diff --git "a/examples/partial_diffusion/design.cif" "b/examples/partial_diffusion/design.cif" --- "a/examples/partial_diffusion/design.cif" +++ "b/examples/partial_diffusion/design.cif" @@ -1,9 +1,9 @@ -data_partial_diffusion.cif +data_design.cif # -_entry.id partial_diffusion.cif +_entry.id design.cif _entry.author unknown_user -_entry.date 2026-10-15 -_entry.time 08:31:40 +_entry.date 2026-10-20 +_entry.time 10:25:28 # loop_ _chem_comp.id @@ -19,7 +19,8 @@ ASN ASN 'L-PEPTIDE LINKING' ? ? ? ? ASP ASP 'L-PEPTIDE LINKING' ? ? ? ? GLN GLN 'L-PEPTIDE LINKING' ? ? ? ? GLU GLU 'L-PEPTIDE LINKING' ? ? ? ? -GLY GLY 'L-PEPTIDE LINKING' ? ? ? ? +GLY GLY 'PEPTIDE LINKING' ? ? ? ? +HIS HIS 'L-PEPTIDE LINKING' ? ? ? ? ILE ILE 'L-PEPTIDE LINKING' ? ? ? ? LEU LEU 'L-PEPTIDE LINKING' ? ? ? ? LYS LYS 'L-PEPTIDE LINKING' ? ? ? ? @@ -151,6 +152,27 @@ GLY CA HA3 SING N GLY C O DOUB N GLY C OXT SING N GLY OXT HXT SING N +HIS N CA SING N +HIS N H SING N +HIS N H2 SING N +HIS CA C SING N +HIS CA CB SING N +HIS CA HA SING N +HIS C O DOUB N +HIS C OXT SING N +HIS CB CG SING N +HIS CB HB2 SING N +HIS CB HB3 SING N +HIS CG ND1 SING Y +HIS CG CD2 DOUB Y +HIS ND1 CE1 DOUB Y +HIS ND1 HD1 SING N +HIS CD2 NE2 SING Y +HIS CD2 HD2 SING N +HIS CE1 NE2 SING Y +HIS CE1 HE1 SING N +HIS NE2 HE2 SING N +HIS OXT HXT SING N ILE N CA SING N ILE N H SING N ILE N H2 SING N @@ -364,468 +386,467 @@ _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.pdbx_PDB_model_num _atom_site.id -ATOM N N . MET A 0 1 . 1 MET A N 55.12 1.0 ? -1 -1 False -1 0 . A1 -1 False 0 -1.728 11.966 5.02 1 1 -ATOM C CA . MET A 0 1 . 1 MET A CA 61.21 1.0 ? -1 -1 False -1 0 . A1 -1 False 1 -2.5 10.707 4.982 1 2 -ATOM C C . MET A 0 1 . 1 MET A C 13.32 1.0 ? -1 -1 False -1 0 . A1 -1 False 2 -1.552 9.53 5.232 1 3 -ATOM O O . MET A 0 1 . 1 MET A O 44.44 1.0 ? -1 -1 False -1 0 . A1 -1 False 3 -0.351 9.608 5.02 1 4 -ATOM C CB . MET A 0 1 . 1 MET A CB 75.25 1.0 ? -1 -1 False -1 0 . A1 -1 False 4 -3.222 10.554 3.654 1 5 -ATOM C CG . MET A 0 1 . 1 MET A CG 54.41 1.0 ? -1 -1 False -1 0 . A1 -1 False 5 -4.541 11.459 3.575 1 6 -ATOM S SD . MET A 0 1 . 1 MET A SD 71.24 1.0 ? -1 -1 False -1 0 . A1 -1 False 6 -5.371 11.139 2.013 1 7 -ATOM C CE . MET A 0 1 . 1 MET A CE 72.4 1.0 ? -1 -1 False -1 0 . A1 -1 False 7 -4.345 12.093 0.9 1 8 -ATOM N N . GLU A 0 2 . 2 GLU A N 63.43 1.0 ? -1 -1 False -1 0 . A2 -1 False 8 -2.032 8.405 5.665 1 9 -ATOM C CA . GLU A 0 2 . 2 GLU A CA 72.25 1.0 ? -1 -1 False -1 0 . A2 -1 False 9 -1.333 7.126 5.849 1 10 -ATOM C C . GLU A 0 2 . 2 GLU A C 43.4 1.0 ? -1 -1 False -1 0 . A2 -1 False 10 -2.051 6.047 5.029 1 11 -ATOM O O . GLU A 0 2 . 2 GLU A O 61.13 1.0 ? -1 -1 False -1 0 . A2 -1 False 11 -3.277 5.973 4.995 1 12 -ATOM C CB . GLU A 0 2 . 2 GLU A CB 71.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 12 -1.285 6.74 7.334 1 13 -ATOM C CG . GLU A 0 2 . 2 GLU A CG 32.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 13 -0.557 5.427 7.617 1 14 -ATOM C CD . GLU A 0 2 . 2 GLU A CD 32.14 1.0 ? -1 -1 False -1 0 . A2 -1 False 14 -0.518 5.026 9.072 1 15 -ATOM O OE1 . GLU A 0 2 . 2 GLU A OE1 11.24 1.0 ? -1 -1 False -1 0 . A2 -1 False 15 0.512 5.124 9.678 1 16 -ATOM O OE2 . GLU A 0 2 . 2 GLU A OE2 32.02 1.0 ? -1 -1 False -1 0 . A2 -1 False 16 -1.527 4.528 9.58 1 17 -ATOM N N . MET A 0 3 . 3 MET A N 70.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 17 -1.235 5.173 4.368 1 18 -ATOM C CA . MET A 0 3 . 3 MET A CA 61.42 1.0 ? -1 -1 False -1 0 . A3 -1 False 18 -1.745 3.957 3.709 1 19 -ATOM C C . MET A 0 3 . 3 MET A C 12.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 19 -1.018 2.732 4.255 1 20 -ATOM O O . MET A 0 3 . 3 MET A O 52.35 1.0 ? -1 -1 False -1 0 . A3 -1 False 20 0.208 2.712 4.324 1 21 -ATOM C CB . MET A 0 3 . 3 MET A CB 21.25 1.0 ? -1 -1 False -1 0 . A3 -1 False 21 -1.544 4.082 2.175 1 22 -ATOM C CG . MET A 0 3 . 3 MET A CG 64.24 1.0 ? -1 -1 False -1 0 . A3 -1 False 22 -2.143 2.942 1.394 1 23 -ATOM S SD . MET A 0 3 . 3 MET A SD 11.54 1.0 ? -1 -1 False -1 0 . A3 -1 False 23 -1.976 3.166 -0.374 1 24 -ATOM C CE . MET A 0 3 . 3 MET A CE 23.03 1.0 ? -1 -1 False -1 0 . A3 -1 False 24 -2.819 1.662 -1.018 1 25 -ATOM N N . ILE A 0 4 . 4 ILE A N 64.41 1.0 ? -1 -1 False -1 0 . A4 -1 False 25 -1.835 1.653 4.615 1 26 -ATOM C CA . ILE A 0 4 . 4 ILE A CA 71.44 1.0 ? -1 -1 False -1 0 . A4 -1 False 26 -1.327 0.345 5.04 1 27 -ATOM C C . ILE A 0 4 . 4 ILE A C 41.05 1.0 ? -1 -1 False -1 0 . A4 -1 False 27 -1.769 -0.671 3.97 1 28 -ATOM O O . ILE A 0 4 . 4 ILE A O 3.31 1.0 ? -1 -1 False -1 0 . A4 -1 False 28 -2.938 -0.749 3.633 1 29 -ATOM C CB . ILE A 0 4 . 4 ILE A CB 4.51 1.0 ? -1 -1 False -1 0 . A4 -1 False 29 -1.84 -0.034 6.446 1 30 -ATOM C CG1 . ILE A 0 4 . 4 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 30 -1.404 1.018 7.471 1 31 -ATOM C CG2 . ILE A 0 4 . 4 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 31 -1.317 -1.413 6.866 1 32 -ATOM C CD1 . ILE A 0 4 . 4 ILE A CD1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 32 -1.976 0.808 8.868 1 33 -ATOM N N . ILE A 0 5 . 5 ILE A N 23.43 1.0 ? -1 -1 False -1 0 . A5 -1 False 33 -0.778 -1.421 3.478 1 34 -ATOM C CA . ILE A 0 5 . 5 ILE A CA 2.14 1.0 ? -1 -1 False -1 0 . A5 -1 False 34 -0.981 -2.466 2.477 1 35 -ATOM C C . ILE A 0 5 . 5 ILE A C 34.22 1.0 ? -1 -1 False -1 0 . A5 -1 False 35 -0.554 -3.794 3.112 1 36 -ATOM O O . ILE A 0 5 . 5 ILE A O 12.12 1.0 ? -1 -1 False -1 0 . A5 -1 False 36 0.533 -3.901 3.737 1 37 -ATOM C CB . ILE A 0 5 . 5 ILE A CB 35.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 37 -0.156 -2.146 1.188 1 38 -ATOM C CG1 . ILE A 0 5 . 5 ILE A CG1 35.34 1.0 ? -1 -1 False -1 0 . A5 -1 False 38 -0.505 -0.728 0.661 1 39 -ATOM C CG2 . ILE A 0 5 . 5 ILE A CG2 71.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 39 -0.451 -3.193 0.104 1 40 -ATOM C CD1 . ILE A 0 5 . 5 ILE A CD1 22.53 1.0 ? -1 -1 False -1 0 . A5 -1 False 40 0.474 -0.191 -0.394 1 41 -ATOM N N . ARG A 0 6 . 6 ARG A N 12.41 1.0 ? -1 -1 False -1 0 . A6 -1 False 41 -1.338 -4.875 2.929 1 42 -ATOM C CA . ARG A 0 6 . 6 ARG A CA 41.44 1.0 ? -1 -1 False -1 0 . A6 -1 False 42 -1.042 -6.233 3.412 1 43 -ATOM C C . ARG A 0 6 . 6 ARG A C 61.13 1.0 ? -1 -1 False -1 0 . A6 -1 False 43 -1.147 -7.214 2.265 1 44 -ATOM O O . ARG A 0 6 . 6 ARG A O 42.4 1.0 ? -1 -1 False -1 0 . A6 -1 False 44 -2.117 -7.19 1.479 1 45 -ATOM C CB . ARG A 0 6 . 6 ARG A CB 11.45 1.0 ? -1 -1 False -1 0 . A6 -1 False 45 -1.97 -6.648 4.54 1 46 -ATOM C CG . ARG A 0 6 . 6 ARG A CG 54.14 1.0 ? -1 -1 False -1 0 . A6 -1 False 46 -1.887 -5.691 5.766 1 47 -ATOM C CD . ARG A 0 6 . 6 ARG A CD 12.1 1.0 ? -1 -1 False -1 0 . A6 -1 False 47 -2.79 -6.174 6.889 1 48 -ATOM N NE . ARG A 0 6 . 6 ARG A NE 33.33 1.0 ? -1 -1 False -1 0 . A6 -1 False 48 -2.273 -7.414 7.533 1 49 -ATOM C CZ . ARG A 0 6 . 6 ARG A CZ 64.52 1.0 ? -1 -1 False -1 0 . A6 -1 False 49 -2.663 -7.883 8.686 1 50 -ATOM N NH1 . ARG A 0 6 . 6 ARG A NH1 2.12 1.0 ? -1 -1 False -1 0 . A6 -1 False 50 -2.097 -9.006 9.155 1 51 -ATOM N NH2 . ARG A 0 6 . 6 ARG A NH2 22.35 1.0 +1 -1 -1 False -1 0 . A6 -1 False 51 -3.581 -7.239 9.389 1 52 -ATOM N N . PHE A 0 7 . 7 PHE A N 4.33 1.0 ? -1 -1 False -1 0 . A7 -1 False 52 -0.144 -8.148 2.189 1 53 -ATOM C CA . PHE A 0 7 . 7 PHE A CA 30.45 1.0 ? -1 -1 False -1 0 . A7 -1 False 53 -0.065 -9.227 1.213 1 54 -ATOM C C . PHE A 0 7 . 7 PHE A C 42.31 1.0 ? -1 -1 False -1 0 . A7 -1 False 54 0.027 -10.565 1.926 1 55 -ATOM O O . PHE A 0 7 . 7 PHE A O 40.14 1.0 ? -1 -1 False -1 0 . A7 -1 False 55 0.766 -10.712 2.873 1 56 -ATOM C CB . PHE A 0 7 . 7 PHE A CB 53.54 1.0 ? -1 -1 False -1 0 . A7 -1 False 56 1.122 -9.008 0.275 1 57 -ATOM C CG . PHE A 0 7 . 7 PHE A CG 3.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 57 1.059 -7.704 -0.526 1 58 -ATOM C CD1 . PHE A 0 7 . 7 PHE A CD1 21.02 1.0 ? -1 -1 False -1 0 . A7 -1 False 58 0.358 -7.655 -1.737 1 59 -ATOM C CD2 . PHE A 0 7 . 7 PHE A CD2 52.44 1.0 ? -1 -1 False -1 0 . A7 -1 False 59 1.713 -6.571 -0.076 1 60 -ATOM C CE1 . PHE A 0 7 . 7 PHE A CE1 2.22 1.0 ? -1 -1 False -1 0 . A7 -1 False 60 0.287 -6.454 -2.44 1 61 -ATOM C CE2 . PHE A 0 7 . 7 PHE A CE2 65.35 1.0 ? -1 -1 False -1 0 . A7 -1 False 61 1.674 -5.399 -0.809 1 62 -ATOM C CZ . PHE A 0 7 . 7 PHE A CZ 2.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 62 0.927 -5.321 -1.971 1 63 -ATOM N N . SER A 0 28 . 28 SER A N 14.34 1.0 ? -1 -1 False -1 0 . A28 -1 False 63 8.911 9.509 -7.83 1 64 -ATOM C CA . SER A 0 28 . 28 SER A CA 33.04 1.0 ? -1 -1 False -1 0 . A28 -1 False 64 9.246 9.427 -6.414 1 65 -ATOM C C . SER A 0 28 . 28 SER A C 61.42 1.0 ? -1 -1 False -1 0 . A28 -1 False 65 8.245 10.262 -5.613 1 66 -ATOM O O . SER A 0 28 . 28 SER A O 71.1 1.0 ? -1 -1 False -1 0 . A28 -1 False 66 7.918 11.37 -5.989 1 67 -ATOM C CB . SER A 0 28 . 28 SER A CB 21.44 1.0 ? -1 -1 False -1 0 . A28 -1 False 67 10.671 9.861 -6.126 1 68 -ATOM O OG . SER A 0 28 . 28 SER A OG nan 1.0 ? -1 -1 False -1 0 . A28 -1 False 68 10.964 11.136 -6.577 1 69 -ATOM N N . PHE A 0 29 . 29 PHE A N 15.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 69 7.782 9.68 -4.527 1 70 -ATOM C CA . PHE A 0 29 . 29 PHE A CA 13.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 70 6.932 10.398 -3.579 1 71 -ATOM C C . PHE A 0 29 . 29 PHE A C 20.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 71 7.767 10.972 -2.417 1 72 -ATOM O O . PHE A 0 29 . 29 PHE A O 0.4 1.0 ? -1 -1 False -1 0 . A29 -1 False 72 8.778 10.343 -2.027 1 73 -ATOM C CB . PHE A 0 29 . 29 PHE A CB 14.1 1.0 ? -1 -1 False -1 0 . A29 -1 False 73 5.824 9.47 -3.049 1 74 -ATOM C CG . PHE A 0 29 . 29 PHE A CG 20.15 1.0 ? -1 -1 False -1 0 . A29 -1 False 74 4.95 8.865 -4.114 1 75 -ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 32.13 1.0 ? -1 -1 False -1 0 . A29 -1 False 75 4.667 9.578 -5.278 1 76 -ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 71.53 1.0 ? -1 -1 False -1 0 . A29 -1 False 76 4.442 7.566 -3.958 1 77 -ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 71.14 1.0 ? -1 -1 False -1 0 . A29 -1 False 77 3.885 8.992 -6.255 1 78 -ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 72.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 78 3.592 7.039 -4.888 1 79 -ATOM C CZ . PHE A 0 29 . 29 PHE A CZ 23.22 1.0 ? -1 -1 False -1 0 . A29 -1 False 79 3.378 7.722 -6.079 1 80 -ATOM N N . GLY A 0 30 . 30 GLY A N 42.43 1.0 ? -1 -1 False -1 0 . A30 -1 False 80 7.349 12.083 -1.909 1 81 -ATOM C CA . GLY A 0 30 . 30 GLY A CA 61.3 1.0 ? -1 -1 False -1 0 . A30 -1 False 81 7.913 12.618 -0.669 1 82 -ATOM C C . GLY A 0 30 . 30 GLY A C 2.4 1.0 ? -1 -1 False -1 0 . A30 -1 False 82 7.31 11.973 0.576 1 83 -ATOM O O . GLY A 0 30 . 30 GLY A O 24.03 1.0 ? -1 -1 False -1 0 . A30 -1 False 83 6.922 12.659 1.518 1 84 -ATOM N N . ALA A 0 31 . 31 ALA A N 21.44 1.0 ? -1 -1 False -1 0 . A31 -1 False 84 7.193 10.676 0.552 1 85 -ATOM C CA . ALA A 0 31 . 31 ALA A CA 1.32 1.0 ? -1 -1 False -1 0 . A31 -1 False 85 6.599 9.836 1.607 1 86 -ATOM C C . ALA A 0 31 . 31 ALA A C 62.21 1.0 ? -1 -1 False -1 0 . A31 -1 False 86 7.625 8.875 2.173 1 87 -ATOM O O . ALA A 0 31 . 31 ALA A O 75.55 1.0 ? -1 -1 False -1 0 . A31 -1 False 87 8.621 8.567 1.535 1 88 -ATOM C CB . ALA A 0 31 . 31 ALA A CB nan 1.0 ? -1 -1 False -1 0 . A31 -1 False 88 5.408 9.085 1.038 1 89 -ATOM N N . THR A 0 32 . 32 THR A N 21.33 1.0 ? -1 -1 False -1 0 . A32 -1 False 89 7.326 8.37 3.388 1 90 -ATOM C CA . THR A 0 32 . 32 THR A CA 63.51 1.0 ? -1 -1 False -1 0 . A32 -1 False 90 8.147 7.335 4.042 1 91 -ATOM C C . THR A 0 32 . 32 THR A C 62.45 1.0 ? -1 -1 False -1 0 . A32 -1 False 91 7.39 6.006 4.009 1 92 -ATOM O O . THR A 0 32 . 32 THR A O 31.21 1.0 ? -1 -1 False -1 0 . A32 -1 False 92 6.213 5.938 4.426 1 93 -ATOM C CB . THR A 0 32 . 32 THR A CB 33.44 1.0 ? -1 -1 False -1 0 . A32 -1 False 93 8.51 7.696 5.488 1 94 -ATOM O OG1 . THR A 0 32 . 32 THR A OG1 22.3 1.0 ? -1 -1 False -1 0 . A32 -1 False 94 9.197 8.965 5.478 1 95 -ATOM C CG2 . THR A 0 32 . 32 THR A CG2 55.32 1.0 ? -1 -1 False -1 0 . A32 -1 False 95 9.436 6.671 6.122 1 96 -ATOM N N . ALA A 0 33 . 33 ALA A N 11.12 1.0 ? -1 -1 False -1 0 . A33 -1 False 96 8.117 4.988 3.534 1 97 -ATOM C CA . ALA A 0 33 . 33 ALA A CA 62.52 1.0 ? -1 -1 False -1 0 . A33 -1 False 97 7.609 3.601 3.587 1 98 -ATOM C C . ALA A 0 33 . 33 ALA A C 55.24 1.0 ? -1 -1 False -1 0 . A33 -1 False 98 8.4 2.79 4.588 1 99 -ATOM O O . ALA A 0 33 . 33 ALA A O 50.25 1.0 ? -1 -1 False -1 0 . A33 -1 False 99 9.641 2.869 4.641 1 100 -ATOM C CB . ALA A 0 33 . 33 ALA A CB 64.45 1.0 ? -1 -1 False -1 0 . A33 -1 False 100 7.68 2.966 2.19 1 101 -ATOM N N . THR A 0 34 . 34 THR A N 11.53 1.0 ? -1 -1 False -1 0 . A34 -1 False 101 7.621 1.993 5.399 1 102 -ATOM C CA . THR A 0 34 . 34 THR A CA 52.32 1.0 ? -1 -1 False -1 0 . A34 -1 False 102 8.207 0.982 6.293 1 103 -ATOM C C . THR A 0 34 . 34 THR A C 60.03 1.0 ? -1 -1 False -1 0 . A34 -1 False 103 7.489 -0.336 6.06 1 104 -ATOM O O . THR A 0 34 . 34 THR A O 31.21 1.0 ? -1 -1 False -1 0 . A34 -1 False 104 6.283 -0.375 5.795 1 105 -ATOM C CB . THR A 0 34 . 34 THR A CB 42.34 1.0 ? -1 -1 False -1 0 . A34 -1 False 105 8.136 1.38 7.777 1 106 -ATOM O OG1 . THR A 0 34 . 34 THR A OG1 73.13 1.0 ? -1 -1 False -1 0 . A34 -1 False 106 6.761 1.622 8.08 1 107 -ATOM C CG2 . THR A 0 34 . 34 THR A CG2 10.55 1.0 ? -1 -1 False -1 0 . A34 -1 False 107 8.968 2.643 8.08 1 108 -ATOM N N . ASP A 0 35 . 35 ASP A N 64.41 1.0 ? -1 -1 False -1 0 . A35 -1 False 108 8.222 -1.432 6.126 1 109 -ATOM C CA . ASP A 0 35 . 35 ASP A CA 40.55 1.0 ? -1 -1 False -1 0 . A35 -1 False 109 7.722 -2.799 5.969 1 110 -ATOM C C . ASP A 0 35 . 35 ASP A C 2.3 1.0 ? -1 -1 False -1 0 . A35 -1 False 110 7.939 -3.634 7.239 1 111 -ATOM O O . ASP A 0 35 . 35 ASP A O 31.23 1.0 ? -1 -1 False -1 0 . A35 -1 False 111 8.894 -3.419 7.971 1 112 -ATOM C CB . ASP A 0 35 . 35 ASP A CB 55.12 1.0 ? -1 -1 False -1 0 . A35 -1 False 112 8.352 -3.487 4.729 1 113 -ATOM C CG . ASP A 0 35 . 35 ASP A CG 13.22 1.0 ? -1 -1 False -1 0 . A35 -1 False 113 9.812 -3.692 4.871 1 114 -ATOM O OD1 . ASP A 0 35 . 35 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A35 -1 False 114 10.573 -2.743 4.768 1 115 -ATOM O OD2 . ASP A 0 35 . 35 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A35 -1 False 115 10.241 -4.83 5.071 1 116 -ATOM N N . THR A 0 36 . 36 THR A N 31.53 1.0 ? -1 -1 False -1 0 . A36 -1 False 116 6.978 -4.572 7.504 1 117 -ATOM C CA . THR A 0 36 . 36 THR A CA 1.25 1.0 ? -1 -1 False -1 0 . A36 -1 False 117 7.088 -5.608 8.544 1 118 -ATOM C C . THR A 0 36 . 36 THR A C 35.22 1.0 ? -1 -1 False -1 0 . A36 -1 False 118 6.573 -6.916 7.982 1 119 -ATOM O O . THR A 0 36 . 36 THR A O 70.03 1.0 ? -1 -1 False -1 0 . A36 -1 False 119 5.565 -6.975 7.255 1 120 -ATOM C CB . THR A 0 36 . 36 THR A CB 14.14 1.0 ? -1 -1 False -1 0 . A36 -1 False 120 6.336 -5.258 9.833 1 121 -ATOM O OG1 . THR A 0 36 . 36 THR A OG1 3.04 1.0 ? -1 -1 False -1 0 . A36 -1 False 121 4.959 -4.99 9.491 1 122 -ATOM C CG2 . THR A 0 36 . 36 THR A CG2 70.21 1.0 ? -1 -1 False -1 0 . A36 -1 False 122 6.947 -4.016 10.517 1 123 -ATOM N N . LEU A 0 37 . 37 LEU A N 32.51 1.0 ? -1 -1 False -1 0 . A37 -1 False 123 7.217 -8.009 8.344 1 124 -ATOM C CA . LEU A 0 37 . 37 LEU A CA 54.12 1.0 ? -1 -1 False -1 0 . A37 -1 False 124 6.858 -9.377 7.978 1 125 -ATOM C C . LEU A 0 37 . 37 LEU A C 45.21 1.0 ? -1 -1 False -1 0 . A37 -1 False 125 6.616 -10.182 9.247 1 126 -ATOM O O . LEU A 0 37 . 37 LEU A O 72.31 1.0 ? -1 -1 False -1 0 . A37 -1 False 126 7.498 -10.314 10.117 1 127 -ATOM C CB . LEU A 0 37 . 37 LEU A CB 52.02 1.0 ? -1 -1 False -1 0 . A37 -1 False 127 7.996 -10.011 7.128 1 128 -ATOM C CG . LEU A 0 37 . 37 LEU A CG 22.11 1.0 ? -1 -1 False -1 0 . A37 -1 False 128 7.698 -11.418 6.581 1 129 -ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 44.41 1.0 ? -1 -1 False -1 0 . A37 -1 False 129 6.612 -11.398 5.556 1 130 -ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 2.15 1.0 ? -1 -1 False -1 0 . A37 -1 False 130 8.967 -11.994 5.908 1 131 -ATOM N N . ASP A 0 38 . 38 ASP A N 13.13 1.0 ? -1 -1 False -1 0 . A38 -1 False 131 5.391 -10.755 9.296 1 132 -ATOM C CA . ASP A 0 38 . 38 ASP A CA 5.11 1.0 ? -1 -1 False -1 0 . A38 -1 False 132 5.025 -11.746 10.356 1 133 -ATOM C C . ASP A 0 38 . 38 ASP A C 5.43 1.0 ? -1 -1 False -1 0 . A38 -1 False 133 4.512 -13.025 9.677 1 134 -ATOM O O . ASP A 0 38 . 38 ASP A O 54.31 1.0 ? -1 -1 False -1 0 . A38 -1 False 134 3.374 -13.113 9.194 1 135 -ATOM C CB . ASP A 0 38 . 38 ASP A CB 72.04 1.0 ? -1 -1 False -1 0 . A38 -1 False 135 3.955 -11.167 11.327 1 136 -ATOM C CG . ASP A 0 38 . 38 ASP A CG 13.01 1.0 ? -1 -1 False -1 0 . A38 -1 False 136 3.648 -12.117 12.494 1 137 -ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 32.41 1.0 ? -1 -1 False -1 0 . A38 -1 False 137 4.424 -13.084 12.67 1 138 -ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 11.33 1.0 ? -1 -1 False -1 0 . A38 -1 False 138 2.691 -11.85 13.188 1 139 -ATOM N N . GLY A 0 39 . 39 GLY A N 22.44 1.0 ? -1 -1 False -1 0 . A39 -1 False 139 5.423 -14.044 9.597 1 140 -ATOM C CA . GLY A 0 39 . 39 GLY A CA 63.33 1.0 ? -1 -1 False -1 0 . A39 -1 False 140 5.135 -15.279 8.864 1 141 -ATOM C C . GLY A 0 39 . 39 GLY A C 14.11 1.0 ? -1 -1 False -1 0 . A39 -1 False 141 4.909 -14.998 7.351 1 142 -ATOM O O . GLY A 0 39 . 39 GLY A O 43.35 1.0 ? -1 -1 False -1 0 . A39 -1 False 142 5.789 -14.468 6.657 1 143 -ATOM N N . ASP A 0 40 . 40 ASP A N 72.22 1.0 ? -1 -1 False -1 0 . A40 -1 False 143 3.637 -15.289 6.869 1 144 -ATOM C CA . ASP A 0 40 . 40 ASP A CA 24.32 1.0 ? -1 -1 False -1 0 . A40 -1 False 144 3.208 -15.059 5.492 1 145 -ATOM C C . ASP A 0 40 . 40 ASP A C 44.11 1.0 ? -1 -1 False -1 0 . A40 -1 False 145 2.495 -13.711 5.308 1 146 -ATOM O O . ASP A 0 40 . 40 ASP A O 33.53 1.0 ? -1 -1 False -1 0 . A40 -1 False 146 1.992 -13.398 4.223 1 147 -ATOM C CB . ASP A 0 40 . 40 ASP A CB 71.13 1.0 ? -1 -1 False -1 0 . A40 -1 False 147 2.324 -16.225 5.028 1 148 -ATOM C CG . ASP A 0 40 . 40 ASP A CG 30.3 1.0 ? -1 -1 False -1 0 . A40 -1 False 148 3.068 -17.539 4.921 1 149 -ATOM O OD1 . ASP A 0 40 . 40 ASP A OD1 22.21 1.0 ? -1 -1 False -1 0 . A40 -1 False 149 4.282 -17.539 4.53 1 150 -ATOM O OD2 . ASP A 0 40 . 40 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A40 -1 False 150 2.426 -18.574 5.167 1 151 -ATOM N N . ASP A 0 41 . 41 ASP A N 23.02 1.0 ? -1 -1 False -1 0 . A41 -1 False 151 2.429 -12.975 6.372 1 152 -ATOM C CA . ASP A 0 41 . 41 ASP A CA 5.22 1.0 ? -1 -1 False -1 0 . A41 -1 False 152 1.774 -11.656 6.355 1 153 -ATOM C C . ASP A 0 41 . 41 ASP A C 5.12 1.0 ? -1 -1 False -1 0 . A41 -1 False 153 2.829 -10.524 6.258 1 154 -ATOM O O . ASP A 0 41 . 41 ASP A O 63.45 1.0 ? -1 -1 False -1 0 . A41 -1 False 154 3.493 -10.201 7.243 1 155 -ATOM C CB . ASP A 0 41 . 41 ASP A CB 13.3 1.0 ? -1 -1 False -1 0 . A41 -1 False 155 0.886 -11.467 7.59 1 156 -ATOM C CG . ASP A 0 41 . 41 ASP A CG 22.14 1.0 ? -1 -1 False -1 0 . A41 -1 False 156 -0.013 -10.211 7.492 1 157 -ATOM O OD1 . ASP A 0 41 . 41 ASP A OD1 3.51 1.0 ? -1 -1 False -1 0 . A41 -1 False 157 -0.013 -9.567 6.429 1 158 -ATOM O OD2 . ASP A 0 41 . 41 ASP A OD2 53.02 1.0 ? -1 -1 False -1 0 . A41 -1 False 158 -0.687 -9.908 8.503 1 159 -ATOM N N . LEU A 0 42 . 42 LEU A N 30.15 1.0 ? -1 -1 False -1 0 . A42 -1 False 159 2.95 -9.865 5.063 1 160 -ATOM C CA . LEU A 0 42 . 42 LEU A CA 30.21 1.0 ? -1 -1 False -1 0 . A42 -1 False 160 3.756 -8.678 4.811 1 161 -ATOM C C . LEU A 0 42 . 42 LEU A C 72.01 1.0 ? -1 -1 False -1 0 . A42 -1 False 161 2.882 -7.419 4.967 1 162 -ATOM O O . LEU A 0 42 . 42 LEU A O 5.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 162 1.94 -7.223 4.218 1 163 -ATOM C CB . LEU A 0 42 . 42 LEU A CB 42.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 163 4.374 -8.732 3.395 1 164 -ATOM C CG . LEU A 0 42 . 42 LEU A CG 71.44 1.0 ? -1 -1 False -1 0 . A42 -1 False 164 5.114 -7.482 2.926 1 165 -ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 11.55 1.0 ? -1 -1 False -1 0 . A42 -1 False 165 6.373 -7.243 3.805 1 166 -ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 40.3 1.0 ? -1 -1 False -1 0 . A42 -1 False 166 5.563 -7.629 1.452 1 167 -ATOM N N . GLU A 0 43 . 43 GLU A N 63.14 1.0 ? -1 -1 False -1 0 . A43 -1 False 167 3.174 -6.577 5.871 1 168 -ATOM C CA . GLU A 0 43 . 43 GLU A CA 5.25 1.0 ? -1 -1 False -1 0 . A43 -1 False 168 2.583 -5.24 6.037 1 169 -ATOM C C . GLU A 0 43 . 43 GLU A C 14.12 1.0 ? -1 -1 False -1 0 . A43 -1 False 169 3.574 -4.156 5.574 1 170 -ATOM O O . GLU A 0 43 . 43 GLU A O 75.2 1.0 ? -1 -1 False -1 0 . A43 -1 False 170 4.722 -4.107 6.06 1 171 -ATOM C CB . GLU A 0 43 . 43 GLU A CB 64.21 1.0 ? -1 -1 False -1 0 . A43 -1 False 171 2.161 -4.975 7.502 1 172 -ATOM C CG . GLU A 0 43 . 43 GLU A CG 23.3 1.0 ? -1 -1 False -1 0 . A43 -1 False 172 1.455 -3.618 7.698 1 173 -ATOM C CD . GLU A 0 43 . 43 GLU A CD 30.01 1.0 ? -1 -1 False -1 0 . A43 -1 False 173 1.069 -3.345 9.143 1 174 -ATOM O OE1 . GLU A 0 43 . 43 GLU A OE1 53.21 1.0 ? -1 -1 False -1 0 . A43 -1 False 174 0.21 -4.092 9.729 1 175 -ATOM O OE2 . GLU A 0 43 . 43 GLU A OE2 12.35 1.0 ? -1 -1 False -1 0 . A43 -1 False 175 1.645 -2.368 9.748 1 176 -ATOM N N . ILE A 0 44 . 44 ILE A N 74.41 1.0 ? -1 -1 False -1 0 . A44 -1 False 176 3.118 -3.238 4.687 1 177 -ATOM C CA . ILE A 0 44 . 44 ILE A CA 64.25 1.0 ? -1 -1 False -1 0 . A44 -1 False 177 3.826 -2.047 4.252 1 178 -ATOM C C . ILE A 0 44 . 44 ILE A C 63.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 178 2.986 -0.831 4.682 1 179 -ATOM O O . ILE A 0 44 . 44 ILE A O 41.54 1.0 ? -1 -1 False -1 0 . A44 -1 False 179 1.814 -0.689 4.286 1 180 -ATOM C CB . ILE A 0 44 . 44 ILE A CB 41.15 1.0 ? -1 -1 False -1 0 . A44 -1 False 180 4.084 -2.058 2.719 1 181 -ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 32.13 1.0 ? -1 -1 False -1 0 . A44 -1 False 181 4.886 -3.307 2.328 1 182 -ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 72.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 182 4.827 -0.768 2.309 1 183 -ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 63.44 1.0 ? -1 -1 False -1 0 . A44 -1 False 183 5.047 -3.463 0.795 1 184 -ATOM N N . ARG A 0 45 . 45 ARG A N 41.23 1.0 ? -1 -1 False -1 0 . A45 -1 False 184 3.595 0.027 5.427 1 185 -ATOM C CA . ARG A 0 45 . 45 ARG A CA 55.03 1.0 ? -1 -1 False -1 0 . A45 -1 False 185 2.997 1.267 5.886 1 186 -ATOM C C . ARG A 0 45 . 45 ARG A C 44.2 1.0 ? -1 -1 False -1 0 . A45 -1 False 186 3.681 2.449 5.207 1 187 -ATOM O O . ARG A 0 45 . 45 ARG A O 62.02 1.0 ? -1 -1 False -1 0 . A45 -1 False 187 4.921 2.625 5.351 1 188 -ATOM C CB . ARG A 0 45 . 45 ARG A CB 41.1 1.0 ? -1 -1 False -1 0 . A45 -1 False 188 3.078 1.398 7.409 1 189 -ATOM C CG . ARG A 0 45 . 45 ARG A CG 32.21 1.0 ? -1 -1 False -1 0 . A45 -1 False 189 2.389 2.654 7.917 1 190 -ATOM C CD . ARG A 0 45 . 45 ARG A CD 54.44 1.0 ? -1 -1 False -1 0 . A45 -1 False 190 2.448 2.722 9.421 1 191 -ATOM N NE . ARG A 0 45 . 45 ARG A NE 41.4 1.0 ? -1 -1 False -1 0 . A45 -1 False 191 1.776 1.569 10.104 1 192 -ATOM C CZ . ARG A 0 45 . 45 ARG A CZ 14.33 1.0 ? -1 -1 False -1 0 . A45 -1 False 192 1.308 1.531 11.315 1 193 -ATOM N NH1 . ARG A 0 45 . 45 ARG A NH1 2.35 1.0 ? -1 -1 False -1 0 . A45 -1 False 193 0.692 0.442 11.784 1 194 -ATOM N NH2 . ARG A 0 45 . 45 ARG A NH2 53.02 1.0 +1 -1 -1 False -1 0 . A45 -1 False 194 1.464 2.576 12.097 1 195 -ATOM N N . ILE A 0 46 . 46 ILE A N 73.34 1.0 ? -1 -1 False -1 0 . A46 -1 False 195 2.869 3.341 4.543 1 196 -ATOM C CA . ILE A 0 46 . 46 ILE A CA 5.32 1.0 ? -1 -1 False -1 0 . A46 -1 False 196 3.34 4.517 3.84 1 197 -ATOM C C . ILE A 0 46 . 46 ILE A C 34.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 197 2.696 5.753 4.494 1 198 -ATOM O O . ILE A 0 46 . 46 ILE A O 13.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 198 1.456 5.855 4.553 1 199 -ATOM C CB . ILE A 0 46 . 46 ILE A CB 11.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 199 3.031 4.436 2.326 1 200 -ATOM C CG1 . ILE A 0 46 . 46 ILE A CG1 53.35 1.0 ? -1 -1 False -1 0 . A46 -1 False 200 3.591 3.14 1.75 1 201 -ATOM C CG2 . ILE A 0 46 . 46 ILE A CG2 21.12 1.0 ? -1 -1 False -1 0 . A46 -1 False 201 3.603 5.66 1.604 1 202 -ATOM C CD1 . ILE A 0 46 . 46 ILE A CD1 73.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 202 3.227 2.896 0.285 1 203 -ATOM N N . THR A 0 47 . 47 THR A N 3.35 1.0 ? -1 -1 False -1 0 . A47 -1 False 203 3.523 6.664 4.937 1 204 -ATOM C CA . THR A 0 47 . 47 THR A CA 40.34 1.0 ? -1 -1 False -1 0 . A47 -1 False 204 3.095 7.88 5.606 1 205 -ATOM C C . THR A 0 47 . 47 THR A C 2.24 1.0 ? -1 -1 False -1 0 . A47 -1 False 205 3.489 9.11 4.795 1 206 -ATOM O O . THR A 0 47 . 47 THR A O 24.0 1.0 ? -1 -1 False -1 0 . A47 -1 False 206 4.512 9.091 4.102 1 207 -ATOM C CB . THR A 0 47 . 47 THR A CB 44.01 1.0 ? -1 -1 False -1 0 . A47 -1 False 207 3.652 7.993 7.031 1 208 -ATOM O OG1 . THR A 0 47 . 47 THR A OG1 43.14 1.0 ? -1 -1 False -1 0 . A47 -1 False 208 5.049 7.93 6.983 1 209 -ATOM C CG2 . THR A 0 47 . 47 THR A CG2 1.2 1.0 ? -1 -1 False -1 0 . A47 -1 False 209 3.134 6.874 7.901 1 210 -ATOM N N . GLY A 0 48 . 48 GLY A N 10.31 1.0 ? -1 -1 False -1 0 . A48 -1 False 210 2.716 10.119 4.923 1 211 -ATOM C CA . GLY A 0 48 . 48 GLY A CA 72.24 1.0 ? -1 -1 False -1 0 . A48 -1 False 211 2.978 11.369 4.22 1 212 -ATOM C C . GLY A 0 48 . 48 GLY A C 72.41 1.0 ? -1 -1 False -1 0 . A48 -1 False 212 2.555 11.364 2.765 1 213 -ATOM O O . GLY A 0 48 . 48 GLY A O 55.0 1.0 ? -1 -1 False -1 0 . A48 -1 False 213 3.024 12.174 1.954 1 214 -ATOM N N . VAL A 0 49 . 49 VAL A N 21.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 214 1.621 10.566 2.393 1 215 -ATOM C CA . VAL A 0 49 . 49 VAL A CA 15.53 1.0 ? -1 -1 False -1 0 . A49 -1 False 215 1.12 10.489 1.026 1 216 -ATOM C C . VAL A 0 49 . 49 VAL A C 11.33 1.0 ? -1 -1 False -1 0 . A49 -1 False 216 -0.027 11.49 0.766 1 217 -ATOM O O . VAL A 0 49 . 49 VAL A O 60.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 217 -0.901 11.666 1.636 1 218 -ATOM C CB . VAL A 0 49 . 49 VAL A CB 32.3 1.0 ? -1 -1 False -1 0 . A49 -1 False 218 0.729 9.054 0.616 1 219 -ATOM C CG1 . VAL A 0 49 . 49 VAL A CG1 74.54 1.0 ? -1 -1 False -1 0 . A49 -1 False 219 1.945 8.097 0.623 1 220 -ATOM C CG2 . VAL A 0 49 . 49 VAL A CG2 13.52 1.0 ? -1 -1 False -1 0 . A49 -1 False 220 -0.384 8.487 1.548 1 221 -ATOM N N . GLU A 0 50 . 50 GLU A N 21.25 1.0 ? -1 -1 False -1 0 . A50 -1 False 221 -0.078 12.012 -0.415 1 222 -ATOM C CA . GLU A 0 50 . 50 GLU A CA 63.22 1.0 ? -1 -1 False -1 0 . A50 -1 False 222 -1.162 12.856 -0.899 1 223 -ATOM C C . GLU A 0 50 . 50 GLU A C 4.02 1.0 ? -1 -1 False -1 0 . A50 -1 False 223 -2.261 12.007 -1.543 1 224 -ATOM O O . GLU A 0 50 . 50 GLU A O 51.33 1.0 ? -1 -1 False -1 0 . A50 -1 False 224 -2.007 10.893 -2.017 1 225 -ATOM C CB . GLU A 0 50 . 50 GLU A CB 41.0 1.0 ? -1 -1 False -1 0 . A50 -1 False 225 -0.62 13.901 -1.9 1 226 -ATOM C CG . GLU A 0 50 . 50 GLU A CG 12.1 1.0 ? -1 -1 False -1 0 . A50 -1 False 226 0.303 14.917 -1.299 1 227 -ATOM C CD . GLU A 0 50 . 50 GLU A CD 73.14 1.0 ? -1 -1 False -1 0 . A50 -1 False 227 0.811 15.962 -2.334 1 228 -ATOM O OE1 . GLU A 0 50 . 50 GLU A OE1 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 228 0.073 16.372 -3.194 1 229 -ATOM O OE2 . GLU A 0 50 . 50 GLU A OE2 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 229 1.983 16.411 -2.237 1 230 -ATOM N N . GLU A 0 51 . 51 GLU A N 3.43 1.0 ? -1 -1 False -1 0 . A51 -1 False 230 -3.462 12.627 -1.732 1 231 -ATOM C CA . GLU A 0 51 . 51 GLU A CA 40.15 1.0 ? -1 -1 False -1 0 . A51 -1 False 231 -4.605 11.914 -2.254 1 232 -ATOM C C . GLU A 0 51 . 51 GLU A C 53.45 1.0 ? -1 -1 False -1 0 . A51 -1 False 232 -4.362 11.311 -3.641 1 233 -ATOM O O . GLU A 0 51 . 51 GLU A O 44.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 233 -4.788 10.215 -3.914 1 234 -ATOM C CB . GLU A 0 51 . 51 GLU A CB 35.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 234 -5.796 12.876 -2.285 1 235 -ATOM C CG . GLU A 0 51 . 51 GLU A CG 64.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 235 -7.085 12.208 -2.686 1 236 -ATOM C CD . GLU A 0 51 . 51 GLU A CD 31.3 1.0 ? -1 -1 False -1 0 . A51 -1 False 236 -8.257 13.203 -2.909 1 237 -ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 33.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 237 -8.257 14.238 -2.195 1 238 -ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 13.41 1.0 ? -1 -1 False -1 0 . A51 -1 False 238 -9.116 12.944 -3.807 1 239 -ATOM N N . TYR A 0 52 . 52 TYR A N 71.23 1.0 ? -1 -1 False -1 0 . A52 -1 False 239 -3.688 12.045 -4.497 1 240 -ATOM C CA . TYR A 0 52 . 52 TYR A CA 72.51 1.0 ? -1 -1 False -1 0 . A52 -1 False 240 -3.379 11.516 -5.816 1 241 -ATOM C C . TYR A 0 52 . 52 TYR A C 35.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 241 -2.393 10.344 -5.756 1 242 -ATOM O O . TYR A 0 52 . 52 TYR A O 74.42 1.0 ? -1 -1 False -1 0 . A52 -1 False 242 -2.53 9.358 -6.465 1 243 -ATOM C CB . TYR A 0 52 . 52 TYR A CB 64.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 243 -2.862 12.644 -6.758 1 244 -ATOM C CG . TYR A 0 52 . 52 TYR A CG 5.31 1.0 ? -1 -1 False -1 0 . A52 -1 False 244 -1.407 13.02 -6.499 1 245 -ATOM C CD1 . TYR A 0 52 . 52 TYR A CD1 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 245 -1.045 14.035 -5.652 1 246 -ATOM C CD2 . TYR A 0 52 . 52 TYR A CD2 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 246 -0.372 12.326 -7.154 1 247 -ATOM C CE1 . TYR A 0 52 . 52 TYR A CE1 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 247 0.273 14.348 -5.396 1 248 -ATOM C CE2 . TYR A 0 52 . 52 TYR A CE2 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 248 0.976 12.624 -6.895 1 249 -ATOM C CZ . TYR A 0 52 . 52 TYR A CZ nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 249 1.269 13.596 -5.991 1 250 -ATOM O OH . TYR A 0 52 . 52 TYR A OH nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 250 2.636 13.879 -5.745 1 251 -ATOM N N . GLN A 0 53 . 53 GLN A N 51.43 1.0 ? -1 -1 False -1 0 . A53 -1 False 251 -1.467 10.355 -4.85 1 252 -ATOM C CA . GLN A 0 53 . 53 GLN A CA 2.42 1.0 ? -1 -1 False -1 0 . A53 -1 False 252 -0.495 9.281 -4.619 1 253 -ATOM C C . GLN A 0 53 . 53 GLN A C 53.14 1.0 ? -1 -1 False -1 0 . A53 -1 False 253 -1.169 8.011 -4.09 1 254 -ATOM O O . GLN A 0 53 . 53 GLN A O 63.54 1.0 ? -1 -1 False -1 0 . A53 -1 False 254 -0.861 6.898 -4.545 1 255 -ATOM C CB . GLN A 0 53 . 53 GLN A CB 55.32 1.0 ? -1 -1 False -1 0 . A53 -1 False 255 0.579 9.747 -3.623 1 256 -ATOM C CG . GLN A 0 53 . 53 GLN A CG nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 256 1.39 10.931 -4.148 1 257 -ATOM C CD . GLN A 0 53 . 53 GLN A CD nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 257 2.357 11.478 -3.125 1 258 -ATOM O OE1 . GLN A 0 53 . 53 GLN A OE1 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 258 2.239 11.253 -1.904 1 259 -ATOM N NE2 . GLN A 0 53 . 53 GLN A NE2 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 259 3.372 12.21 -3.54 1 260 -ATOM N N . VAL A 0 54 . 54 VAL A N 11.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 260 -2.143 8.178 -3.179 1 261 -ATOM C CA . VAL A 0 54 . 54 VAL A CA 45.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 261 -2.944 7.05 -2.662 1 262 -ATOM C C . VAL A 0 54 . 54 VAL A C 51.31 1.0 ? -1 -1 False -1 0 . A54 -1 False 262 -3.715 6.371 -3.799 1 263 -ATOM O O . VAL A 0 54 . 54 VAL A O 71.43 1.0 ? -1 -1 False -1 0 . A54 -1 False 263 -3.705 5.145 -3.912 1 264 -ATOM C CB . VAL A 0 54 . 54 VAL A CB 42.32 1.0 ? -1 -1 False -1 0 . A54 -1 False 264 -3.886 7.501 -1.544 1 265 -ATOM C CG1 . VAL A 0 54 . 54 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A54 -1 False 265 -3.106 7.987 -0.337 1 266 -ATOM C CG2 . VAL A 0 54 . 54 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A54 -1 False 266 -4.819 6.366 -1.109 1 267 -ATOM N N . LYS A 0 55 . 55 LYS A N 31.44 1.0 ? -1 -1 False -1 0 . A55 -1 False 267 -4.308 7.127 -4.72 1 268 -ATOM C CA . LYS A 0 55 . 55 LYS A CA 60.35 1.0 ? -1 -1 False -1 0 . A55 -1 False 268 -5.02 6.561 -5.873 1 269 -ATOM C C . LYS A 0 55 . 55 LYS A C 71.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 269 -4.093 5.765 -6.791 1 270 -ATOM O O . LYS A 0 55 . 55 LYS A O 41.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 270 -4.456 4.676 -7.269 1 271 -ATOM C CB . LYS A 0 55 . 55 LYS A CB 43.34 1.0 ? -1 -1 False -1 0 . A55 -1 False 271 -5.689 7.684 -6.678 1 272 -ATOM C CG . LYS A 0 55 . 55 LYS A CG 30.13 1.0 ? -1 -1 False -1 0 . A55 -1 False 272 -6.934 8.289 -6.012 1 273 -ATOM C CD . LYS A 0 55 . 55 LYS A CD 40.14 1.0 ? -1 -1 False -1 0 . A55 -1 False 273 -7.442 9.549 -6.742 1 274 -ATOM C CE . LYS A 0 55 . 55 LYS A CE 12.23 1.0 ? -1 -1 False -1 0 . A55 -1 False 274 -8.595 10.194 -6.005 1 275 -ATOM N NZ . LYS A 0 55 . 55 LYS A NZ 42.42 1.0 +1 -1 -1 False -1 0 . A55 -1 False 275 -8.829 11.561 -6.437 1 276 -ATOM N N . GLU A 0 56 . 56 GLU A N 42.21 1.0 ? -1 -1 False -1 0 . A56 -1 False 276 -2.94 6.227 -7.009 1 277 -ATOM C CA . GLU A 0 56 . 56 GLU A CA 42.03 1.0 ? -1 -1 False -1 0 . A56 -1 False 277 -1.92 5.539 -7.819 1 278 -ATOM C C . GLU A 0 56 . 56 GLU A C 23.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 278 -1.451 4.25 -7.141 1 279 -ATOM O O . GLU A 0 56 . 56 GLU A O 2.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 279 -1.512 3.166 -7.728 1 280 -ATOM C CB . GLU A 0 56 . 56 GLU A CB 52.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 280 -0.728 6.486 -8.085 1 281 -ATOM C CG . GLU A 0 56 . 56 GLU A CG 31.24 1.0 ? -1 -1 False -1 0 . A56 -1 False 281 0.317 5.91 -9.04 1 282 -ATOM C CD . GLU A 0 56 . 56 GLU A CD 75.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 282 1.42 6.925 -9.421 1 283 -ATOM O OE1 . GLU A 0 56 . 56 GLU A OE1 60.04 1.0 ? -1 -1 False -1 0 . A56 -1 False 283 1.362 8.117 -8.933 1 284 -ATOM O OE2 . GLU A 0 56 . 56 GLU A OE2 65.2 1.0 ? -1 -1 False -1 0 . A56 -1 False 284 2.358 6.525 -10.143 1 285 -ATOM N N . LEU A 0 57 . 57 LEU A N 70.34 1.0 ? -1 -1 False -1 0 . A57 -1 False 285 -1.169 4.332 -5.869 1 286 -ATOM C CA . LEU A 0 57 . 57 LEU A CA 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 286 -0.775 3.175 -5.059 1 287 -ATOM C C . LEU A 0 57 . 57 LEU A C 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 287 -1.855 2.091 -5.027 1 288 -ATOM O O . LEU A 0 57 . 57 LEU A O 13.12 1.0 ? -1 -1 False -1 0 . A57 -1 False 288 -1.542 0.89 -5.151 1 289 -ATOM C CB . LEU A 0 57 . 57 LEU A CB 64.33 1.0 ? -1 -1 False -1 0 . A57 -1 False 289 -0.436 3.634 -3.633 1 290 -ATOM C CG . LEU A 0 57 . 57 LEU A CG 71.41 1.0 ? -1 -1 False -1 0 . A57 -1 False 290 0.875 4.386 -3.467 1 291 -ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 63.45 1.0 ? -1 -1 False -1 0 . A57 -1 False 291 0.973 5.021 -2.07 1 292 -ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 42.42 1.0 ? -1 -1 False -1 0 . A57 -1 False 292 2.057 3.4 -3.613 1 293 -ATOM N N . VAL A 0 58 . 58 VAL A N 45.14 1.0 ? -1 -1 False -1 0 . A58 -1 False 293 -3.134 2.453 -4.966 1 294 -ATOM C CA . VAL A 0 58 . 58 VAL A CA 52.34 1.0 ? -1 -1 False -1 0 . A58 -1 False 294 -4.228 1.476 -4.99 1 295 -ATOM C C . VAL A 0 58 . 58 VAL A C 73.44 1.0 ? -1 -1 False -1 0 . A58 -1 False 295 -4.235 0.68 -6.308 1 296 -ATOM O O . VAL A 0 58 . 58 VAL A O 32.03 1.0 ? -1 -1 False -1 0 . A58 -1 False 296 -4.271 -0.555 -6.308 1 297 -ATOM C CB . VAL A 0 58 . 58 VAL A CB 14.25 1.0 ? -1 -1 False -1 0 . A58 -1 False 297 -5.585 2.179 -4.765 1 298 -ATOM C CG1 . VAL A 0 58 . 58 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 298 -5.712 2.624 -3.3 1 299 -ATOM C CG2 . VAL A 0 58 . 58 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 299 -6.748 1.252 -5.106 1 300 -ATOM N N . VAL A 0 59 . 59 VAL A N 44.02 1.0 ? -1 -1 False -1 0 . A59 -1 False 300 -4.097 1.373 -7.413 1 301 -ATOM C CA . VAL A 0 59 . 59 VAL A CA 65.23 1.0 ? -1 -1 False -1 0 . A59 -1 False 301 -4.034 0.733 -8.731 1 302 -ATOM C C . VAL A 0 59 . 59 VAL A C 61.15 1.0 ? -1 -1 False -1 0 . A59 -1 False 302 -2.847 -0.204 -8.836 1 303 -ATOM O O . VAL A 0 59 . 59 VAL A O 61.2 1.0 ? -1 -1 False -1 0 . A59 -1 False 303 -2.984 -1.357 -9.295 1 304 -ATOM C CB . VAL A 0 59 . 59 VAL A CB 32.32 1.0 ? -1 -1 False -1 0 . A59 -1 False 304 -3.999 1.803 -9.844 1 305 -ATOM C CG1 . VAL A 0 59 . 59 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 305 -5.332 2.54 -9.918 1 306 -ATOM C CG2 . VAL A 0 59 . 59 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 306 -3.739 1.173 -11.182 1 307 -ATOM N N . GLU A 0 60 . 60 GLU A N 41.04 1.0 ? -1 -1 False -1 0 . A60 -1 False 307 -1.697 0.206 -8.375 1 308 -ATOM C CA . GLU A 0 60 . 60 GLU A CA 33.4 1.0 ? -1 -1 False -1 0 . A60 -1 False 308 -0.477 -0.629 -8.377 1 309 -ATOM C C . GLU A 0 60 . 60 GLU A C 53.34 1.0 ? -1 -1 False -1 0 . A60 -1 False 309 -0.626 -1.859 -7.488 1 310 -ATOM O O . GLU A 0 60 . 60 GLU A O 14.14 1.0 ? -1 -1 False -1 0 . A60 -1 False 310 -0.263 -2.972 -7.889 1 311 -ATOM C CB . GLU A 0 60 . 60 GLU A CB 65.21 1.0 ? -1 -1 False -1 0 . A60 -1 False 311 0.729 0.216 -7.96 1 312 -ATOM C CG . GLU A 0 60 . 60 GLU A CG 10.23 1.0 ? -1 -1 False -1 0 . A60 -1 False 312 1.144 1.276 -8.956 1 313 -ATOM C CD . GLU A 0 60 . 60 GLU A CD 1.11 1.0 ? -1 -1 False -1 0 . A60 -1 False 313 1.535 0.68 -10.33 1 314 -ATOM O OE1 . GLU A 0 60 . 60 GLU A OE1 31.2 1.0 ? -1 -1 False -1 0 . A60 -1 False 314 2.355 -0.275 -10.32 1 315 -ATOM O OE2 . GLU A 0 60 . 60 GLU A OE2 53.01 1.0 ? -1 -1 False -1 0 . A60 -1 False 315 0.978 1.129 -11.365 1 316 -ATOM N N . VAL A 0 61 . 61 VAL A N 10.32 1.0 ? -1 -1 False -1 0 . A61 -1 False 316 -1.209 -1.743 -6.254 1 317 -ATOM C CA . VAL A 0 61 . 61 VAL A CA 72.3 1.0 ? -1 -1 False -1 0 . A61 -1 False 317 -1.482 -2.862 -5.341 1 318 -ATOM C C . VAL A 0 61 . 61 VAL A C 41.42 1.0 ? -1 -1 False -1 0 . A61 -1 False 318 -2.439 -3.867 -5.976 1 319 -ATOM O O . VAL A 0 61 . 61 VAL A O 33.51 1.0 ? -1 -1 False -1 0 . A61 -1 False 319 -2.195 -5.088 -5.939 1 320 -ATOM C CB . VAL A 0 61 . 61 VAL A CB 30.0 1.0 ? -1 -1 False -1 0 . A61 -1 False 320 -2.017 -2.342 -4.003 1 321 -ATOM C CG1 . VAL A 0 61 . 61 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A61 -1 False 321 -0.93 -1.612 -3.232 1 322 -ATOM C CG2 . VAL A 0 61 . 61 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A61 -1 False 322 -2.552 -3.477 -3.144 1 323 -ATOM N N . GLU A 0 62 . 62 GLU A N 4.12 1.0 ? -1 -1 False -1 0 . A62 -1 False 323 -3.537 -3.416 -6.645 1 324 -ATOM C CA . GLU A 0 62 . 62 GLU A CA 33.23 1.0 ? -1 -1 False -1 0 . A62 -1 False 324 -4.455 -4.29 -7.338 1 325 -ATOM C C . GLU A 0 62 . 62 GLU A C 1.24 1.0 ? -1 -1 False -1 0 . A62 -1 False 325 -3.776 -5.037 -8.505 1 326 -ATOM O O . GLU A 0 62 . 62 GLU A O 32.32 1.0 ? -1 -1 False -1 0 . A62 -1 False 326 -3.979 -6.253 -8.686 1 327 -ATOM C CB . GLU A 0 62 . 62 GLU A CB 15.01 1.0 ? -1 -1 False -1 0 . A62 -1 False 327 -5.627 -3.465 -7.863 1 328 -ATOM C CG . GLU A 0 62 . 62 GLU A CG 52.35 1.0 ? -1 -1 False -1 0 . A62 -1 False 328 -6.603 -3.001 -6.767 1 329 -ATOM C CD . GLU A 0 62 . 62 GLU A CD 34.04 1.0 ? -1 -1 False -1 0 . A62 -1 False 329 -7.736 -2.112 -7.304 1 330 -ATOM O OE1 . GLU A 0 62 . 62 GLU A OE1 13.23 1.0 ? -1 -1 False -1 0 . A62 -1 False 330 -7.619 -1.653 -8.432 1 331 -ATOM O OE2 . GLU A 0 62 . 62 GLU A OE2 44.54 1.0 ? -1 -1 False -1 0 . A62 -1 False 331 -8.713 -1.878 -6.567 1 332 -ATOM N N . ARG A 0 63 . 63 ARG A N 4.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 332 -2.939 -4.347 -9.254 1 333 -ATOM C CA . ARG A 0 63 . 63 ARG A CA 2.54 1.0 ? -1 -1 False -1 0 . A63 -1 False 333 -2.172 -4.935 -10.347 1 334 -ATOM C C . ARG A 0 63 . 63 ARG A C 23.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 334 -1.201 -6.005 -9.864 1 335 -ATOM O O . ARG A 0 63 . 63 ARG A O 2.13 1.0 ? -1 -1 False -1 0 . A63 -1 False 335 -1.22 -7.113 -10.386 1 336 -ATOM C CB . ARG A 0 63 . 63 ARG A CB 12.44 1.0 ? -1 -1 False -1 0 . A63 -1 False 336 -1.43 -3.841 -11.143 1 337 -ATOM C CG . ARG A 0 63 . 63 ARG A CG 32.2 1.0 ? -1 -1 False -1 0 . A63 -1 False 337 -0.659 -4.381 -12.369 1 338 -ATOM C CD . ARG A 0 63 . 63 ARG A CD 5.32 1.0 ? -1 -1 False -1 0 . A63 -1 False 338 -1.611 -5.001 -13.375 1 339 -ATOM N NE . ARG A 0 63 . 63 ARG A NE 71.53 1.0 ? -1 -1 False -1 0 . A63 -1 False 339 -0.883 -5.853 -14.371 1 340 -ATOM C CZ . ARG A 0 63 . 63 ARG A CZ 14.02 1.0 ? -1 -1 False -1 0 . A63 -1 False 340 -1.377 -6.312 -15.465 1 341 -ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 72.33 1.0 ? -1 -1 False -1 0 . A63 -1 False 341 -0.669 -7.123 -16.246 1 342 -ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 35.2 1.0 +1 -1 -1 False -1 0 . A63 -1 False 342 -2.609 -5.97 -15.816 1 343 -ATOM N N . ILE A 0 64 . 64 ILE A N 4.31 1.0 ? -1 -1 False -1 0 . A64 -1 False 343 -0.429 -5.701 -8.817 1 344 -ATOM C CA . ILE A 0 64 . 64 ILE A CA 2.33 1.0 ? -1 -1 False -1 0 . A64 -1 False 344 0.494 -6.658 -8.202 1 345 -ATOM C C . ILE A 0 64 . 64 ILE A C 3.42 1.0 ? -1 -1 False -1 0 . A64 -1 False 345 -0.278 -7.903 -7.711 1 346 -ATOM O O . ILE A 0 64 . 64 ILE A O 11.24 1.0 ? -1 -1 False -1 0 . A64 -1 False 346 0.14 -9.031 -8.01 1 347 -ATOM C CB . ILE A 0 64 . 64 ILE A CB 20.54 1.0 ? -1 -1 False -1 0 . A64 -1 False 347 1.28 -5.974 -7.06 1 348 -ATOM C CG1 . ILE A 0 64 . 64 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 348 2.291 -4.968 -7.636 1 349 -ATOM C CG2 . ILE A 0 64 . 64 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 349 1.998 -7.014 -6.239 1 350 -ATOM C CD1 . ILE A 0 64 . 64 ILE A CD1 4.52 1.0 ? -1 -1 False -1 0 . A64 -1 False 350 2.847 -4.002 -6.61 1 351 -ATOM N N . ALA A 0 65 . 65 ALA A N 22.02 1.0 ? -1 -1 False -1 0 . A65 -1 False 351 -1.423 -7.762 -7.026 1 352 -ATOM C CA . ALA A 0 65 . 65 ALA A CA 42.2 1.0 ? -1 -1 False -1 0 . A65 -1 False 352 -2.229 -8.881 -6.54 1 353 -ATOM C C . ALA A 0 65 . 65 ALA A C 22.03 1.0 ? -1 -1 False -1 0 . A65 -1 False 353 -2.705 -9.755 -7.688 1 354 -ATOM O O . ALA A 0 65 . 65 ALA A O 30.4 1.0 ? -1 -1 False -1 0 . A65 -1 False 354 -2.636 -10.98 -7.609 1 355 -ATOM C CB . ALA A 0 65 . 65 ALA A CB 44.44 1.0 ? -1 -1 False -1 0 . A65 -1 False 355 -3.391 -8.358 -5.734 1 356 -ATOM N N . ALA A 0 66 . 66 ALA A N 64.34 1.0 ? -1 -1 False -1 0 . A66 -1 False 356 -3.131 -9.14 -8.781 1 357 -ATOM C CA . ALA A 0 66 . 66 ALA A CA 60.33 1.0 ? -1 -1 False -1 0 . A66 -1 False 357 -3.563 -9.877 -9.972 1 358 -ATOM C C . ALA A 0 66 . 66 ALA A C 44.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 358 -2.411 -10.58 -10.695 1 359 -ATOM O O . ALA A 0 66 . 66 ALA A O 54.15 1.0 ? -1 -1 False -1 0 . A66 -1 False 359 -2.528 -11.742 -11.051 1 360 -ATOM C CB . ALA A 0 66 . 66 ALA A CB 34.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 360 -4.257 -8.906 -10.914 1 361 -ATOM N N . ASP A 0 67 . 67 ASP A N 12.42 1.0 ? -1 -1 False -1 0 . A67 -1 False 361 -1.275 -9.946 -10.84 1 362 -ATOM C CA . ASP A 0 67 . 67 ASP A CA 51.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 362 -0.113 -10.488 -11.563 1 363 -ATOM C C . ASP A 0 67 . 67 ASP A C 65.43 1.0 ? -1 -1 False -1 0 . A67 -1 False 363 0.527 -11.694 -10.855 1 364 -ATOM O O . ASP A 0 67 . 67 ASP A O 11.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 364 0.976 -12.646 -11.487 1 365 -ATOM C CB . ASP A 0 67 . 67 ASP A CB 35.22 1.0 ? -1 -1 False -1 0 . A67 -1 False 365 0.912 -9.38 -11.775 1 366 -ATOM C CG . ASP A 0 67 . 67 ASP A CG 41.11 1.0 ? -1 -1 False -1 0 . A67 -1 False 366 0.512 -8.398 -12.891 1 367 -ATOM O OD1 . ASP A 0 67 . 67 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 367 -0.357 -8.759 -13.701 1 368 -ATOM O OD2 . ASP A 0 67 . 67 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 368 1.176 -7.343 -13.037 1 369 -ATOM N N . PHE A 0 68 . 68 PHE A N 3.33 1.0 ? -1 -1 False -1 0 . A68 -1 False 369 0.494 -11.656 -9.52 1 370 -ATOM C CA . PHE A 0 68 . 68 PHE A CA 40.02 1.0 ? -1 -1 False -1 0 . A68 -1 False 370 1.102 -12.721 -8.695 1 371 -ATOM C C . PHE A 0 68 . 68 PHE A C 42.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 371 0.072 -13.702 -8.099 1 372 -ATOM O O . PHE A 0 68 . 68 PHE A O 4.35 1.0 ? -1 -1 False -1 0 . A68 -1 False 372 0.438 -14.703 -7.459 1 373 -ATOM C CB . PHE A 0 68 . 68 PHE A CB 74.25 1.0 ? -1 -1 False -1 0 . A68 -1 False 373 1.986 -12.101 -7.576 1 374 -ATOM C CG . PHE A 0 68 . 68 PHE A CG 51.15 1.0 ? -1 -1 False -1 0 . A68 -1 False 374 3.221 -11.402 -8.109 1 375 -ATOM C CD1 . PHE A 0 68 . 68 PHE A CD1 22.05 1.0 ? -1 -1 False -1 0 . A68 -1 False 375 4.383 -12.154 -8.386 1 376 -ATOM C CD2 . PHE A 0 68 . 68 PHE A CD2 44.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 376 3.231 -10.045 -8.336 1 377 -ATOM C CE1 . PHE A 0 68 . 68 PHE A CE1 24.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 377 5.516 -11.539 -8.889 1 378 -ATOM C CE2 . PHE A 0 68 . 68 PHE A CE2 24.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 378 4.364 -9.42 -8.833 1 379 -ATOM C CZ . PHE A 0 68 . 68 PHE A CZ 12.24 1.0 ? -1 -1 False -1 0 . A68 -1 False 379 5.516 -10.182 -9.149 1 380 -ATOM N N . ASN A 0 69 . 69 ASN A N 14.0 1.0 ? -1 -1 False -1 0 . A69 -1 False 380 -1.231 -13.531 -8.377 1 381 -ATOM C CA . ASN A 0 69 . 69 ASN A CA 45.02 1.0 ? -1 -1 False -1 0 . A69 -1 False 381 -2.334 -14.322 -7.787 1 382 -ATOM C C . ASN A 0 69 . 69 ASN A C 14.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 382 -2.242 -14.424 -6.253 1 383 -ATOM O O . ASN A 0 69 . 69 ASN A O 15.35 1.0 ? -1 -1 False -1 0 . A69 -1 False 383 -2.445 -15.494 -5.667 1 384 -ATOM C CB . ASN A 0 69 . 69 ASN A CB 0.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 384 -2.433 -15.718 -8.417 1 385 -ATOM C CG . ASN A 0 69 . 69 ASN A CG 71.55 1.0 ? -1 -1 False -1 0 . A69 -1 False 385 -3.741 -16.421 -8.058 1 386 -ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 35.42 1.0 ? -1 -1 False -1 0 . A69 -1 False 386 -4.815 -15.933 -8.224 1 387 -ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 62.03 1.0 ? -1 -1 False -1 0 . A69 -1 False 387 -3.58 -17.662 -7.589 1 388 -ATOM N N . ILE A 0 70 . 70 ILE A N 51.44 1.0 ? -1 -1 False -1 0 . A70 -1 False 388 -1.98 -13.291 -5.667 1 389 -ATOM C CA . ILE A 0 70 . 70 ILE A CA 65.15 1.0 ? -1 -1 False -1 0 . A70 -1 False 389 -1.909 -13.154 -4.192 1 390 -ATOM C C . ILE A 0 70 . 70 ILE A C 31.23 1.0 ? -1 -1 False -1 0 . A70 -1 False 390 -3.076 -12.28 -3.679 1 391 -ATOM O O . ILE A 0 70 . 70 ILE A O 52.42 1.0 ? -1 -1 False -1 0 . A70 -1 False 391 -3.608 -11.435 -4.412 1 392 -ATOM C CB . ILE A 0 70 . 70 ILE A CB 43.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 392 -0.551 -12.605 -3.73 1 393 -ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 61.24 1.0 ? -1 -1 False -1 0 . A70 -1 False 393 -0.287 -11.172 -4.308 1 394 -ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 30.34 1.0 ? -1 -1 False -1 0 . A70 -1 False 394 0.562 -13.598 -4.061 1 395 -ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 51.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 395 0.982 -10.498 -3.799 1 396 -ATOM N N . THR A 0 71 . 71 THR A N 22.03 1.0 ? -1 -1 False -1 0 . A71 -1 False 396 -3.444 -12.452 -2.424 1 397 -ATOM C CA . THR A 0 71 . 71 THR A CA 31.14 1.0 ? -1 -1 False -1 0 . A71 -1 False 397 -4.41 -11.608 -1.745 1 398 -ATOM C C . THR A 0 71 . 71 THR A C 45.13 1.0 ? -1 -1 False -1 0 . A71 -1 False 398 -3.717 -10.338 -1.255 1 399 -ATOM O O . THR A 0 71 . 71 THR A O 64.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 399 -2.74 -10.411 -0.51 1 400 -ATOM C CB . THR A 0 71 . 71 THR A CB 75.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 400 -5.089 -12.335 -0.583 1 401 -ATOM O OG1 . THR A 0 71 . 71 THR A OG1 20.14 1.0 ? -1 -1 False -1 0 . A71 -1 False 401 -5.748 -13.502 -1.067 1 402 -ATOM C CG2 . THR A 0 71 . 71 THR A CG2 23.21 1.0 ? -1 -1 False -1 0 . A71 -1 False 402 -6.139 -11.471 0.071 1 403 -ATOM N N . ALA A 0 72 . 72 ALA A N 71.31 1.0 ? -1 -1 False -1 0 . A72 -1 False 403 -4.273 -9.222 -1.598 1 404 -ATOM C CA . ALA A 0 72 . 72 ALA A CA 21.44 1.0 ? -1 -1 False -1 0 . A72 -1 False 404 -3.819 -7.914 -1.112 1 405 -ATOM C C . ALA A 0 72 . 72 ALA A C 31.25 1.0 ? -1 -1 False -1 0 . A72 -1 False 405 -4.991 -7.123 -0.504 1 406 -ATOM O O . ALA A 0 72 . 72 ALA A O 73.2 1.0 ? -1 -1 False -1 0 . A72 -1 False 406 -6.104 -7.132 -1.034 1 407 -ATOM C CB . ALA A 0 72 . 72 ALA A CB 14.11 1.0 ? -1 -1 False -1 0 . A72 -1 False 407 -3.155 -7.127 -2.254 1 408 -ATOM N N . THR A 0 73 . 73 THR A N 12.25 1.0 ? -1 -1 False -1 0 . A73 -1 False 408 -4.779 -6.464 0.602 1 409 -ATOM C CA . THR A 0 73 . 73 THR A CA 43.31 1.0 ? -1 -1 False -1 0 . A73 -1 False 409 -5.712 -5.566 1.247 1 410 -ATOM C C . THR A 0 73 . 73 THR A C 42.41 1.0 ? -1 -1 False -1 0 . A73 -1 False 410 -5.019 -4.257 1.581 1 411 -ATOM O O . THR A 0 73 . 73 THR A O 10.03 1.0 ? -1 -1 False -1 0 . A73 -1 False 411 -3.817 -4.238 1.862 1 412 -ATOM C CB . THR A 0 73 . 73 THR A CB 12.11 1.0 ? -1 -1 False -1 0 . A73 -1 False 412 -6.332 -6.162 2.497 1 413 -ATOM O OG1 . THR A 0 73 . 73 THR A OG1 43.11 1.0 ? -1 -1 False -1 0 . A73 -1 False 413 -5.321 -6.494 3.434 1 414 -ATOM C CG2 . THR A 0 73 . 73 THR A CG2 44.12 1.0 ? -1 -1 False -1 0 . A73 -1 False 414 -7.118 -7.412 2.179 1 415 -ATOM N N . TYR A 0 74 . 74 TYR A N 14.22 1.0 ? -1 -1 False -1 0 . A74 -1 False 415 -5.798 -3.118 1.595 1 416 -ATOM C CA . TYR A 0 74 . 74 TYR A CA 2.41 1.0 ? -1 -1 False -1 0 . A74 -1 False 416 -5.275 -1.819 1.983 1 417 -ATOM C C . TYR A 0 74 . 74 TYR A C 31.32 1.0 ? -1 -1 False -1 0 . A74 -1 False 417 -6.271 -1.058 2.871 1 418 -ATOM O O . TYR A 0 74 . 74 TYR A O 24.33 1.0 ? -1 -1 False -1 0 . A74 -1 False 418 -7.492 -1.219 2.759 1 419 -ATOM C CB . TYR A 0 74 . 74 TYR A CB 71.53 1.0 ? -1 -1 False -1 0 . A74 -1 False 419 -4.926 -0.98 0.752 1 420 -ATOM C CG . TYR A 0 74 . 74 TYR A CG 21.1 1.0 ? -1 -1 False -1 0 . A74 -1 False 420 -6.081 -0.745 -0.195 1 421 -ATOM C CD1 . TYR A 0 74 . 74 TYR A CD1 13.34 1.0 ? -1 -1 False -1 0 . A74 -1 False 421 -6.281 -1.613 -1.298 1 422 -ATOM C CD2 . TYR A 0 74 . 74 TYR A CD2 21.43 1.0 ? -1 -1 False -1 0 . A74 -1 False 422 -6.955 0.319 0.0 1 423 -ATOM C CE1 . TYR A 0 74 . 74 TYR A CE1 72.12 1.0 ? -1 -1 False -1 0 . A74 -1 False 423 -7.346 -1.397 -2.138 1 424 -ATOM C CE2 . TYR A 0 74 . 74 TYR A CE2 62.24 1.0 ? -1 -1 False -1 0 . A74 -1 False 424 -8.01 0.515 -0.869 1 425 -ATOM C CZ . TYR A 0 74 . 74 TYR A CZ 75.44 1.0 ? -1 -1 False -1 0 . A74 -1 False 425 -8.244 -0.335 -1.884 1 426 -ATOM O OH . TYR A 0 74 . 74 TYR A OH 4.32 1.0 ? -1 -1 False -1 0 . A74 -1 False 426 -9.299 -0.11 -2.724 1 427 -ATOM N N . THR A 0 75 . 75 THR A N 74.53 1.0 ? -1 -1 False -1 0 . A75 -1 False 427 -5.709 -0.26 3.728 1 428 -ATOM C CA . THR A 0 75 . 75 THR A CA 61.31 1.0 ? -1 -1 False -1 0 . A75 -1 False 428 -6.441 0.683 4.582 1 429 -ATOM C C . THR A 0 75 . 75 THR A C 42.52 1.0 ? -1 -1 False -1 0 . A75 -1 False 429 -5.845 2.089 4.422 1 430 -ATOM O O . THR A 0 75 . 75 THR A O 23.22 1.0 ? -1 -1 False -1 0 . A75 -1 False 430 -4.634 2.255 4.499 1 431 -ATOM C CB . THR A 0 75 . 75 THR A CB 60.05 1.0 ? -1 -1 False -1 0 . A75 -1 False 431 -6.384 0.246 6.057 1 432 -ATOM O OG1 . THR A 0 75 . 75 THR A OG1 54.01 1.0 ? -1 -1 False -1 0 . A75 -1 False 432 -6.976 -1.036 6.174 1 433 -ATOM C CG2 . THR A 0 75 . 75 THR A CG2 40.25 1.0 ? -1 -1 False -1 0 . A75 -1 False 433 -7.193 1.193 6.926 1 434 -ATOM N N . ILE A 0 76 . 76 ILE A N 44.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 434 -6.7 3.117 4.265 1 435 -ATOM C CA . ILE A 0 76 . 76 ILE A CA 43.11 1.0 ? -1 -1 False -1 0 . A76 -1 False 435 -6.327 4.503 4.166 1 436 -ATOM C C . ILE A 0 76 . 76 ILE A C 4.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 436 -6.737 5.207 5.455 1 437 -ATOM O O . ILE A 0 76 . 76 ILE A O 35.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 437 -7.938 5.246 5.797 1 438 -ATOM C CB . ILE A 0 76 . 76 ILE A CB 23.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 438 -6.971 5.163 2.931 1 439 -ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 24.4 1.0 ? -1 -1 False -1 0 . A76 -1 False 439 -6.585 4.399 1.666 1 440 -ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 10.3 1.0 ? -1 -1 False -1 0 . A76 -1 False 440 -6.544 6.623 2.838 1 441 -ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 40.22 1.0 ? -1 -1 False -1 0 . A76 -1 False 441 -7.298 4.823 0.397 1 442 -ATOM N N . GLY A 0 77 . 77 GLY A N 44.01 1.0 ? -1 -1 False -1 0 . A77 -1 False 442 -5.805 5.757 6.173 1 443 -ATOM C CA . GLY A 0 77 . 77 GLY A CA 12.33 1.0 ? -1 -1 False -1 0 . A77 -1 False 443 -6.042 6.636 7.311 1 444 -ATOM C C . GLY A 0 77 . 77 GLY A C 61.12 1.0 ? -1 -1 False -1 0 . A77 -1 False 444 -6.016 8.11 6.845 1 445 -ATOM O O . GLY A 0 77 . 77 GLY A O 31.51 1.0 ? -1 -1 False -1 0 . A77 -1 False 445 -5.061 8.55 6.193 1 446 -ATOM N N . VAL A 0 78 . 78 VAL A N 50.44 1.0 ? -1 -1 False -1 0 . A78 -1 False 446 -7.042 8.841 7.185 1 447 -ATOM C CA . VAL A 0 78 . 78 VAL A CA 72.22 1.0 ? -1 -1 False -1 0 . A78 -1 False 447 -7.116 10.277 7.003 1 448 -ATOM C C . VAL A 0 78 . 78 VAL A C 3.21 1.0 ? -1 -1 False -1 0 . A78 -1 False 448 -7.027 10.961 8.38 1 449 -ATOM O O . VAL A 0 78 . 78 VAL A O 41.33 1.0 ? -1 -1 False -1 0 . A78 -1 False 449 -7.621 10.502 9.337 1 450 -ATOM C CB . VAL A 0 78 . 78 VAL A CB 71.24 1.0 ? -1 -1 False -1 0 . A78 -1 False 450 -8.376 10.734 6.232 1 451 -ATOM C CG1 . VAL A 0 78 . 78 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 451 -8.346 10.268 4.806 1 452 -ATOM C CG2 . VAL A 0 78 . 78 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 452 -9.674 10.25 6.886 1 453 -ATOM N N . GLU A 0 79 . 79 GLU A N 75.52 1.0 ? -1 -1 False -1 0 . A79 -1 False 453 -6.227 11.993 8.416 1 454 -ATOM C CA . GLU A 0 79 . 79 GLU A CA 41.24 1.0 ? -1 -1 False -1 0 . A79 -1 False 454 -6.164 12.842 9.618 1 455 -ATOM C C . GLU A 0 79 . 79 GLU A C 64.14 1.0 ? -1 -1 False -1 0 . A79 -1 False 455 -7.424 13.746 9.748 1 456 -ATOM O O . GLU A 0 79 . 79 GLU A O 4.01 1.0 ? -1 -1 False -1 0 . A79 -1 False 456 -7.961 14.209 8.768 1 457 -ATOM C CB . GLU A 0 79 . 79 GLU A CB 75.54 1.0 ? -1 -1 False -1 0 . A79 -1 False 457 -4.895 13.707 9.605 1 458 -ATOM C CG . GLU A 0 79 . 79 GLU A CG 53.25 1.0 ? -1 -1 False -1 0 . A79 -1 False 458 -3.606 12.878 9.723 1 459 -ATOM C CD . GLU A 0 79 . 79 GLU A CD 2.42 1.0 ? -1 -1 False -1 0 . A79 -1 False 459 -2.336 13.755 9.746 1 460 -ATOM O OE1 . GLU A 0 79 . 79 GLU A OE1 74.25 1.0 ? -1 -1 False -1 0 . A79 -1 False 460 -1.848 14.2 8.709 1 461 -ATOM O OE2 . GLU A 0 79 . 79 GLU A OE2 64.31 1.0 ? -1 -1 False -1 0 . A79 -1 False 461 -1.789 13.907 10.809 1 462 +ATOM N N . MET A 0 1 . 1 MET A N 55.12 1.0 ? -1 -1 False -1 0 . A1 -1 False 0 -1.578 12.072 5.367 1 1 +ATOM C CA . MET A 0 1 . 1 MET A CA 61.21 1.0 ? -1 -1 False -1 0 . A1 -1 False 1 -2.271 10.764 5.51 1 2 +ATOM C C . MET A 0 1 . 1 MET A C 13.32 1.0 ? -1 -1 False -1 0 . A1 -1 False 2 -1.251 9.636 5.592 1 3 +ATOM O O . MET A 0 1 . 1 MET A O 44.44 1.0 ? -1 -1 False -1 0 . A1 -1 False 3 -0.084 9.831 5.296 1 4 +ATOM C CB . MET A 0 1 . 1 MET A CB 75.25 1.0 ? -1 -1 False -1 0 . A1 -1 False 4 -3.214 10.489 4.338 1 5 +ATOM C CG . MET A 0 1 . 1 MET A CG 54.41 1.0 ? -1 -1 False -1 0 . A1 -1 False 5 -4.429 11.413 4.25 1 6 +ATOM S SD . MET A 0 1 . 1 MET A SD 71.24 1.0 ? -1 -1 False -1 0 . A1 -1 False 6 -5.65 10.824 3.069 1 7 +ATOM C CE . MET A 0 1 . 1 MET A CE 72.4 1.0 ? -1 -1 False -1 0 . A1 -1 False 7 -4.654 10.621 1.584 1 8 +ATOM N N . GLN A 0 2 . 2 GLN A N 63.43 1.0 ? -1 -1 False -1 0 . A2 -1 False 8 -1.79 8.469 5.92 1 9 +ATOM C CA . GLN A 0 2 . 2 GLN A CA 72.25 1.0 ? -1 -1 False -1 0 . A2 -1 False 9 -1.004 7.228 5.882 1 10 +ATOM C C . GLN A 0 2 . 2 GLN A C 43.4 1.0 ? -1 -1 False -1 0 . A2 -1 False 10 -1.756 6.174 5.086 1 11 +ATOM O O . GLN A 0 2 . 2 GLN A O 61.13 1.0 ? -1 -1 False -1 0 . A2 -1 False 11 -2.977 6.198 5.008 1 12 +ATOM C CB . GLN A 0 2 . 2 GLN A CB 71.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 12 -0.739 6.699 7.288 1 13 +ATOM C CG . GLN A 0 2 . 2 GLN A CG 32.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 13 0.216 7.548 8.099 1 14 +ATOM C CD . GLN A 0 2 . 2 GLN A CD 32.14 1.0 ? -1 -1 False -1 0 . A2 -1 False 14 0.49 6.937 9.456 1 15 +ATOM O OE1 . GLN A 0 2 . 2 GLN A OE1 11.24 1.0 ? -1 -1 False -1 0 . A2 -1 False 15 -0.208 6.042 9.925 1 16 +ATOM N NE2 . GLN A 0 2 . 2 GLN A NE2 nan 1.0 ? -1 -1 False -1 0 . A2 -1 False 16 1.535 7.415 10.12 1 17 +ATOM N N . MET A 0 3 . 3 MET A N 70.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 17 -0.99 5.221 4.533 1 18 +ATOM C CA . MET A 0 3 . 3 MET A CA 61.42 1.0 ? -1 -1 False -1 0 . A3 -1 False 18 -1.593 4.098 3.81 1 19 +ATOM C C . MET A 0 3 . 3 MET A C 12.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 19 -0.919 2.809 4.245 1 20 +ATOM O O . MET A 0 3 . 3 MET A O 52.35 1.0 ? -1 -1 False -1 0 . A3 -1 False 20 0.312 2.76 4.369 1 21 +ATOM C CB . MET A 0 3 . 3 MET A CB 21.25 1.0 ? -1 -1 False -1 0 . A3 -1 False 21 -1.442 4.276 2.306 1 22 +ATOM C CG . MET A 0 3 . 3 MET A CG 64.24 1.0 ? -1 -1 False -1 0 . A3 -1 False 22 -2.13 3.165 1.496 1 23 +ATOM S SD . MET A 0 3 . 3 MET A SD 11.54 1.0 ? -1 -1 False -1 0 . A3 -1 False 23 -2.069 3.49 -0.233 1 24 +ATOM C CE . MET A 0 3 . 3 MET A CE 23.03 1.0 ? -1 -1 False -1 0 . A3 -1 False 24 -3.057 2.145 -0.858 1 25 +ATOM N N . ILE A 0 4 . 4 ILE A N 64.41 1.0 ? -1 -1 False -1 0 . A4 -1 False 25 -1.732 1.802 4.492 1 26 +ATOM C CA . ILE A 0 4 . 4 ILE A CA 71.44 1.0 ? -1 -1 False -1 0 . A4 -1 False 26 -1.241 0.474 4.851 1 27 +ATOM C C . ILE A 0 4 . 4 ILE A C 41.05 1.0 ? -1 -1 False -1 0 . A4 -1 False 27 -1.605 -0.488 3.723 1 28 +ATOM O O . ILE A 0 4 . 4 ILE A O 3.31 1.0 ? -1 -1 False -1 0 . A4 -1 False 28 -2.775 -0.576 3.347 1 29 +ATOM C CB . ILE A 0 4 . 4 ILE A CB 4.51 1.0 ? -1 -1 False -1 0 . A4 -1 False 29 -1.822 -0.005 6.189 1 30 +ATOM C CG1 . ILE A 0 4 . 4 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 30 -1.449 0.972 7.312 1 31 +ATOM C CG2 . ILE A 0 4 . 4 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 31 -1.335 -1.421 6.511 1 32 +ATOM C CD1 . ILE A 0 4 . 4 ILE A CD1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 32 -2.125 0.672 8.64 1 33 +ATOM N N . ILE A 0 5 . 5 ILE A N 23.43 1.0 ? -1 -1 False -1 0 . A5 -1 False 33 -0.633 -1.218 3.244 1 34 +ATOM C CA . ILE A 0 5 . 5 ILE A CA 2.14 1.0 ? -1 -1 False -1 0 . A5 -1 False 34 -0.817 -2.214 2.199 1 35 +ATOM C C . ILE A 0 5 . 5 ILE A C 34.22 1.0 ? -1 -1 False -1 0 . A5 -1 False 35 -0.368 -3.562 2.758 1 36 +ATOM O O . ILE A 0 5 . 5 ILE A O 12.12 1.0 ? -1 -1 False -1 0 . A5 -1 False 36 0.735 -3.669 3.322 1 37 +ATOM C CB . ILE A 0 5 . 5 ILE A CB 35.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 37 -0.026 -1.853 0.93 1 38 +ATOM C CG1 . ILE A 0 5 . 5 ILE A CG1 35.34 1.0 ? -1 -1 False -1 0 . A5 -1 False 38 -0.434 -0.466 0.403 1 39 +ATOM C CG2 . ILE A 0 5 . 5 ILE A CG2 71.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 39 -0.244 -2.917 -0.174 1 40 +ATOM C CD1 . ILE A 0 5 . 5 ILE A CD1 22.53 1.0 ? -1 -1 False -1 0 . A5 -1 False 40 0.369 0.012 -0.769 1 41 +ATOM N N . ARG A 0 6 . 6 ARG A N 12.41 1.0 ? -1 -1 False -1 0 . A6 -1 False 41 -1.205 -4.563 2.632 1 42 +ATOM C CA . ARG A 0 6 . 6 ARG A CA 41.44 1.0 ? -1 -1 False -1 0 . A6 -1 False 42 -0.923 -5.921 3.135 1 43 +ATOM C C . ARG A 0 6 . 6 ARG A C 61.13 1.0 ? -1 -1 False -1 0 . A6 -1 False 43 -1.05 -6.941 1.997 1 44 +ATOM O O . ARG A 0 6 . 6 ARG A O 42.4 1.0 ? -1 -1 False -1 0 . A6 -1 False 44 -2.032 -6.927 1.269 1 45 +ATOM C CB . ARG A 0 6 . 6 ARG A CB 11.45 1.0 ? -1 -1 False -1 0 . A6 -1 False 45 -1.875 -6.277 4.287 1 46 +ATOM C CG . ARG A 0 6 . 6 ARG A CG 54.14 1.0 ? -1 -1 False -1 0 . A6 -1 False 46 -1.67 -5.423 5.488 1 47 +ATOM C CD . ARG A 0 6 . 6 ARG A CD 12.1 1.0 ? -1 -1 False -1 0 . A6 -1 False 47 -2.74 -5.613 6.553 1 48 +ATOM N NE . ARG A 0 6 . 6 ARG A NE 33.33 1.0 ? -1 -1 False -1 0 . A6 -1 False 48 -2.896 -7.0 7.002 1 49 +ATOM C CZ . ARG A 0 6 . 6 ARG A CZ 64.52 1.0 ? -1 -1 False -1 0 . A6 -1 False 49 -2.193 -7.552 7.978 1 50 +ATOM N NH1 . ARG A 0 6 . 6 ARG A NH1 2.12 1.0 ? -1 -1 False -1 0 . A6 -1 False 50 -1.285 -6.848 8.642 1 51 +ATOM N NH2 . ARG A 0 6 . 6 ARG A NH2 22.35 1.0 +1 -1 -1 False -1 0 . A6 -1 False 51 -2.398 -8.811 8.291 1 52 +ATOM N N . PHE A 0 7 . 7 PHE A N 4.33 1.0 ? -1 -1 False -1 0 . A7 -1 False 52 -0.016 -7.833 1.875 1 53 +ATOM C CA . PHE A 0 7 . 7 PHE A CA 30.45 1.0 ? -1 -1 False -1 0 . A7 -1 False 53 0.004 -8.932 0.899 1 54 +ATOM C C . PHE A 0 7 . 7 PHE A C 42.31 1.0 ? -1 -1 False -1 0 . A7 -1 False 54 0.12 -10.26 1.631 1 55 +ATOM O O . PHE A 0 7 . 7 PHE A O 40.14 1.0 ? -1 -1 False -1 0 . A7 -1 False 55 0.922 -10.387 2.569 1 56 +ATOM C CB . PHE A 0 7 . 7 PHE A CB 53.54 1.0 ? -1 -1 False -1 0 . A7 -1 False 56 1.181 -8.79 -0.063 1 57 +ATOM C CG . PHE A 0 7 . 7 PHE A CG 3.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 57 1.112 -7.614 -0.996 1 58 +ATOM C CD1 . PHE A 0 7 . 7 PHE A CD1 21.02 1.0 ? -1 -1 False -1 0 . A7 -1 False 58 0.298 -7.633 -2.109 1 59 +ATOM C CD2 . PHE A 0 7 . 7 PHE A CD2 52.44 1.0 ? -1 -1 False -1 0 . A7 -1 False 59 1.849 -6.452 -0.722 1 60 +ATOM C CE1 . PHE A 0 7 . 7 PHE A CE1 2.22 1.0 ? -1 -1 False -1 0 . A7 -1 False 60 0.243 -6.549 -2.968 1 61 +ATOM C CE2 . PHE A 0 7 . 7 PHE A CE2 65.35 1.0 ? -1 -1 False -1 0 . A7 -1 False 61 1.791 -5.358 -1.591 1 62 +ATOM C CZ . PHE A 0 7 . 7 PHE A CZ 2.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 62 0.98 -5.416 -2.695 1 63 +ATOM N N . ASN A 0 28 . 28 ASN A N 14.34 1.0 ? -1 -1 False -1 0 . A28 -1 False 63 9.446 7.928 -6.021 1 64 +ATOM C CA . ASN A 0 28 . 28 ASN A CA 33.04 1.0 ? -1 -1 False -1 0 . A28 -1 False 64 9.606 9.364 -6.314 1 65 +ATOM C C . ASN A 0 28 . 28 ASN A C 61.42 1.0 ? -1 -1 False -1 0 . A28 -1 False 65 8.654 10.248 -5.522 1 66 +ATOM O O . ASN A 0 28 . 28 ASN A O 71.1 1.0 ? -1 -1 False -1 0 . A28 -1 False 66 8.629 11.473 -5.715 1 67 +ATOM C CB . ASN A 0 28 . 28 ASN A CB 21.44 1.0 ? -1 -1 False -1 0 . A28 -1 False 67 9.428 9.614 -7.817 1 68 +ATOM C CG . ASN A 0 28 . 28 ASN A CG 1.21 1.0 ? -1 -1 False -1 0 . A28 -1 False 68 10.372 8.771 -8.647 1 69 +ATOM O OD1 . ASN A 0 28 . 28 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A28 -1 False 69 9.957 7.948 -9.399 1 70 +ATOM N ND2 . ASN A 0 28 . 28 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A28 -1 False 70 11.676 9.0 -8.442 1 71 +ATOM N N . PHE A 0 29 . 29 PHE A N 15.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 71 7.858 9.654 -4.696 1 72 +ATOM C CA . PHE A 0 29 . 29 PHE A CA 13.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 72 7.048 10.425 -3.763 1 73 +ATOM C C . PHE A 0 29 . 29 PHE A C 20.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 73 7.936 11.014 -2.674 1 74 +ATOM O O . PHE A 0 29 . 29 PHE A O 0.4 1.0 ? -1 -1 False -1 0 . A29 -1 False 74 8.971 10.457 -2.347 1 75 +ATOM C CB . PHE A 0 29 . 29 PHE A CB 14.1 1.0 ? -1 -1 False -1 0 . A29 -1 False 75 5.993 9.542 -3.109 1 76 +ATOM C CG . PHE A 0 29 . 29 PHE A CG 20.15 1.0 ? -1 -1 False -1 0 . A29 -1 False 76 4.938 9.0 -4.032 1 77 +ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 32.13 1.0 ? -1 -1 False -1 0 . A29 -1 False 77 4.694 9.566 -5.267 1 78 +ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 71.53 1.0 ? -1 -1 False -1 0 . A29 -1 False 78 4.176 7.925 -3.642 1 79 +ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 71.14 1.0 ? -1 -1 False -1 0 . A29 -1 False 79 3.708 9.068 -6.107 1 80 +ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 72.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 80 3.2 7.418 -4.471 1 81 +ATOM C CZ . PHE A 0 29 . 29 PHE A CZ 23.22 1.0 ? -1 -1 False -1 0 . A29 -1 False 81 2.966 7.984 -5.707 1 82 +ATOM N N . SER A 0 30 . 30 SER A N 42.43 1.0 ? -1 -1 False -1 0 . A30 -1 False 82 7.498 12.057 -2.075 1 83 +ATOM C CA . SER A 0 30 . 30 SER A CA 61.3 1.0 ? -1 -1 False -1 0 . A30 -1 False 83 8.172 12.624 -0.904 1 84 +ATOM C C . SER A 0 30 . 30 SER A C 2.4 1.0 ? -1 -1 False -1 0 . A30 -1 False 84 7.617 11.989 0.376 1 85 +ATOM O O . SER A 0 30 . 30 SER A O 24.03 1.0 ? -1 -1 False -1 0 . A30 -1 False 85 7.488 12.672 1.391 1 86 +ATOM C CB . SER A 0 30 . 30 SER A CB 33.53 1.0 ? -1 -1 False -1 0 . A30 -1 False 86 8.007 14.147 -0.873 1 87 +ATOM O OG . SER A 0 30 . 30 SER A OG nan 1.0 ? -1 -1 False -1 0 . A30 -1 False 87 6.658 14.489 -0.843 1 88 +ATOM N N . ALA A 0 31 . 31 ALA A N 21.44 1.0 ? -1 -1 False -1 0 . A31 -1 False 88 7.245 10.771 0.29 1 89 +ATOM C CA . ALA A 0 31 . 31 ALA A CA 1.32 1.0 ? -1 -1 False -1 0 . A31 -1 False 89 6.676 10.015 1.394 1 90 +ATOM C C . ALA A 0 31 . 31 ALA A C 62.21 1.0 ? -1 -1 False -1 0 . A31 -1 False 90 7.701 9.033 1.911 1 91 +ATOM O O . ALA A 0 31 . 31 ALA A O 75.55 1.0 ? -1 -1 False -1 0 . A31 -1 False 91 8.639 8.657 1.218 1 92 +ATOM C CB . ALA A 0 31 . 31 ALA A CB nan 1.0 ? -1 -1 False -1 0 . A31 -1 False 92 5.416 9.277 0.937 1 93 +ATOM N N . SER A 0 32 . 32 SER A N 21.33 1.0 ? -1 -1 False -1 0 . A32 -1 False 93 7.524 8.582 3.182 1 94 +ATOM C CA . SER A 0 32 . 32 SER A CA 63.51 1.0 ? -1 -1 False -1 0 . A32 -1 False 94 8.378 7.576 3.793 1 95 +ATOM C C . SER A 0 32 . 32 SER A C 62.45 1.0 ? -1 -1 False -1 0 . A32 -1 False 95 7.636 6.248 3.836 1 96 +ATOM O O . SER A 0 32 . 32 SER A O 31.21 1.0 ? -1 -1 False -1 0 . A32 -1 False 96 6.415 6.209 3.831 1 97 +ATOM C CB . SER A 0 32 . 32 SER A CB 33.44 1.0 ? -1 -1 False -1 0 . A32 -1 False 97 8.808 7.998 5.199 1 98 +ATOM O OG . SER A 0 32 . 32 SER A OG nan 1.0 ? -1 -1 False -1 0 . A32 -1 False 98 7.704 8.179 6.039 1 99 +ATOM N N . ALA A 0 33 . 33 ALA A N 11.12 1.0 ? -1 -1 False -1 0 . A33 -1 False 99 8.364 5.148 3.89 1 100 +ATOM C CA . ALA A 0 33 . 33 ALA A CA 62.52 1.0 ? -1 -1 False -1 0 . A33 -1 False 100 7.81 3.81 3.874 1 101 +ATOM C C . ALA A 0 33 . 33 ALA A C 55.24 1.0 ? -1 -1 False -1 0 . A33 -1 False 101 8.523 2.946 4.905 1 102 +ATOM O O . ALA A 0 33 . 33 ALA A O 50.25 1.0 ? -1 -1 False -1 0 . A33 -1 False 102 9.705 3.097 5.144 1 103 +ATOM C CB . ALA A 0 33 . 33 ALA A CB 64.45 1.0 ? -1 -1 False -1 0 . A33 -1 False 103 7.928 3.19 2.478 1 104 +ATOM N N . ASP A 0 34 . 34 ASP A N 11.53 1.0 ? -1 -1 False -1 0 . A34 -1 False 104 7.786 2.06 5.498 1 105 +ATOM C CA . ASP A 0 34 . 34 ASP A CA 52.32 1.0 ? -1 -1 False -1 0 . A34 -1 False 105 8.33 1.025 6.386 1 106 +ATOM C C . ASP A 0 34 . 34 ASP A C 60.03 1.0 ? -1 -1 False -1 0 . A34 -1 False 106 7.578 -0.283 6.129 1 107 +ATOM O O . ASP A 0 34 . 34 ASP A O 31.21 1.0 ? -1 -1 False -1 0 . A34 -1 False 107 6.484 -0.274 5.595 1 108 +ATOM C CB . ASP A 0 34 . 34 ASP A CB 42.34 1.0 ? -1 -1 False -1 0 . A34 -1 False 108 8.197 1.43 7.861 1 109 +ATOM C CG . ASP A 0 34 . 34 ASP A CG nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 109 9.121 0.642 8.779 1 110 +ATOM O OD1 . ASP A 0 34 . 34 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 110 9.893 -0.2 8.251 1 111 +ATOM O OD2 . ASP A 0 34 . 34 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 111 9.048 0.862 10.0 1 112 +ATOM N N . HIS A 0 35 . 35 HIS A N 64.41 1.0 ? -1 -1 False -1 0 . A35 -1 False 112 8.22 -1.409 6.526 1 113 +ATOM C CA . HIS A 0 35 . 35 HIS A CA 40.55 1.0 ? -1 -1 False -1 0 . A35 -1 False 113 7.585 -2.708 6.254 1 114 +ATOM C C . HIS A 0 35 . 35 HIS A C 2.3 1.0 ? -1 -1 False -1 0 . A35 -1 False 114 7.862 -3.704 7.387 1 115 +ATOM O O . HIS A 0 35 . 35 HIS A O 31.23 1.0 ? -1 -1 False -1 0 . A35 -1 False 115 8.845 -3.562 8.119 1 116 +ATOM C CB . HIS A 0 35 . 35 HIS A CB 55.12 1.0 ? -1 -1 False -1 0 . A35 -1 False 116 8.034 -3.279 4.897 1 117 +ATOM C CG . HIS A 0 35 . 35 HIS A CG 13.22 1.0 ? -1 -1 False -1 0 . A35 -1 False 117 9.46 -3.675 4.828 1 118 +ATOM N ND1 . HIS A 0 35 . 35 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A35 -1 False 118 9.939 -4.876 5.302 1 119 +ATOM C CD2 . HIS A 0 35 . 35 HIS A CD2 70.12 1.0 ? -1 -1 False -1 0 . A35 -1 False 119 10.534 -3.011 4.35 1 120 +ATOM C CE1 . HIS A 0 35 . 35 HIS A CE1 52.41 1.0 ? -1 -1 False -1 0 . A35 -1 False 120 11.237 -4.935 5.092 1 121 +ATOM N NE2 . HIS A 0 35 . 35 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A35 -1 False 121 11.628 -3.792 4.526 1 122 +ATOM N N . SER A 0 36 . 36 SER A N 31.53 1.0 ? -1 -1 False -1 0 . A36 -1 False 122 6.934 -4.681 7.498 1 123 +ATOM C CA . SER A 0 36 . 36 SER A CA 1.25 1.0 ? -1 -1 False -1 0 . A36 -1 False 123 7.079 -5.77 8.46 1 124 +ATOM C C . SER A 0 36 . 36 SER A C 35.22 1.0 ? -1 -1 False -1 0 . A36 -1 False 124 6.571 -7.068 7.842 1 125 +ATOM O O . SER A 0 36 . 36 SER A O 70.03 1.0 ? -1 -1 False -1 0 . A36 -1 False 125 5.741 -7.039 6.927 1 126 +ATOM C CB . SER A 0 36 . 36 SER A CB 14.14 1.0 ? -1 -1 False -1 0 . A36 -1 False 126 6.337 -5.469 9.759 1 127 +ATOM O OG . SER A 0 36 . 36 SER A OG nan 1.0 ? -1 -1 False -1 0 . A36 -1 False 127 4.94 -5.386 9.544 1 128 +ATOM N N . LEU A 0 37 . 37 LEU A N 32.51 1.0 ? -1 -1 False -1 0 . A37 -1 False 128 7.09 -8.204 8.386 1 129 +ATOM C CA . LEU A 0 37 . 37 LEU A CA 54.12 1.0 ? -1 -1 False -1 0 . A37 -1 False 129 6.663 -9.533 7.957 1 130 +ATOM C C . LEU A 0 37 . 37 LEU A C 45.21 1.0 ? -1 -1 False -1 0 . A37 -1 False 130 6.182 -10.299 9.177 1 131 +ATOM O O . LEU A 0 37 . 37 LEU A O 72.31 1.0 ? -1 -1 False -1 0 . A37 -1 False 131 6.92 -10.431 10.164 1 132 +ATOM C CB . LEU A 0 37 . 37 LEU A CB 52.02 1.0 ? -1 -1 False -1 0 . A37 -1 False 132 7.81 -10.28 7.283 1 133 +ATOM C CG . LEU A 0 37 . 37 LEU A CG 22.11 1.0 ? -1 -1 False -1 0 . A37 -1 False 133 7.473 -11.661 6.726 1 134 +ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 44.41 1.0 ? -1 -1 False -1 0 . A37 -1 False 134 6.448 -11.574 5.613 1 135 +ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 2.15 1.0 ? -1 -1 False -1 0 . A37 -1 False 135 8.753 -12.326 6.208 1 136 +ATOM N N . ASP A 0 38 . 38 ASP A N 13.13 1.0 ? -1 -1 False -1 0 . A38 -1 False 136 4.935 -10.813 9.137 1 137 +ATOM C CA . ASP A 0 38 . 38 ASP A CA 5.11 1.0 ? -1 -1 False -1 0 . A38 -1 False 137 4.332 -11.609 10.211 1 138 +ATOM C C . ASP A 0 38 . 38 ASP A C 5.43 1.0 ? -1 -1 False -1 0 . A38 -1 False 138 3.788 -12.898 9.61 1 139 +ATOM O O . ASP A 0 38 . 38 ASP A O 54.31 1.0 ? -1 -1 False -1 0 . A38 -1 False 139 2.731 -12.918 8.976 1 140 +ATOM C CB . ASP A 0 38 . 38 ASP A CB 72.04 1.0 ? -1 -1 False -1 0 . A38 -1 False 140 3.229 -10.828 10.924 1 141 +ATOM C CG . ASP A 0 38 . 38 ASP A CG 13.01 1.0 ? -1 -1 False -1 0 . A38 -1 False 141 2.633 -11.613 12.096 1 142 +ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 32.41 1.0 ? -1 -1 False -1 0 . A38 -1 False 142 3.312 -12.493 12.633 1 143 +ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 11.33 1.0 ? -1 -1 False -1 0 . A38 -1 False 143 1.481 -11.305 12.477 1 144 +ATOM N N . GLY A 0 39 . 39 GLY A N 22.44 1.0 ? -1 -1 False -1 0 . A39 -1 False 144 4.523 -13.926 9.865 1 145 +ATOM C CA . GLY A 0 39 . 39 GLY A CA 63.33 1.0 ? -1 -1 False -1 0 . A39 -1 False 145 4.223 -15.215 9.235 1 146 +ATOM C C . GLY A 0 39 . 39 GLY A C 14.11 1.0 ? -1 -1 False -1 0 . A39 -1 False 146 4.4 -15.129 7.721 1 147 +ATOM O O . GLY A 0 39 . 39 GLY A O 43.35 1.0 ? -1 -1 False -1 0 . A39 -1 False 147 5.512 -14.983 7.233 1 148 +ATOM N N . ASP A 0 40 . 40 ASP A N 72.22 1.0 ? -1 -1 False -1 0 . A40 -1 False 148 3.301 -15.207 7.027 1 149 +ATOM C CA . ASP A 0 40 . 40 ASP A CA 24.32 1.0 ? -1 -1 False -1 0 . A40 -1 False 149 3.32 -15.104 5.553 1 150 +ATOM C C . ASP A 0 40 . 40 ASP A C 44.11 1.0 ? -1 -1 False -1 0 . A40 -1 False 150 2.67 -13.815 5.072 1 151 +ATOM O O . ASP A 0 40 . 40 ASP A O 33.53 1.0 ? -1 -1 False -1 0 . A40 -1 False 151 2.275 -13.708 3.912 1 152 +ATOM C CB . ASP A 0 40 . 40 ASP A CB 71.13 1.0 ? -1 -1 False -1 0 . A40 -1 False 152 2.631 -16.315 4.937 1 153 +ATOM C CG . ASP A 0 40 . 40 ASP A CG 30.3 1.0 ? -1 -1 False -1 0 . A40 -1 False 153 3.093 -16.608 3.531 1 154 +ATOM O OD1 . ASP A 0 40 . 40 ASP A OD1 22.21 1.0 ? -1 -1 False -1 0 . A40 -1 False 154 4.228 -16.222 3.18 1 155 +ATOM O OD2 . ASP A 0 40 . 40 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A40 -1 False 155 2.334 -17.253 2.76 1 156 +ATOM N N . VAL A 0 41 . 41 VAL A N 23.02 1.0 ? -1 -1 False -1 0 . A41 -1 False 156 2.554 -12.789 5.891 1 157 +ATOM C CA . VAL A 0 41 . 41 VAL A CA 5.22 1.0 ? -1 -1 False -1 0 . A41 -1 False 157 1.885 -11.53 5.568 1 158 +ATOM C C . VAL A 0 41 . 41 VAL A C 5.12 1.0 ? -1 -1 False -1 0 . A41 -1 False 158 2.91 -10.406 5.58 1 159 +ATOM O O . VAL A 0 41 . 41 VAL A O 63.45 1.0 ? -1 -1 False -1 0 . A41 -1 False 159 3.545 -10.133 6.613 1 160 +ATOM C CB . VAL A 0 41 . 41 VAL A CB 13.3 1.0 ? -1 -1 False -1 0 . A41 -1 False 160 0.737 -11.232 6.56 1 161 +ATOM C CG1 . VAL A 0 41 . 41 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A41 -1 False 161 0.078 -9.899 6.213 1 162 +ATOM C CG2 . VAL A 0 41 . 41 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A41 -1 False 162 -0.293 -12.364 6.521 1 163 +ATOM N N . LEU A 0 42 . 42 LEU A N 30.15 1.0 ? -1 -1 False -1 0 . A42 -1 False 163 3.048 -9.76 4.448 1 164 +ATOM C CA . LEU A 0 42 . 42 LEU A CA 30.21 1.0 ? -1 -1 False -1 0 . A42 -1 False 164 3.893 -8.579 4.323 1 165 +ATOM C C . LEU A 0 42 . 42 LEU A C 72.01 1.0 ? -1 -1 False -1 0 . A42 -1 False 165 3.024 -7.338 4.505 1 166 +ATOM O O . LEU A 0 42 . 42 LEU A O 5.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 166 2.018 -7.182 3.803 1 167 +ATOM C CB . LEU A 0 42 . 42 LEU A CB 42.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 167 4.571 -8.55 2.966 1 168 +ATOM C CG . LEU A 0 42 . 42 LEU A CG 71.44 1.0 ? -1 -1 False -1 0 . A42 -1 False 168 5.387 -7.289 2.634 1 169 +ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 11.55 1.0 ? -1 -1 False -1 0 . A42 -1 False 169 6.588 -7.163 3.581 1 170 +ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 40.3 1.0 ? -1 -1 False -1 0 . A42 -1 False 170 5.856 -7.329 1.198 1 171 +ATOM N N . THR A 0 43 . 43 THR A N 63.14 1.0 ? -1 -1 False -1 0 . A43 -1 False 171 3.403 -6.401 5.441 1 172 +ATOM C CA . THR A 0 43 . 43 THR A CA 5.25 1.0 ? -1 -1 False -1 0 . A43 -1 False 172 2.705 -5.141 5.694 1 173 +ATOM C C . THR A 0 43 . 43 THR A C 14.12 1.0 ? -1 -1 False -1 0 . A43 -1 False 173 3.628 -3.979 5.354 1 174 +ATOM O O . THR A 0 43 . 43 THR A O 75.2 1.0 ? -1 -1 False -1 0 . A43 -1 False 174 4.756 -3.92 5.84 1 175 +ATOM C CB . THR A 0 43 . 43 THR A CB 64.21 1.0 ? -1 -1 False -1 0 . A43 -1 False 175 2.243 -5.043 7.159 1 176 +ATOM O OG1 . THR A 0 43 . 43 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A43 -1 False 176 1.386 -6.137 7.442 1 177 +ATOM C CG2 . THR A 0 43 . 43 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A43 -1 False 177 1.509 -3.735 7.403 1 178 +ATOM N N . ILE A 0 44 . 44 ILE A N 74.41 1.0 ? -1 -1 False -1 0 . A44 -1 False 178 3.161 -3.074 4.541 1 179 +ATOM C CA . ILE A 0 44 . 44 ILE A CA 64.25 1.0 ? -1 -1 False -1 0 . A44 -1 False 179 3.893 -1.873 4.129 1 180 +ATOM C C . ILE A 0 44 . 44 ILE A C 63.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 180 3.088 -0.667 4.573 1 181 +ATOM O O . ILE A 0 44 . 44 ILE A O 41.54 1.0 ? -1 -1 False -1 0 . A44 -1 False 181 1.911 -0.526 4.204 1 182 +ATOM C CB . ILE A 0 44 . 44 ILE A CB 41.15 1.0 ? -1 -1 False -1 0 . A44 -1 False 182 4.123 -1.843 2.615 1 183 +ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 32.13 1.0 ? -1 -1 False -1 0 . A44 -1 False 183 4.865 -3.109 2.156 1 184 +ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 72.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 184 4.894 -0.594 2.195 1 185 +ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 63.44 1.0 ? -1 -1 False -1 0 . A44 -1 False 185 4.894 -3.289 0.652 1 186 +ATOM N N . THR A 0 45 . 45 THR A N 41.23 1.0 ? -1 -1 False -1 0 . A45 -1 False 186 3.697 0.217 5.378 1 187 +ATOM C CA . THR A 0 45 . 45 THR A CA 55.03 1.0 ? -1 -1 False -1 0 . A45 -1 False 187 3.077 1.448 5.856 1 188 +ATOM C C . THR A 0 45 . 45 THR A C 44.2 1.0 ? -1 -1 False -1 0 . A45 -1 False 188 3.765 2.634 5.197 1 189 +ATOM O O . THR A 0 45 . 45 THR A O 62.02 1.0 ? -1 -1 False -1 0 . A45 -1 False 189 4.991 2.757 5.268 1 190 +ATOM C CB . THR A 0 45 . 45 THR A CB 41.1 1.0 ? -1 -1 False -1 0 . A45 -1 False 190 3.162 1.56 7.38 1 191 +ATOM O OG1 . THR A 0 45 . 45 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A45 -1 False 191 2.508 0.427 7.965 1 192 +ATOM C CG2 . THR A 0 45 . 45 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A45 -1 False 192 2.501 2.815 7.858 1 193 +ATOM N N . LEU A 0 46 . 46 LEU A N 73.34 1.0 ? -1 -1 False -1 0 . A46 -1 False 193 2.971 3.511 4.543 1 194 +ATOM C CA . LEU A 0 46 . 46 LEU A CA 5.32 1.0 ? -1 -1 False -1 0 . A46 -1 False 194 3.474 4.727 3.903 1 195 +ATOM C C . LEU A 0 46 . 46 LEU A C 34.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 195 2.932 5.938 4.641 1 196 +ATOM O O . LEU A 0 46 . 46 LEU A O 13.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 196 1.716 6.006 4.894 1 197 +ATOM C CB . LEU A 0 46 . 46 LEU A CB 11.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 197 3.086 4.782 2.429 1 198 +ATOM C CG . LEU A 0 46 . 46 LEU A CG nan 1.0 ? -1 -1 False -1 0 . A46 -1 False 198 3.668 3.672 1.54 1 199 +ATOM C CD1 . LEU A 0 46 . 46 LEU A CD1 73.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 199 2.595 2.646 1.227 1 200 +ATOM C CD2 . LEU A 0 46 . 46 LEU A CD2 nan 1.0 ? -1 -1 False -1 0 . A46 -1 False 200 4.255 4.231 0.29 1 201 +ATOM N N . THR A 0 47 . 47 THR A N 3.35 1.0 ? -1 -1 False -1 0 . A47 -1 False 201 3.794 6.924 4.942 1 202 +ATOM C CA . THR A 0 47 . 47 THR A CA 40.34 1.0 ? -1 -1 False -1 0 . A47 -1 False 202 3.45 8.145 5.684 1 203 +ATOM C C . THR A 0 47 . 47 THR A C 2.24 1.0 ? -1 -1 False -1 0 . A47 -1 False 203 3.745 9.366 4.825 1 204 +ATOM O O . THR A 0 47 . 47 THR A O 24.0 1.0 ? -1 -1 False -1 0 . A47 -1 False 204 4.739 9.395 4.093 1 205 +ATOM C CB . THR A 0 47 . 47 THR A CB 44.01 1.0 ? -1 -1 False -1 0 . A47 -1 False 205 4.241 8.229 6.993 1 206 +ATOM O OG1 . THR A 0 47 . 47 THR A OG1 43.14 1.0 ? -1 -1 False -1 0 . A47 -1 False 206 3.936 7.086 7.794 1 207 +ATOM C CG2 . THR A 0 47 . 47 THR A CG2 1.2 1.0 ? -1 -1 False -1 0 . A47 -1 False 207 3.877 9.503 7.794 1 208 +ATOM N N . GLY A 0 48 . 48 GLY A N 10.31 1.0 ? -1 -1 False -1 0 . A48 -1 False 208 2.901 10.362 4.963 1 209 +ATOM C CA . GLY A 0 48 . 48 GLY A CA 72.24 1.0 ? -1 -1 False -1 0 . A48 -1 False 209 3.095 11.593 4.216 1 210 +ATOM C C . GLY A 0 48 . 48 GLY A C 72.41 1.0 ? -1 -1 False -1 0 . A48 -1 False 210 2.565 11.53 2.8 1 211 +ATOM O O . GLY A 0 48 . 48 GLY A O 55.0 1.0 ? -1 -1 False -1 0 . A48 -1 False 211 3.04 12.286 1.95 1 212 +ATOM N N . ILE A 0 49 . 49 ILE A N 21.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 212 1.564 10.642 2.548 1 213 +ATOM C CA . ILE A 0 49 . 49 ILE A CA 15.53 1.0 ? -1 -1 False -1 0 . A49 -1 False 213 1.0 10.519 1.21 1 214 +ATOM C C . ILE A 0 49 . 49 ILE A C 11.33 1.0 ? -1 -1 False -1 0 . A49 -1 False 214 -0.128 11.529 1.004 1 215 +ATOM O O . ILE A 0 49 . 49 ILE A O 60.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 215 -0.787 11.935 1.953 1 216 +ATOM C CB . ILE A 0 49 . 49 ILE A CB 32.3 1.0 ? -1 -1 False -1 0 . A49 -1 False 216 0.497 9.083 0.933 1 217 +ATOM C CG1 . ILE A 0 49 . 49 ILE A CG1 74.54 1.0 ? -1 -1 False -1 0 . A49 -1 False 217 -0.68 8.732 1.85 1 218 +ATOM C CG2 . ILE A 0 49 . 49 ILE A CG2 13.52 1.0 ? -1 -1 False -1 0 . A49 -1 False 218 1.635 8.087 1.068 1 219 +ATOM C CD1 . ILE A 0 49 . 49 ILE A CD1 nan 1.0 ? -1 -1 False -1 0 . A49 -1 False 219 -1.363 7.433 1.49 1 220 +ATOM N N . THR A 0 50 . 50 THR A N 21.25 1.0 ? -1 -1 False -1 0 . A50 -1 False 220 -0.371 11.902 -0.25 1 221 +ATOM C CA . THR A 0 50 . 50 THR A CA 63.22 1.0 ? -1 -1 False -1 0 . A50 -1 False 221 -1.533 12.703 -0.674 1 222 +ATOM C C . THR A 0 50 . 50 THR A C 4.02 1.0 ? -1 -1 False -1 0 . A50 -1 False 222 -2.636 11.761 -1.168 1 223 +ATOM O O . THR A 0 50 . 50 THR A O 51.33 1.0 ? -1 -1 False -1 0 . A50 -1 False 223 -2.412 10.545 -1.319 1 224 +ATOM C CB . THR A 0 50 . 50 THR A CB 41.0 1.0 ? -1 -1 False -1 0 . A50 -1 False 224 -1.15 13.665 -1.807 1 225 +ATOM O OG1 . THR A 0 50 . 50 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 225 -0.766 12.885 -2.96 1 226 +ATOM C CG2 . THR A 0 50 . 50 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 226 0.01 14.568 -1.402 1 227 +ATOM N N . GLU A 0 51 . 51 GLU A N 3.43 1.0 ? -1 -1 False -1 0 . A51 -1 False 227 -3.851 12.339 -1.495 1 228 +ATOM C CA . GLU A 0 51 . 51 GLU A CA 40.15 1.0 ? -1 -1 False -1 0 . A51 -1 False 228 -4.949 11.543 -2.054 1 229 +ATOM C C . GLU A 0 51 . 51 GLU A C 53.45 1.0 ? -1 -1 False -1 0 . A51 -1 False 229 -4.551 10.935 -3.392 1 230 +ATOM O O . GLU A 0 51 . 51 GLU A O 44.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 230 -4.879 9.795 -3.685 1 231 +ATOM C CB . GLU A 0 51 . 51 GLU A CB 35.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 231 -6.209 12.397 -2.195 1 232 +ATOM C CG . GLU A 0 51 . 51 GLU A CG 64.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 232 -6.775 12.842 -0.853 1 233 +ATOM C CD . GLU A 0 51 . 51 GLU A CD 31.3 1.0 ? -1 -1 False -1 0 . A51 -1 False 233 -8.016 13.652 -0.975 1 234 +ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 33.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 234 -8.738 13.516 -1.994 1 235 +ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 13.41 1.0 ? -1 -1 False -1 0 . A51 -1 False 235 -8.328 14.434 -0.043 1 236 +ATOM N N . ASP A 0 52 . 52 ASP A N 71.23 1.0 ? -1 -1 False -1 0 . A52 -1 False 236 -3.802 11.729 -4.213 1 237 +ATOM C CA . ASP A 0 52 . 52 ASP A CA 72.51 1.0 ? -1 -1 False -1 0 . A52 -1 False 237 -3.353 11.204 -5.512 1 238 +ATOM C C . ASP A 0 52 . 52 ASP A C 35.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 238 -2.401 10.018 -5.324 1 239 +ATOM O O . ASP A 0 52 . 52 ASP A O 74.42 1.0 ? -1 -1 False -1 0 . A52 -1 False 239 -2.499 9.017 -6.059 1 240 +ATOM C CB . ASP A 0 52 . 52 ASP A CB 64.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 240 -2.665 12.308 -6.328 1 241 +ATOM C CG . ASP A 0 52 . 52 ASP A CG 5.31 1.0 ? -1 -1 False -1 0 . A52 -1 False 241 -3.625 13.362 -6.84 1 242 +ATOM O OD1 . ASP A 0 52 . 52 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 242 -4.867 13.157 -6.743 1 243 +ATOM O OD2 . ASP A 0 52 . 52 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 243 -3.168 14.388 -7.348 1 244 +ATOM N N . ASN A 0 53 . 53 ASN A N 51.43 1.0 ? -1 -1 False -1 0 . A53 -1 False 244 -1.46 10.144 -4.406 1 245 +ATOM C CA . ASN A 0 53 . 53 ASN A CA 2.42 1.0 ? -1 -1 False -1 0 . A53 -1 False 245 -0.542 9.035 -4.103 1 246 +ATOM C C . ASN A 0 53 . 53 ASN A C 53.14 1.0 ? -1 -1 False -1 0 . A53 -1 False 246 -1.328 7.785 -3.7 1 247 +ATOM O O . ASN A 0 53 . 53 ASN A O 63.54 1.0 ? -1 -1 False -1 0 . A53 -1 False 247 -1.013 6.682 -4.162 1 248 +ATOM C CB . ASN A 0 53 . 53 ASN A CB 55.32 1.0 ? -1 -1 False -1 0 . A53 -1 False 248 0.415 9.407 -2.966 1 249 +ATOM C CG . ASN A 0 53 . 53 ASN A CG nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 249 1.431 10.471 -3.342 1 250 +ATOM O OD1 . ASN A 0 53 . 53 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 250 1.479 10.891 -4.484 1 251 +ATOM N ND2 . ASN A 0 53 . 53 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 251 2.231 10.881 -2.365 1 252 +ATOM N N . ALA A 0 54 . 54 ALA A N 11.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 252 -2.321 7.979 -2.829 1 253 +ATOM C CA . ALA A 0 54 . 54 ALA A CA 45.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 253 -3.107 6.855 -2.339 1 254 +ATOM C C . ALA A 0 54 . 54 ALA A C 51.31 1.0 ? -1 -1 False -1 0 . A54 -1 False 254 -3.781 6.118 -3.486 1 255 +ATOM O O . ALA A 0 54 . 54 ALA A O 71.43 1.0 ? -1 -1 False -1 0 . A54 -1 False 255 -3.786 4.893 -3.52 1 256 +ATOM C CB . ALA A 0 54 . 54 ALA A CB 42.32 1.0 ? -1 -1 False -1 0 . A54 -1 False 256 -4.128 7.344 -1.323 1 257 +ATOM N N . GLU A 0 55 . 55 GLU A N 31.44 1.0 ? -1 -1 False -1 0 . A55 -1 False 257 -4.357 6.847 -4.434 1 258 +ATOM C CA . GLU A 0 55 . 55 GLU A CA 60.35 1.0 ? -1 -1 False -1 0 . A55 -1 False 258 -5.021 6.23 -5.601 1 259 +ATOM C C . GLU A 0 55 . 55 GLU A C 71.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 259 -4.01 5.473 -6.471 1 260 +ATOM O O . GLU A 0 55 . 55 GLU A O 41.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 260 -4.284 4.364 -6.93 1 261 +ATOM C CB . GLU A 0 55 . 55 GLU A CB 43.34 1.0 ? -1 -1 False -1 0 . A55 -1 False 261 -5.739 7.294 -6.436 1 262 +ATOM C CG . GLU A 0 55 . 55 GLU A CG 30.13 1.0 ? -1 -1 False -1 0 . A55 -1 False 262 -6.935 7.919 -5.748 1 263 +ATOM C CD . GLU A 0 55 . 55 GLU A CD 40.14 1.0 ? -1 -1 False -1 0 . A55 -1 False 263 -7.599 8.984 -6.578 1 264 +ATOM O OE1 . GLU A 0 55 . 55 GLU A OE1 nan 1.0 ? -1 -1 False -1 0 . A55 -1 False 264 -7.121 9.277 -7.691 1 265 +ATOM O OE2 . GLU A 0 55 . 55 GLU A OE2 nan 1.0 ? -1 -1 False -1 0 . A55 -1 False 265 -8.615 9.57 -6.119 1 266 +ATOM N N . GLN A 0 56 . 56 GLN A N 42.21 1.0 ? -1 -1 False -1 0 . A56 -1 False 266 -2.873 6.063 -6.684 1 267 +ATOM C CA . GLN A 0 56 . 56 GLN A CA 42.03 1.0 ? -1 -1 False -1 0 . A56 -1 False 267 -1.838 5.413 -7.499 1 268 +ATOM C C . GLN A 0 56 . 56 GLN A C 23.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 268 -1.303 4.154 -6.811 1 269 +ATOM O O . GLN A 0 56 . 56 GLN A O 2.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 269 -1.125 3.118 -7.47 1 270 +ATOM C CB . GLN A 0 56 . 56 GLN A CB 52.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 270 -0.686 6.39 -7.771 1 271 +ATOM C CG . GLN A 0 56 . 56 GLN A CG 31.24 1.0 ? -1 -1 False -1 0 . A56 -1 False 271 -1.052 7.523 -8.7 1 272 +ATOM C CD . GLN A 0 56 . 56 GLN A CD 75.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 272 0.105 8.48 -8.964 1 273 +ATOM O OE1 . GLN A 0 56 . 56 GLN A OE1 60.04 1.0 ? -1 -1 False -1 0 . A56 -1 False 273 1.248 8.05 -9.081 1 274 +ATOM N NE2 . GLN A 0 56 . 56 GLN A NE2 nan 1.0 ? -1 -1 False -1 0 . A56 -1 False 274 -0.188 9.749 -9.023 1 275 +ATOM N N . LEU A 0 57 . 57 LEU A N 70.34 1.0 ? -1 -1 False -1 0 . A57 -1 False 275 -1.067 4.264 -5.519 1 276 +ATOM C CA . LEU A 0 57 . 57 LEU A CA 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 276 -0.557 3.107 -4.772 1 277 +ATOM C C . LEU A 0 57 . 57 LEU A C 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 277 -1.592 1.984 -4.703 1 278 +ATOM O O . LEU A 0 57 . 57 LEU A O 13.12 1.0 ? -1 -1 False -1 0 . A57 -1 False 278 -1.231 0.792 -4.803 1 279 +ATOM C CB . LEU A 0 57 . 57 LEU A CB 64.33 1.0 ? -1 -1 False -1 0 . A57 -1 False 279 -0.129 3.536 -3.366 1 280 +ATOM C CG . LEU A 0 57 . 57 LEU A CG 71.41 1.0 ? -1 -1 False -1 0 . A57 -1 False 280 1.133 4.406 -3.307 1 281 +ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 63.45 1.0 ? -1 -1 False -1 0 . A57 -1 False 281 1.269 5.05 -1.921 1 282 +ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 42.42 1.0 ? -1 -1 False -1 0 . A57 -1 False 282 2.353 3.571 -3.625 1 283 +ATOM N N . ASN A 0 58 . 58 ASN A N 45.14 1.0 ? -1 -1 False -1 0 . A58 -1 False 283 -2.876 2.306 -4.554 1 284 +ATOM C CA . ASN A 0 58 . 58 ASN A CA 52.34 1.0 ? -1 -1 False -1 0 . A58 -1 False 284 -3.946 1.309 -4.518 1 285 +ATOM C C . ASN A 0 58 . 58 ASN A C 73.44 1.0 ? -1 -1 False -1 0 . A58 -1 False 285 -4.011 0.558 -5.846 1 286 +ATOM O O . ASN A 0 58 . 58 ASN A O 32.03 1.0 ? -1 -1 False -1 0 . A58 -1 False 286 -4.147 -0.663 -5.866 1 287 +ATOM C CB . ASN A 0 58 . 58 ASN A CB 14.25 1.0 ? -1 -1 False -1 0 . A58 -1 False 287 -5.274 1.969 -4.203 1 288 +ATOM C CG . ASN A 0 58 . 58 ASN A CG nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 288 -6.397 0.96 -4.005 1 289 +ATOM O OD1 . ASN A 0 58 . 58 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 289 -6.407 0.221 -3.044 1 290 +ATOM N ND2 . ASN A 0 58 . 58 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 290 -7.305 0.914 -4.953 1 291 +ATOM N N . GLU A 0 59 . 59 GLU A N 44.02 1.0 ? -1 -1 False -1 0 . A59 -1 False 291 -3.937 1.3 -6.92 1 292 +ATOM C CA . GLU A 0 59 . 59 GLU A CA 65.23 1.0 ? -1 -1 False -1 0 . A59 -1 False 292 -3.944 0.67 -8.258 1 293 +ATOM C C . GLU A 0 59 . 59 GLU A C 61.15 1.0 ? -1 -1 False -1 0 . A59 -1 False 293 -2.694 -0.209 -8.449 1 294 +ATOM O O . GLU A 0 59 . 59 GLU A O 61.2 1.0 ? -1 -1 False -1 0 . A59 -1 False 294 -2.802 -1.312 -9.01 1 295 +ATOM C CB . GLU A 0 59 . 59 GLU A CB 32.32 1.0 ? -1 -1 False -1 0 . A59 -1 False 295 -4.018 1.754 -9.347 1 296 +ATOM C CG . GLU A 0 59 . 59 GLU A CG 13.01 1.0 ? -1 -1 False -1 0 . A59 -1 False 296 -3.968 1.209 -10.778 1 297 +ATOM C CD . GLU A 0 59 . 59 GLU A CD 51.33 1.0 ? -1 -1 False -1 0 . A59 -1 False 297 -5.145 0.318 -11.129 1 298 +ATOM O OE1 . GLU A 0 59 . 59 GLU A OE1 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 298 -6.229 0.49 -10.495 1 299 +ATOM O OE2 . GLU A 0 59 . 59 GLU A OE2 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 299 -5.023 -0.487 -12.086 1 300 +ATOM N N . LEU A 0 60 . 60 LEU A N 41.04 1.0 ? -1 -1 False -1 0 . A60 -1 False 300 -1.554 0.244 -7.992 1 301 +ATOM C CA . LEU A 0 60 . 60 LEU A CA 33.4 1.0 ? -1 -1 False -1 0 . A60 -1 False 301 -0.319 -0.542 -8.089 1 302 +ATOM C C . LEU A 0 60 . 60 LEU A C 53.34 1.0 ? -1 -1 False -1 0 . A60 -1 False 302 -0.422 -1.831 -7.274 1 303 +ATOM O O . LEU A 0 60 . 60 LEU A O 14.14 1.0 ? -1 -1 False -1 0 . A60 -1 False 303 -0.054 -2.915 -7.762 1 304 +ATOM C CB . LEU A 0 60 . 60 LEU A CB 65.21 1.0 ? -1 -1 False -1 0 . A60 -1 False 304 0.877 0.293 -7.618 1 305 +ATOM C CG . LEU A 0 60 . 60 LEU A CG 10.23 1.0 ? -1 -1 False -1 0 . A60 -1 False 305 2.239 -0.432 -7.591 1 306 +ATOM C CD1 . LEU A 0 60 . 60 LEU A CD1 nan 1.0 ? -1 -1 False -1 0 . A60 -1 False 306 2.591 -0.962 -8.958 1 307 +ATOM C CD2 . LEU A 0 60 . 60 LEU A CD2 nan 1.0 ? -1 -1 False -1 0 . A60 -1 False 307 3.314 0.493 -7.039 1 308 +ATOM N N . ALA A 0 61 . 61 ALA A N 10.32 1.0 ? -1 -1 False -1 0 . A61 -1 False 308 -0.921 -1.738 -6.019 1 309 +ATOM C CA . ALA A 0 61 . 61 ALA A CA 72.3 1.0 ? -1 -1 False -1 0 . A61 -1 False 309 -1.067 -2.91 -5.164 1 310 +ATOM C C . ALA A 0 61 . 61 ALA A C 41.42 1.0 ? -1 -1 False -1 0 . A61 -1 False 310 -2.0 -3.931 -5.804 1 311 +ATOM O O . ALA A 0 61 . 61 ALA A O 33.51 1.0 ? -1 -1 False -1 0 . A61 -1 False 311 -1.722 -5.137 -5.78 1 312 +ATOM C CB . ALA A 0 61 . 61 ALA A CB 30.0 1.0 ? -1 -1 False -1 0 . A61 -1 False 312 -1.568 -2.485 -3.797 1 313 +ATOM N N . ASP A 0 62 . 62 ASP A N 4.12 1.0 ? -1 -1 False -1 0 . A62 -1 False 313 -3.118 -3.476 -6.39 1 314 +ATOM C CA . ASP A 0 62 . 62 ASP A CA 33.23 1.0 ? -1 -1 False -1 0 . A62 -1 False 314 -4.075 -4.365 -7.064 1 315 +ATOM C C . ASP A 0 62 . 62 ASP A C 1.24 1.0 ? -1 -1 False -1 0 . A62 -1 False 315 -3.42 -5.044 -8.265 1 316 +ATOM O O . ASP A 0 62 . 62 ASP A O 32.32 1.0 ? -1 -1 False -1 0 . A62 -1 False 316 -3.596 -6.259 -8.48 1 317 +ATOM C CB . ASP A 0 62 . 62 ASP A CB 15.01 1.0 ? -1 -1 False -1 0 . A62 -1 False 317 -5.315 -3.589 -7.506 1 318 +ATOM C CG . ASP A 0 62 . 62 ASP A CG 52.35 1.0 ? -1 -1 False -1 0 . A62 -1 False 318 -6.379 -4.497 -8.119 1 319 +ATOM O OD1 . ASP A 0 62 . 62 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A62 -1 False 319 -6.965 -5.302 -7.37 1 320 +ATOM O OD2 . ASP A 0 62 . 62 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A62 -1 False 320 -6.594 -4.384 -9.33 1 321 +ATOM N N . ARG A 0 63 . 63 ARG A N 4.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 321 -2.652 -4.282 -9.043 1 322 +ATOM C CA . ARG A 0 63 . 63 ARG A CA 2.54 1.0 ? -1 -1 False -1 0 . A63 -1 False 322 -1.953 -4.841 -10.201 1 323 +ATOM C C . ARG A 0 63 . 63 ARG A C 23.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 323 -0.952 -5.915 -9.773 1 324 +ATOM O O . ARG A 0 63 . 63 ARG A O 2.13 1.0 ? -1 -1 False -1 0 . A63 -1 False 324 -0.864 -6.97 -10.418 1 325 +ATOM C CB . ARG A 0 63 . 63 ARG A CB 12.44 1.0 ? -1 -1 False -1 0 . A63 -1 False 325 -1.255 -3.723 -10.982 1 326 +ATOM C CG . ARG A 0 63 . 63 ARG A CG 32.2 1.0 ? -1 -1 False -1 0 . A63 -1 False 326 -0.479 -4.182 -12.203 1 327 +ATOM C CD . ARG A 0 63 . 63 ARG A CD 5.32 1.0 ? -1 -1 False -1 0 . A63 -1 False 327 -1.365 -4.895 -13.228 1 328 +ATOM N NE . ARG A 0 63 . 63 ARG A NE 71.53 1.0 ? -1 -1 False -1 0 . A63 -1 False 328 -0.635 -5.227 -14.439 1 329 +ATOM C CZ . ARG A 0 63 . 63 ARG A CZ 14.02 1.0 ? -1 -1 False -1 0 . A63 -1 False 329 -0.918 -6.287 -15.201 1 330 +ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 72.33 1.0 ? -1 -1 False -1 0 . A63 -1 False 330 -1.891 -7.136 -14.927 1 331 +ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 35.2 1.0 +1 -1 -1 False -1 0 . A63 -1 False 331 -0.225 -6.511 -16.294 1 332 +ATOM N N . ILE A 0 64 . 64 ILE A N 4.31 1.0 ? -1 -1 False -1 0 . A64 -1 False 332 -0.203 -5.681 -8.714 1 333 +ATOM C CA . ILE A 0 64 . 64 ILE A CA 2.33 1.0 ? -1 -1 False -1 0 . A64 -1 False 333 0.759 -6.663 -8.199 1 334 +ATOM C C . ILE A 0 64 . 64 ILE A C 3.42 1.0 ? -1 -1 False -1 0 . A64 -1 False 334 0.027 -7.932 -7.769 1 335 +ATOM O O . ILE A 0 64 . 64 ILE A O 11.24 1.0 ? -1 -1 False -1 0 . A64 -1 False 335 0.439 -9.045 -8.14 1 336 +ATOM C CB . ILE A 0 64 . 64 ILE A CB 20.54 1.0 ? -1 -1 False -1 0 . A64 -1 False 336 1.584 -6.069 -7.041 1 337 +ATOM C CG1 . ILE A 0 64 . 64 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 337 2.546 -4.993 -7.569 1 338 +ATOM C CG2 . ILE A 0 64 . 64 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 338 2.361 -7.173 -6.324 1 339 +ATOM C CD1 . ILE A 0 64 . 64 ILE A CD1 4.52 1.0 ? -1 -1 False -1 0 . A64 -1 False 339 3.21 -4.202 -6.451 1 340 +ATOM N N . ALA A 0 65 . 65 ALA A N 22.02 1.0 ? -1 -1 False -1 0 . A65 -1 False 340 -1.048 -7.776 -7.006 1 341 +ATOM C CA . ALA A 0 65 . 65 ALA A CA 42.2 1.0 ? -1 -1 False -1 0 . A65 -1 False 341 -1.819 -8.924 -6.55 1 342 +ATOM C C . ALA A 0 65 . 65 ALA A C 22.03 1.0 ? -1 -1 False -1 0 . A65 -1 False 342 -2.32 -9.759 -7.722 1 343 +ATOM O O . ALA A 0 65 . 65 ALA A O 30.4 1.0 ? -1 -1 False -1 0 . A65 -1 False 343 -2.241 -10.984 -7.688 1 344 +ATOM C CB . ALA A 0 65 . 65 ALA A CB 44.44 1.0 ? -1 -1 False -1 0 . A65 -1 False 344 -2.971 -8.453 -5.69 1 345 +ATOM N N . LYS A 0 66 . 66 LYS A N 64.34 1.0 ? -1 -1 False -1 0 . A66 -1 False 345 -2.847 -9.117 -8.765 1 346 +ATOM C CA . LYS A 0 66 . 66 LYS A CA 60.33 1.0 ? -1 -1 False -1 0 . A66 -1 False 346 -3.345 -9.82 -9.946 1 347 +ATOM C C . LYS A 0 66 . 66 LYS A C 44.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 347 -2.208 -10.523 -10.689 1 348 +ATOM O O . LYS A 0 66 . 66 LYS A O 54.15 1.0 ? -1 -1 False -1 0 . A66 -1 False 348 -2.388 -11.637 -11.148 1 349 +ATOM C CB . LYS A 0 66 . 66 LYS A CB 34.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 349 -4.073 -8.858 -10.894 1 350 +ATOM C CG . LYS A 0 66 . 66 LYS A CG 55.5 1.0 ? -1 -1 False -1 0 . A66 -1 False 350 -5.357 -8.248 -10.313 1 351 +ATOM C CD . LYS A 0 66 . 66 LYS A CD 74.04 1.0 ? -1 -1 False -1 0 . A66 -1 False 351 -6.373 -9.339 -10.019 1 352 +ATOM C CE . LYS A 0 66 . 66 LYS A CE 45.11 1.0 ? -1 -1 False -1 0 . A66 -1 False 352 -7.779 -8.766 -9.587 1 353 +ATOM N NZ . LYS A 0 66 . 66 LYS A NZ 31.51 1.0 +1 -1 -1 False -1 0 . A66 -1 False 353 -7.642 -7.984 -8.325 1 354 +ATOM N N . THR A 0 67 . 67 THR A N 12.42 1.0 ? -1 -1 False -1 0 . A67 -1 False 354 -1.09 -9.927 -10.819 1 355 +ATOM C CA . THR A 0 67 . 67 THR A CA 51.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 355 0.072 -10.503 -11.532 1 356 +ATOM C C . THR A 0 67 . 67 THR A C 65.43 1.0 ? -1 -1 False -1 0 . A67 -1 False 356 0.589 -11.773 -10.844 1 357 +ATOM O O . THR A 0 67 . 67 THR A O 11.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 357 0.951 -12.75 -11.53 1 358 +ATOM C CB . THR A 0 67 . 67 THR A CB 35.22 1.0 ? -1 -1 False -1 0 . A67 -1 False 358 1.209 -9.463 -11.638 1 359 +ATOM O OG1 . THR A 0 67 . 67 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 359 0.745 -8.345 -12.406 1 360 +ATOM C CG2 . THR A 0 67 . 67 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 360 2.425 -10.071 -12.338 1 361 +ATOM N N . TYR A 0 68 . 68 TYR A N 3.33 1.0 ? -1 -1 False -1 0 . A68 -1 False 361 0.578 -11.741 -9.539 1 362 +ATOM C CA . TYR A 0 68 . 68 TYR A CA 40.02 1.0 ? -1 -1 False -1 0 . A68 -1 False 362 1.196 -12.834 -8.777 1 363 +ATOM C C . TYR A 0 68 . 68 TYR A C 42.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 363 0.185 -13.772 -8.128 1 364 +ATOM O O . TYR A 0 68 . 68 TYR A O 4.35 1.0 ? -1 -1 False -1 0 . A68 -1 False 364 0.581 -14.67 -7.38 1 365 +ATOM C CB . TYR A 0 68 . 68 TYR A CB 74.25 1.0 ? -1 -1 False -1 0 . A68 -1 False 365 2.163 -12.268 -7.732 1 366 +ATOM C CG . TYR A 0 68 . 68 TYR A CG 51.15 1.0 ? -1 -1 False -1 0 . A68 -1 False 366 3.374 -11.619 -8.355 1 367 +ATOM C CD1 . TYR A 0 68 . 68 TYR A CD1 22.05 1.0 ? -1 -1 False -1 0 . A68 -1 False 367 4.399 -12.395 -8.886 1 368 +ATOM C CD2 . TYR A 0 68 . 68 TYR A CD2 44.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 368 3.491 -10.217 -8.42 1 369 +ATOM C CE1 . TYR A 0 68 . 68 TYR A CE1 24.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 369 5.493 -11.79 -9.47 1 370 +ATOM C CE2 . TYR A 0 68 . 68 TYR A CE2 24.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 370 4.594 -9.631 -9.013 1 371 +ATOM C CZ . TYR A 0 68 . 68 TYR A CZ 12.24 1.0 ? -1 -1 False -1 0 . A68 -1 False 371 5.591 -10.413 -9.544 1 372 +ATOM O OH . TYR A 0 68 . 68 TYR A OH nan 1.0 ? -1 -1 False -1 0 . A68 -1 False 372 6.704 -9.827 -10.125 1 373 +ATOM N N . ASN A 0 69 . 69 ASN A N 14.0 1.0 ? -1 -1 False -1 0 . A69 -1 False 373 -1.056 -13.602 -8.441 1 374 +ATOM C CA . ASN A 0 69 . 69 ASN A CA 45.02 1.0 ? -1 -1 False -1 0 . A69 -1 False 374 -2.145 -14.418 -7.872 1 375 +ATOM C C . ASN A 0 69 . 69 ASN A C 14.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 375 -2.078 -14.466 -6.339 1 376 +ATOM O O . ASN A 0 69 . 69 ASN A O 15.35 1.0 ? -1 -1 False -1 0 . A69 -1 False 376 -2.032 -15.526 -5.724 1 377 +ATOM C CB . ASN A 0 69 . 69 ASN A CB 0.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 377 -2.138 -15.824 -8.47 1 378 +ATOM C CG . ASN A 0 69 . 69 ASN A CG 71.55 1.0 ? -1 -1 False -1 0 . A69 -1 False 378 -3.444 -16.566 -8.209 1 379 +ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 35.42 1.0 ? -1 -1 False -1 0 . A69 -1 False 379 -4.528 -15.931 -8.12 1 380 +ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 62.03 1.0 ? -1 -1 False -1 0 . A69 -1 False 380 -3.385 -17.875 -8.047 1 381 +ATOM N N . ILE A 0 70 . 70 ILE A N 51.44 1.0 ? -1 -1 False -1 0 . A70 -1 False 381 -2.103 -13.289 -5.769 1 382 +ATOM C CA . ILE A 0 70 . 70 ILE A CA 65.15 1.0 ? -1 -1 False -1 0 . A70 -1 False 382 -2.056 -13.168 -4.304 1 383 +ATOM C C . ILE A 0 70 . 70 ILE A C 31.23 1.0 ? -1 -1 False -1 0 . A70 -1 False 383 -3.125 -12.186 -3.823 1 384 +ATOM O O . ILE A 0 70 . 70 ILE A O 52.42 1.0 ? -1 -1 False -1 0 . A70 -1 False 384 -3.667 -11.4 -4.629 1 385 +ATOM C CB . ILE A 0 70 . 70 ILE A CB 43.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 385 -0.65 -12.75 -3.801 1 386 +ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 61.24 1.0 ? -1 -1 False -1 0 . A70 -1 False 386 -0.259 -11.361 -4.342 1 387 +ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 30.34 1.0 ? -1 -1 False -1 0 . A70 -1 False 387 0.395 -13.812 -4.161 1 388 +ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 51.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 388 1.01 -10.814 -3.769 1 389 +ATOM N N . SER A 0 71 . 71 SER A N 22.03 1.0 ? -1 -1 False -1 0 . A71 -1 False 389 -3.409 -12.274 -2.471 1 390 +ATOM C CA . SER A 0 71 . 71 SER A CA 31.14 1.0 ? -1 -1 False -1 0 . A71 -1 False 390 -4.386 -11.391 -1.848 1 391 +ATOM C C . SER A 0 71 . 71 SER A C 45.13 1.0 ? -1 -1 False -1 0 . A71 -1 False 391 -3.731 -10.082 -1.457 1 392 +ATOM O O . SER A 0 71 . 71 SER A O 64.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 392 -2.569 -10.043 -1.052 1 393 +ATOM C CB . SER A 0 71 . 71 SER A CB 75.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 393 -5.003 -12.05 -0.618 1 394 +ATOM O OG . SER A 0 71 . 71 SER A OG nan 1.0 ? -1 -1 False -1 0 . A71 -1 False 394 -5.704 -13.217 -0.974 1 395 +ATOM N N . VAL A 0 72 . 72 VAL A N 71.31 1.0 ? -1 -1 False -1 0 . A72 -1 False 395 -4.516 -9.004 -1.551 1 396 +ATOM C CA . VAL A 0 72 . 72 VAL A CA 21.44 1.0 ? -1 -1 False -1 0 . A72 -1 False 396 -4.055 -7.686 -1.15 1 397 +ATOM C C . VAL A 0 72 . 72 VAL A C 31.25 1.0 ? -1 -1 False -1 0 . A72 -1 False 397 -5.188 -6.944 -0.462 1 398 +ATOM O O . VAL A 0 72 . 72 VAL A O 73.2 1.0 ? -1 -1 False -1 0 . A72 -1 False 398 -6.369 -7.164 -0.767 1 399 +ATOM C CB . VAL A 0 72 . 72 VAL A CB 14.11 1.0 ? -1 -1 False -1 0 . A72 -1 False 399 -3.52 -6.9 -2.371 1 400 +ATOM C CG1 . VAL A 0 72 . 72 VAL A CG1 73.25 1.0 ? -1 -1 False -1 0 . A72 -1 False 400 -4.648 -6.514 -3.328 1 401 +ATOM C CG2 . VAL A 0 72 . 72 VAL A CG2 13.24 1.0 ? -1 -1 False -1 0 . A72 -1 False 401 -2.746 -5.684 -1.922 1 402 +ATOM N N . SER A 0 73 . 73 SER A N 12.25 1.0 ? -1 -1 False -1 0 . A73 -1 False 402 -4.822 -6.083 0.491 1 403 +ATOM C CA . SER A 0 73 . 73 SER A CA 43.31 1.0 ? -1 -1 False -1 0 . A73 -1 False 403 -5.779 -5.184 1.126 1 404 +ATOM C C . SER A 0 73 . 73 SER A C 42.41 1.0 ? -1 -1 False -1 0 . A73 -1 False 404 -5.115 -3.846 1.389 1 405 +ATOM O O . SER A 0 73 . 73 SER A O 10.03 1.0 ? -1 -1 False -1 0 . A73 -1 False 405 -3.894 -3.778 1.587 1 406 +ATOM C CB . SER A 0 73 . 73 SER A CB 12.11 1.0 ? -1 -1 False -1 0 . A73 -1 False 406 -6.331 -5.777 2.424 1 407 +ATOM O OG . SER A 0 73 . 73 SER A OG nan 1.0 ? -1 -1 False -1 0 . A73 -1 False 407 -5.335 -5.902 3.401 1 408 +ATOM N N . THR A 0 74 . 74 THR A N 14.22 1.0 ? -1 -1 False -1 0 . A74 -1 False 408 -5.904 -2.807 1.402 1 409 +ATOM C CA . THR A 0 74 . 74 THR A CA 2.41 1.0 ? -1 -1 False -1 0 . A74 -1 False 409 -5.411 -1.449 1.674 1 410 +ATOM C C . THR A 0 74 . 74 THR A C 31.32 1.0 ? -1 -1 False -1 0 . A74 -1 False 410 -6.275 -0.761 2.739 1 411 +ATOM O O . THR A 0 74 . 74 THR A O 24.33 1.0 ? -1 -1 False -1 0 . A74 -1 False 411 -7.481 -1.005 2.812 1 412 +ATOM C CB . THR A 0 74 . 74 THR A CB 71.53 1.0 ? -1 -1 False -1 0 . A74 -1 False 412 -5.378 -0.58 0.405 1 413 +ATOM O OG1 . THR A 0 74 . 74 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A74 -1 False 413 -6.7 -0.385 -0.093 1 414 +ATOM C CG2 . THR A 0 74 . 74 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A74 -1 False 414 -4.508 -1.227 -0.689 1 415 +ATOM N N . THR A 0 75 . 75 THR A N 74.53 1.0 ? -1 -1 False -1 0 . A75 -1 False 415 -5.614 0.085 3.54 1 416 +ATOM C CA . THR A 0 75 . 75 THR A CA 61.31 1.0 ? -1 -1 False -1 0 . A75 -1 False 416 -6.288 0.9 4.56 1 417 +ATOM C C . THR A 0 75 . 75 THR A C 42.52 1.0 ? -1 -1 False -1 0 . A75 -1 False 417 -5.721 2.307 4.496 1 418 +ATOM O O . THR A 0 75 . 75 THR A O 23.22 1.0 ? -1 -1 False -1 0 . A75 -1 False 418 -4.511 2.492 4.495 1 419 +ATOM C CB . THR A 0 75 . 75 THR A CB 60.05 1.0 ? -1 -1 False -1 0 . A75 -1 False 419 -6.083 0.317 5.957 1 420 +ATOM O OG1 . THR A 0 75 . 75 THR A OG1 54.01 1.0 ? -1 -1 False -1 0 . A75 -1 False 420 -6.632 -0.994 6.015 1 421 +ATOM C CG2 . THR A 0 75 . 75 THR A CG2 40.25 1.0 ? -1 -1 False -1 0 . A75 -1 False 421 -6.754 1.181 7.031 1 422 +ATOM N N . ILE A 0 76 . 76 ILE A N 44.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 422 -6.579 3.347 4.452 1 423 +ATOM C CA . ILE A 0 76 . 76 ILE A CA 43.11 1.0 ? -1 -1 False -1 0 . A76 -1 False 423 -6.208 4.753 4.449 1 424 +ATOM C C . ILE A 0 76 . 76 ILE A C 4.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 424 -6.515 5.327 5.826 1 425 +ATOM O O . ILE A 0 76 . 76 ILE A O 35.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 425 -7.673 5.261 6.295 1 426 +ATOM C CB . ILE A 0 76 . 76 ILE A CB 23.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 426 -6.946 5.539 3.341 1 427 +ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 24.4 1.0 ? -1 -1 False -1 0 . A76 -1 False 427 -6.699 4.908 1.949 1 428 +ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 10.3 1.0 ? -1 -1 False -1 0 . A76 -1 False 428 -6.538 7.019 3.365 1 429 +ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 40.22 1.0 ? -1 -1 False -1 0 . A76 -1 False 429 -5.242 4.951 1.539 1 430 +ATOM N N . ARG A 0 77 . 77 ARG A N 44.01 1.0 ? -1 -1 False -1 0 . A77 -1 False 430 -5.502 5.87 6.427 1 431 +ATOM C CA . ARG A 0 77 . 77 ARG A CA 12.33 1.0 ? -1 -1 False -1 0 . A77 -1 False 431 -5.659 6.563 7.706 1 432 +ATOM C C . ARG A 0 77 . 77 ARG A C 61.12 1.0 ? -1 -1 False -1 0 . A77 -1 False 432 -5.67 8.067 7.424 1 433 +ATOM O O . ARG A 0 77 . 77 ARG A O 31.51 1.0 ? -1 -1 False -1 0 . A77 -1 False 433 -4.61 8.663 7.189 1 434 +ATOM C CB . ARG A 0 77 . 77 ARG A CB 61.42 1.0 ? -1 -1 False -1 0 . A77 -1 False 434 -4.522 6.189 8.663 1 435 +ATOM C CG . ARG A 0 77 . 77 ARG A CG 13.31 1.0 ? -1 -1 False -1 0 . A77 -1 False 435 -4.414 4.668 8.946 1 436 +ATOM C CD . ARG A 0 77 . 77 ARG A CD 44.32 1.0 ? -1 -1 False -1 0 . A77 -1 False 436 -5.611 4.131 9.767 1 437 +ATOM N NE . ARG A 0 77 . 77 ARG A NE 2.14 1.0 ? -1 -1 False -1 0 . A77 -1 False 437 -5.644 4.747 11.085 1 438 +ATOM C CZ . ARG A 0 77 . 77 ARG A CZ 23.42 1.0 ? -1 -1 False -1 0 . A77 -1 False 438 -6.641 4.571 11.905 1 439 +ATOM N NH1 . ARG A 0 77 . 77 ARG A NH1 72.52 1.0 ? -1 -1 False -1 0 . A77 -1 False 439 -7.73 3.829 11.593 1 440 +ATOM N NH2 . ARG A 0 77 . 77 ARG A NH2 4.44 1.0 +1 -1 -1 False -1 0 . A77 -1 False 440 -6.568 5.157 13.097 1 441 +ATOM N N . HIS A 0 78 . 78 HIS A N 50.44 1.0 ? -1 -1 False -1 0 . A78 -1 False 441 -6.873 8.707 7.42 1 442 +ATOM C CA . HIS A 0 78 . 78 HIS A CA 72.22 1.0 ? -1 -1 False -1 0 . A78 -1 False 442 -7.056 10.142 7.13 1 443 +ATOM C C . HIS A 0 78 . 78 HIS A C 3.21 1.0 ? -1 -1 False -1 0 . A78 -1 False 443 -6.672 11.006 8.336 1 444 +ATOM O O . HIS A 0 78 . 78 HIS A O 41.33 1.0 ? -1 -1 False -1 0 . A78 -1 False 444 -6.832 10.596 9.503 1 445 +ATOM C CB . HIS A 0 78 . 78 HIS A CB 71.24 1.0 ? -1 -1 False -1 0 . A78 -1 False 445 -8.511 10.428 6.732 1 446 +ATOM C CG . HIS A 0 78 . 78 HIS A CG 15.42 1.0 ? -1 -1 False -1 0 . A78 -1 False 446 -8.931 9.793 5.44 1 447 +ATOM N ND1 . HIS A 0 78 . 78 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A78 -1 False 447 -8.628 10.312 4.2 1 448 +ATOM C CD2 . HIS A 0 78 . 78 HIS A CD2 63.21 1.0 ? -1 -1 False -1 0 . A78 -1 False 448 -9.614 8.628 5.216 1 449 +ATOM C CE1 . HIS A 0 78 . 78 HIS A CE1 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 449 -9.097 9.529 3.263 1 450 +ATOM N NE2 . HIS A 0 78 . 78 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 450 -9.712 8.501 3.829 1 451 +ATOM N N . HIS A 0 79 . 79 HIS A N 75.52 1.0 ? -1 -1 False -1 0 . A79 -1 False 451 -6.148 12.237 8.102 1 452 +ATOM C CA . HIS A 0 79 . 79 HIS A CA 41.24 1.0 ? -1 -1 False -1 0 . A79 -1 False 452 -5.866 13.209 9.138 1 453 +ATOM C C . HIS A 0 79 . 79 HIS A C 64.14 1.0 ? -1 -1 False -1 0 . A79 -1 False 453 -7.184 13.702 9.702 1 454 +ATOM O O . HIS A 0 79 . 79 HIS A O 4.01 1.0 ? -1 -1 False -1 0 . A79 -1 False 454 -7.37 13.807 10.895 1 455 +ATOM C CB . HIS A 0 79 . 79 HIS A CB 75.54 1.0 ? -1 -1 False -1 0 . A79 -1 False 455 -5.031 14.366 8.564 1 456 +ATOM C CG . HIS A 0 79 . 79 HIS A CG 53.25 1.0 ? -1 -1 False -1 0 . A79 -1 False 456 -4.645 15.377 9.584 1 457 +ATOM N ND1 . HIS A 0 79 . 79 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A79 -1 False 457 -3.581 15.211 10.446 1 458 +ATOM C CD2 . HIS A 0 79 . 79 HIS A CD2 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 458 -5.172 16.588 9.89 1 459 +ATOM C CE1 . HIS A 0 79 . 79 HIS A CE1 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 459 -3.502 16.256 11.218 1 460 +ATOM N NE2 . HIS A 0 79 . 79 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 460 -4.459 17.115 10.895 1 461 # _cell.length_a 1.0 _cell.length_b 1.0 @@ -1300,7 +1321,6 @@ _condition_InternalCoordinate_1_atom.val2 458 nan nan nan 459 nan nan nan 460 nan nan nan -461 nan nan nan # loop_ _chem_comp_atom.comp_id @@ -1434,6 +1454,27 @@ GLY H2 H 0 N Y 2.7880001068115234 -0.44200000166893005 -0.037000000476837 GLY HA2 H 0 N N 0.7720000147819519 -1.440000057220459 -0.8889999985694885 GLY HA3 H 0 N N 0.7929999828338623 -1.4149999618530273 0.890999972820282 GLY HXT H 0 N Y -2.4769999980926514 -0.0020000000949949026 0.01899999938905239 +HIS N N 0 N N -0.03999999910593033 -1.2100000381469727 0.05299999937415123 +HIS CA C 0 N N 1.1720000505447388 -1.7089999914169312 0.6520000100135803 +HIS C C 0 N N 1.0829999446868896 -3.2070000171661377 0.9049999713897705 +HIS O O 0 N N 0.03999999910593033 -3.7699999809265137 1.222000002861023 +HIS CB C 0 N N 1.4839999675750732 -0.9750000238418579 1.9620000123977661 +HIS CG C 0 Y N 2.940000057220459 -1.059999942779541 2.3529999256134033 +HIS ND1 N 1 Y N 3.380000114440918 -2.075000047683716 3.128999948501587 +HIS CD2 C 0 Y N 3.9600000381469727 -0.25099998712539673 2.0460000038146973 +HIS CE1 C 0 Y N 4.692999839782715 -1.9079999923706055 3.316999912261963 +HIS NE2 N 0 Y N 5.058000087738037 -0.8009999990463257 2.6619999408721924 +HIS OXT O 0 N Y 2.246999979019165 -3.881999969482422 0.7440000176429749 +HIS H H 0 N N -0.10199999809265137 -1.1549999713897705 -0.949999988079071 +HIS H2 H 0 N Y -0.7149999737739563 -0.7409999966621399 0.6340000033378601 +HIS HA H 0 N N 1.965000033378601 -1.5579999685287476 -0.08900000154972076 +HIS HB2 H 0 N N 1.215000033378601 0.08699999749660492 1.878999948501587 +HIS HB3 H 0 N N 0.859000027179718 -1.3680000305175781 2.7750000953674316 +HIS HD1 H 0 N N 2.828000068664551 -2.8380000591278076 3.510999917984009 +HIS HD2 H 0 N N 4.107999801635742 0.6470000147819519 1.4789999723434448 +HIS HE1 H 0 N N 5.340000152587891 -2.549999952316284 3.8919999599456787 +HIS HE2 H 0 N N 6.001999855041504 -0.42800000309944153 2.627000093460083 +HIS HXT H 0 N Y 2.187999963760376 -4.8480000495910645 0.9010000228881836 ILE N N 0 N N -1.944000005722046 0.33500000834465027 -0.34299999475479126 ILE CA C 0 N N -0.4869999885559082 0.5189999938011169 -0.36899998784065247 ILE C C 0 N N 0.06599999964237213 -0.03200000151991844 -1.656999945640564