A 2 3.961 -1.720 32.181 1.00 0.00 O
|
| 26 |
+
ATOM 25 CZ TYR A 2 3.647 -1.346 30.893 1.00 0.00 C
|
| 27 |
+
ATOM 26 N VAL A 3 5.402 0.990 26.306 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA VAL A 3 6.789 1.351 26.031 1.00 0.00 C
|
| 29 |
+
ATOM 28 C VAL A 3 7.084 1.174 24.544 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB VAL A 3 7.772 0.507 26.874 1.00 0.00 C
|
| 31 |
+
ATOM 30 O VAL A 3 6.792 0.124 23.966 1.00 0.00 O
|
| 32 |
+
ATOM 31 CG1 VAL A 3 9.212 0.743 26.421 1.00 0.00 C
|
| 33 |
+
ATOM 32 CG2 VAL A 3 7.615 0.830 28.358 1.00 0.00 C
|
| 34 |
+
TER 33 VAL A 3
|
| 35 |
+
ENDMDL
|
| 36 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/CPYV.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:71d9885d3bbb0effa085abbe91d18934661b5017f4043aea49703e4a16a31b31
|
| 3 |
+
size 10526672
|
mdgen/workdir/s7_frame0proj_big48/xtc/CSYR.pdb
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N CYS A 0 1.099 -4.174 29.345 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA CYS A 0 1.148 -2.758 29.000 1.00 0.00 C
|
| 4 |
+
ATOM 3 C CYS A 0 2.464 -2.409 28.315 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB CYS A 0 0.969 -1.895 30.249 1.00 0.00 C
|
| 6 |
+
ATOM 5 O CYS A 0 3.539 -2.626 28.878 1.00 0.00 O
|
| 7 |
+
ATOM 6 SG CYS A 0 1.321 -0.144 29.981 1.00 0.00 S
|
| 8 |
+
ATOM 7 N SER A 1 2.411 -1.777 27.137 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA SER A 1 3.539 -1.388 26.297 1.00 0.00 C
|
| 10 |
+
ATOM 9 C SER A 1 4.197 -0.112 26.811 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB SER A 1 3.086 -1.190 24.850 1.00 0.00 C
|
| 12 |
+
ATOM 11 O SER A 1 5.132 0.403 26.194 1.00 0.00 O
|
| 13 |
+
ATOM 12 OG SER A 1 2.109 -0.168 24.763 1.00 0.00 O
|
| 14 |
+
ATOM 13 N TYR A 2 3.909 0.503 28.101 1.00 0.00 N
|
| 15 |
+
ATOM 14 CA TYR A 2 4.578 1.701 28.594 1.00 0.00 C
|
| 16 |
+
ATOM 15 C TYR A 2 6.093 1.544 28.532 1.00 0.00 C
|
| 17 |
+
ATOM 16 CB TYR A 2 4.143 2.008 30.030 1.00 0.00 C
|
| 18 |
+
ATOM 17 O TYR A 2 6.635 0.525 28.966 1.00 0.00 O
|
| 19 |
+
ATOM 18 CG TYR A 2 4.990 3.056 30.710 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD1 TYR A 2 6.170 2.710 31.363 1.00 0.00 C
|
| 21 |
+
ATOM 20 CD2 TYR A 2 4.611 4.394 30.702 1.00 0.00 C
|
| 22 |
+
ATOM 21 CE1 TYR A 2 6.953 3.672 31.993 1.00 0.00 C
|
| 23 |
+
ATOM 22 CE2 TYR A 2 5.385 5.365 31.328 1.00 0.00 C
|
| 24 |
+
ATOM 23 OH TYR A 2 7.324 5.952 32.592 1.00 0.00 O
|
| 25 |
+
ATOM 24 CZ TYR A 2 6.553 4.995 31.970 1.00 0.00 C
|
| 26 |
+
ATOM 25 N ARG A 3 6.768 2.542 27.955 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA ARG A 3 8.219 2.619 28.094 1.00 0.00 C
|
| 28 |
+
ATOM 27 C ARG A 3 8.680 4.066 28.232 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB ARG A 3 8.909 1.961 26.897 1.00 0.00 C
|
| 30 |
+
ATOM 29 O ARG A 3 9.729 4.335 28.820 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG ARG A 3 10.427 1.976 26.977 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD ARG A 3 10.949 0.963 27.986 1.00 0.00 C
|
| 33 |
+
ATOM 32 NE ARG A 3 10.690 -0.408 27.556 1.00 0.00 N
|
| 34 |
+
ATOM 33 NH1 ARG A 3 11.335 -1.376 29.552 1.00 0.00 N
|
| 35 |
+
ATOM 34 NH2 ARG A 3 10.613 -2.689 27.818 1.00 0.00 N
|
| 36 |
+
ATOM 35 CZ ARG A 3 10.880 -1.488 28.310 1.00 0.00 C
|
| 37 |
+
TER 36 ARG A 3
|
| 38 |
+
ENDMDL
|
| 39 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/CSYR.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:fee64c142fe41e7c14fede5a40db5d304800210e62c246acd2f678ba2c1c4a65
|
| 3 |
+
size 11098468
|
mdgen/workdir/s7_frame0proj_big48/xtc/DLCG.pdb
ADDED
|
@@ -0,0 +1,30 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N ASP A 0 -0.692 0.598 26.008 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASP A 0 0.270 1.250 25.125 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASP A 0 1.693 1.099 25.657 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASP A 0 -0.074 2.731 24.956 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASP A 0 1.904 1.026 26.870 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASP A 0 -1.405 2.955 24.260 1.00 0.00 C
|
| 8 |
+
ATOM 7 OD1 ASP A 0 -1.916 2.021 23.604 1.00 0.00 O
|
| 9 |
+
ATOM 8 OD2 ASP A 0 -1.948 4.076 24.367 1.00 0.00 O
|
| 10 |
+
ATOM 9 N LEU A 1 2.597 1.135 24.741 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LEU A 1 4.031 1.070 25.000 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LEU A 1 4.557 2.416 25.490 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LEU A 1 4.785 0.644 23.738 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LEU A 1 3.930 3.452 25.260 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LEU A 1 4.492 -0.764 23.216 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD1 LEU A 1 4.672 -0.816 21.702 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD2 LEU A 1 5.391 -1.787 23.902 1.00 0.00 C
|
| 18 |
+
ATOM 17 N CYS A 2 5.819 2.387 26.046 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA CYS A 2 6.418 3.619 26.547 1.00 0.00 C
|
| 20 |
+
ATOM 19 C CYS A 2 6.974 4.459 25.404 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB CYS A 2 7.529 3.306 27.549 1.00 0.00 C
|
| 22 |
+
ATOM 21 O CYS A 2 7.741 3.961 24.577 1.00 0.00 O
|
| 23 |
+
ATOM 22 SG CYS A 2 6.959 2.411 29.011 1.00 0.00 S
|
| 24 |
+
ATOM 23 N GLY A 3 6.618 5.766 25.483 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLY A 3 7.121 6.852 24.656 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLY A 3 6.991 8.212 25.314 1.00 0.00 C
|
| 27 |
+
ATOM 26 O GLY A 3 6.822 8.306 26.531 1.00 0.00 O
|
| 28 |
+
TER 27 GLY A 3
|
| 29 |
+
ENDMDL
|
| 30 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/DLCG.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a2fbe215c63ce4a4be52a565012d9bed4bb384abec4d701ee1b47a354143c144
|
| 3 |
+
size 9372536
|
mdgen/workdir/s7_frame0proj_big48/xtc/DQKV.pdb
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N ASP A 0 2.044 -1.607 28.432 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASP A 0 2.479 -0.329 27.875 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASP A 0 3.930 -0.399 27.406 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASP A 0 2.312 0.790 28.905 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASP A 0 4.851 -0.125 28.178 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASP A 0 0.858 1.128 29.184 1.00 0.00 C
|
| 8 |
+
ATOM 7 OD1 ASP A 0 -0.041 0.474 28.612 1.00 0.00 O
|
| 9 |
+
ATOM 8 OD2 ASP A 0 0.609 2.058 29.981 1.00 0.00 O
|
| 10 |
+
ATOM 9 N GLN A 1 4.173 -0.801 26.116 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA GLN A 1 5.519 -1.010 25.594 1.00 0.00 C
|
| 12 |
+
ATOM 11 C GLN A 1 6.073 0.270 24.972 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB GLN A 1 5.527 -2.140 24.563 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLN A 1 7.249 0.331 24.609 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG GLN A 1 5.065 -3.481 25.117 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD GLN A 1 6.162 -4.215 25.866 1.00 0.00 C
|
| 17 |
+
ATOM 16 NE2 GLN A 1 5.817 -4.777 27.020 1.00 0.00 N
|
| 18 |
+
ATOM 17 OE1 GLN A 1 7.308 -4.277 25.412 1.00 0.00 O
|
| 19 |
+
ATOM 18 N LYS A 2 5.460 1.440 25.074 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA LYS A 2 5.840 2.760 24.578 1.00 0.00 C
|
| 21 |
+
ATOM 20 C LYS A 2 7.039 3.311 25.344 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB LYS A 2 4.663 3.731 24.679 1.00 0.00 C
|
| 23 |
+
ATOM 22 O LYS A 2 7.282 2.924 26.489 1.00 0.00 O
|
| 24 |
+
ATOM 23 CG LYS A 2 4.270 4.082 26.107 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD LYS A 2 3.145 5.108 26.141 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE LYS A 2 2.745 5.453 27.569 1.00 0.00 C
|
| 27 |
+
ATOM 26 NZ LYS A 2 3.782 6.287 28.249 1.00 0.00 N
|
| 28 |
+
ATOM 27 N VAL A 3 7.878 4.157 24.601 1.00 0.00 N
|
| 29 |
+
ATOM 28 CA VAL A 3 9.203 4.590 25.031 1.00 0.00 C
|
| 30 |
+
ATOM 29 C VAL A 3 9.170 6.072 25.396 1.00 0.00 C
|
| 31 |
+
ATOM 30 CB VAL A 3 10.266 4.333 23.940 1.00 0.00 C
|
| 32 |
+
ATOM 31 O VAL A 3 8.871 6.431 26.537 1.00 0.00 O
|
| 33 |
+
ATOM 32 CG1 VAL A 3 11.655 4.734 24.433 1.00 0.00 C
|
| 34 |
+
ATOM 33 CG2 VAL A 3 10.249 2.866 23.514 1.00 0.00 C
|
| 35 |
+
TER 34 VAL A 3
|
| 36 |
+
ENDMDL
|
| 37 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/DQKV.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8d510a98abcd0ce9acd6a0819f7f2b98cfd583529b9a6e1efd8043951598ee74
|
| 3 |
+
size 10665396
|
mdgen/workdir/s7_frame0proj_big48/xtc/EDQK.pdb
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
MODEL 0
|
| 2 |
+
ATOM 1 N GLU A 0 0.842 1.870 30.688 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLU A 0 1.420 2.311 29.422 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLU A 0 2.904 1.964 29.342 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB GLU A 0 1.221 3.817 29.235 1.00 0.00 C
|
| 6 |
+
ATOM 5 O GLU A 0 3.656 2.211 30.287 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG GLU A 0 1.749 4.347 27.910 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD GLU A 0 1.037 3.759 26.702 1.00 0.00 C
|
| 9 |
+
ATOM 8 OE1 GLU A 0 1.002 4.417 25.638 1.00 0.00 O
|
| 10 |
+
ATOM 9 OE2 GLU A 0 0.510 2.630 26.821 1.00 0.00 O
|
| 11 |
+
ATOM 10 N ASP A 1 3.283 1.295 28.220 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA ASP A 1 4.641 0.780 28.078 1.00 0.00 C
|
| 13 |
+
ATOM 12 C ASP A 1 5.650 1.919 27.954 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB ASP A 1 4.739 -0.145 26.863 1.00 0.00 C
|
| 15 |
+
ATOM 14 O ASP A 1 5.398 2.907 27.262 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG ASP A 1 3.925 -1.417 27.019 1.00 0.00 C
|
| 17 |
+
ATOM 16 OD1 ASP A 1 3.614 -2.071 25.999 1.00 0.00 O
|
| 18 |
+
ATOM 17 OD2 ASP A 1 3.589 -1.768 28.170 1.00 0.00 O
|
| 19 |
+
ATOM 18 N GLN A 2 6.863 1.744 28.550 1.00 0.00 N
|
| 20 |
+
ATOM 19 CA GLN A 2 7.699 2.930 28.703 1.00 0.00 C
|
| 21 |
+
ATOM 20 C GLN A 2 8.618 3.115 27.499 1.00 0.00 C
|
| 22 |
+
ATOM 21 CB GLN A 2 8.527 2.842 29.986 1.00 0.00 C
|
| 23 |
+
ATOM 22 O GLN A 2 9.824 2.877 27.589 1.00 0.00 O
|
| 24 |
+
ATOM 23 CG GLN A 2 7.691 2.663 31.246 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD GLN A 2 6.949 3.925 31.643 1.00 0.00 C
|
| 26 |
+
ATOM 25 NE2 GLN A 2 5.629 3.910 31.489 1.00 0.00 N
|
| 27 |
+
ATOM 26 OE1 GLN A 2 7.556 4.906 32.084 1.00 0.00 O
|
| 28 |
+
ATOM 27 N LYS A 3 8.105 3.709 26.332 1.00 0.00 N
|
| 29 |
+
ATOM 28 CA LYS A 3 8.711 3.889 25.016 1.00 0.00 C
|
| 30 |
+
ATOM 29 C LYS A 3 9.517 5.183 24.953 1.00 0.00 C
|
| 31 |
+
ATOM 30 CB LYS A 3 7.638 3.887 23.926 1.00 0.00 C
|
| 32 |
+
ATOM 31 O LYS A 3 9.173 6.167 25.610 1.00 0.00 O
|
| 33 |
+
ATOM 32 CG LYS A 3 6.573 4.959 24.104 1.00 0.00 C
|
| 34 |
+
ATOM 33 CD LYS A 3 5.221 4.499 23.573 1.00 0.00 C
|
| 35 |
+
ATOM 34 CE LYS A 3 4.449 3.708 24.620 1.00 0.00 C
|
| 36 |
+
ATOM 35 NZ LYS A 3 3.008 3.561 24.252 1.00 0.00 N
|
| 37 |
+
TER 36 LYS A 3
|
| 38 |
+
ENDMDL
|
| 39 |
+
END
|
mdgen/workdir/s7_frame0proj_big48/xtc/EDQK.xtc
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:93f2f54dcac0aaa3e1962db962335443c751011a30d11ba4ae86ef049a99c341
|
| 3 |
+
size 11038496
|