data_PRDCC_000846
# 
_chem_comp.id                                    PRD_000846 
_chem_comp.name                                  "TRYPSIN INHIBITOR 1" 
_chem_comp.formula                               "C66 H106 N20 O18 S2" 
_chem_comp.formula_weight                        1531.801 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000846 N1   N1   N 0 1 N N N ?      ?       ?      -3.919  10.999 -2.058 GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_000846 C1   C1   C 0 1 N N N ?      ?       ?      -4.504  9.892  -1.288 GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_000846 C2   C2   C 0 1 N N N ?      ?       ?      -3.480  8.799  -1.123 GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_000846 O1   O1   O 0 1 N N N ?      ?       ?      -2.372  8.929  -1.599 GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_000846 N2   N2   N 0 1 N N N 23.230 -11.539 10.979 -3.795  7.678  -0.445 ARG 2  N    polymer 1 1 5   ? ? ? 
PRD_000846 C3   C3   C 0 1 N N S 21.978 -10.955 10.503 -2.839  6.570  -0.378 ARG 2  CA   polymer 1 1 6   ? ? ? 
PRD_000846 C4   C4   C 0 1 N N N 21.094 -10.559 11.694 -2.904  5.772  -1.654 ARG 2  C    polymer 1 1 7   ? ? ? 
PRD_000846 O2   O2   O 0 1 N N N 20.821 -11.370 12.586 -3.608  6.146  -2.569 ARG 2  O    polymer 1 1 8   ? ? ? 
PRD_000846 C5   C5   C 0 1 N N N 21.247 -11.894 9.526  -3.188  5.667  0.807  ARG 2  CB   polymer 1 1 9   ? ? ? 
PRD_000846 C6   C6   C 0 1 N N N 20.760 -13.217 10.106 -2.895  6.405  2.115  ARG 2  CG   polymer 1 1 10  ? ? ? 
PRD_000846 C7   C7   C 0 1 N N N 19.581 -13.772 9.314  -3.125  5.460  3.296  ARG 2  CD   polymer 1 1 11  ? ? ? 
PRD_000846 N3   N3   N 0 1 N N N 18.695 -14.586 10.148 -2.844  6.167  4.548  ARG 2  NE   polymer 1 1 12  ? ? ? 
PRD_000846 C8   C8   C 0 1 N N N 17.395 -14.767 9.922  -2.982  5.519  5.745  ARG 2  CZ   polymer 1 1 13  ? ? ? 
PRD_000846 N4   N4   N 0 1 N N N 16.799 -14.193 8.882  -3.372  4.246  5.772  ARG 2  NH1  polymer 1 1 14  ? ? ? 
PRD_000846 N5   N5   N 1 1 N N N 16.681 -15.521 10.745 -2.727  6.162  6.883  ARG 2  NH2  polymer 1 1 15  ? ? ? 
PRD_000846 N6   N6   N 0 1 N N N 20.686 -9.295  11.714 -2.180  4.642  -1.780 CYS 3  N    polymer 1 1 16  ? ? ? 
PRD_000846 C9   C9   C 0 1 N N R 19.864 -8.749  12.788 -2.157  3.925  -3.058 CYS 3  CA   polymer 1 1 17  ? ? ? 
PRD_000846 C10  C10  C 0 1 N N N 18.645 -8.035  12.203 -3.408  3.092  -3.191 CYS 3  C    polymer 1 1 18  ? ? ? 
PRD_000846 O3   O3   O 0 1 N N N 18.692 -7.514  11.080 -3.803  2.736  -4.281 CYS 3  O    polymer 1 1 19  ? ? ? 
PRD_000846 C11  C11  C 0 1 N N N 20.663 -7.743  13.619 -0.935  3.004  -3.106 CYS 3  CB   polymer 1 1 20  ? ? ? 
PRD_000846 S1   S1   S 0 1 N N N 22.211 -8.359  14.335 -0.033  3.279  -4.655 CYS 3  SG   polymer 1 1 21  ? ? ? 
PRD_000846 N7   N7   N 0 1 N N N 17.553 -8.014  12.969 -4.082  2.747  -2.055 THR 4  N    polymer 1 1 22  ? ? ? 
PRD_000846 C12  C12  C 0 1 N N S 16.436 -7.111  12.677 -5.300  1.930  -2.250 THR 4  CA   polymer 1 1 23  ? ? ? 
PRD_000846 C13  C13  C 0 1 N N N 16.927 -5.681  12.879 -5.746  1.403  -0.910 THR 4  C    polymer 1 1 24  ? ? ? 
PRD_000846 O4   O4   O 0 1 N N N 17.931 -5.442  13.571 -5.880  2.158  0.029  THR 4  O    polymer 1 1 25  ? ? ? 
PRD_000846 C14  C14  C 0 1 N N R 15.226 -7.340  13.608 -4.989  0.759  -3.185 THR 4  CB   polymer 1 1 26  ? ? ? 
PRD_000846 O5   O5   O 0 1 N N N 15.623 -7.095  14.962 -6.187  0.023  -3.442 THR 4  OG1  polymer 1 1 27  ? ? ? 
PRD_000846 C15  C15  C 0 1 N N N 14.663 -8.751  13.470 -3.958  -0.159 -2.526 THR 4  CG2  polymer 1 1 28  ? ? ? 
PRD_000846 N8   N8   N 0 1 N N N 16.218 -4.714  12.303 -5.996  0.073  -0.760 LYS 5  N    polymer 1 1 29  ? ? ? 
PRD_000846 C16  C16  C 0 1 N N S 16.642 -3.313  12.405 -6.415  -0.374 0.582  LYS 5  CA   polymer 1 1 30  ? ? ? 
PRD_000846 C17  C17  C 0 1 N N N 15.870 -2.512  13.454 -6.358  -1.877 0.656  LYS 5  C    polymer 1 1 31  ? ? ? 
PRD_000846 O6   O6   O 0 1 N N N 15.501 -1.354  13.240 -6.830  -2.558 -0.230 LYS 5  O    polymer 1 1 32  ? ? ? 
PRD_000846 C18  C18  C 0 1 N N N 16.633 -2.646  11.026 -7.845  0.095  0.852  LYS 5  CB   polymer 1 1 33  ? ? ? 
PRD_000846 C19  C19  C 0 1 N N N 17.766 -3.177  10.174 -8.196  -0.156 2.320  LYS 5  CG   polymer 1 1 34  ? ? ? 
PRD_000846 C20  C20  C 0 1 N N N 17.618 -2.802  8.719  -9.579  0.425  2.621  LYS 5  CD   polymer 1 1 35  ? ? ? 
PRD_000846 C21  C21  C 0 1 N N N 18.803 -3.353  7.939  -9.929  0.174  4.089  LYS 5  CE   polymer 1 1 36  ? ? ? 
PRD_000846 N9   N9   N 1 1 N N N 18.717 -2.985  6.501  -11.257 0.732  4.378  LYS 5  NZ   polymer 1 1 37  ? ? ? 
PRD_000846 N10  N10  N 0 1 N N N 15.644 -3.152  14.603 -5.764  -2.460 1.739  SER 6  N    polymer 1 1 38  ? ? ? 
PRD_000846 C22  C22  C 0 1 N N S 14.917 -2.551  15.726 -5.811  -3.937 1.789  SER 6  CA   polymer 1 1 39  ? ? ? 
PRD_000846 C23  C23  C 0 1 N N N 15.859 -1.950  16.766 -4.549  -4.487 1.176  SER 6  C    polymer 1 1 40  ? ? ? 
PRD_000846 O7   O7   O 0 1 N N N 17.029 -2.320  16.817 -4.006  -3.914 0.255  SER 6  O    polymer 1 1 41  ? ? ? 
PRD_000846 C24  C24  C 0 1 N N N 13.996 -3.589  16.378 -7.024  -4.438 1.003  SER 6  CB   polymer 1 1 42  ? ? ? 
PRD_000846 O8   O8   O 0 1 N N N 14.677 -4.808  16.624 -8.216  -3.881 1.561  SER 6  OG   polymer 1 1 43  ? ? ? 
PRD_000846 O9   O9   O 0 1 N N N 16.219 -4.826  18.975 0.850   -5.402 1.114  PLW 7  O    polymer 1 1 44  ? ? ? 
PRD_000846 C25  C25  C 0 1 N N N 17.270 -4.233  19.191 1.053   -6.488 0.613  PLW 7  C    polymer 1 1 45  ? ? ? 
PRD_000846 C26  C26  C 0 1 N N S 17.338 -3.233  20.327 -0.048  -7.513 0.565  PLW 7  C1   polymer 1 1 46  ? ? ? 
PRD_000846 C27  C27  C 0 1 N N N 17.717 -3.919  21.635 -0.996  -7.184 -0.590 PLW 7  C2   polymer 1 1 47  ? ? ? 
PRD_000846 N11  N11  N 0 1 Y N N 15.995 -2.625  20.454 -0.796  -7.512 1.823  PLW 7  N3   polymer 1 1 48  ? ? ? 
PRD_000846 C28  C28  C 0 1 Y N N 15.412 -1.596  19.861 -2.001  -6.937 2.033  PLW 7  C4   polymer 1 1 49  ? ? ? 
PRD_000846 C29  C29  C 0 1 Y N N 14.111 -1.458  20.328 -2.328  -7.201 3.317  PLW 7  C3   polymer 1 1 50  ? ? ? 
PRD_000846 N12  N12  N 0 1 Y N N 13.918 -2.455  21.232 -1.321  -7.914 3.829  PLW 7  N2   polymer 1 1 51  ? ? ? 
PRD_000846 N13  N13  N 0 1 Y N N 15.097 -3.224  21.342 -0.420  -8.071 2.923  PLW 7  N1   polymer 1 1 52  ? ? ? 
PRD_000846 C30  C30  C 0 1 N N S 15.891 -0.633  18.846 -2.818  -6.167 1.027  PLW 7  CA   polymer 1 1 53  ? ? ? 
PRD_000846 N14  N14  N 0 1 N N N 15.323 -1.006  17.555 -4.032  -5.643 1.679  PLW 7  N    polymer 1 1 54  ? ? ? 
PRD_000846 C31  C31  C 0 1 N N S 15.532 0.790   19.269 -1.988  -5.003 0.481  PLW 7  C6   polymer 1 1 55  ? ? ? 
PRD_000846 C32  C32  C 0 1 N N N 16.125 1.091   20.640 -0.562  -5.092 1.027  PLW 7  C7   polymer 1 1 56  ? ? ? 
PRD_000846 C33  C33  C 0 1 N N N 16.017 1.819   18.257 -1.955  -5.073 -1.047 PLW 7  C8   polymer 1 1 57  ? ? ? 
PRD_000846 C34  C34  C 0 1 N N N 17.418 1.476   17.802 -3.384  -5.175 -1.584 PLW 7  C9   polymer 1 1 58  ? ? ? 
PRD_000846 N15  N15  N 0 1 N N N 18.356 -4.438  18.416 2.263   -6.780 0.101  PRO 8  N    polymer 1 1 59  ? ? ? 
PRD_000846 C35  C35  C 0 1 N N S 18.397 -5.476  17.376 3.386   -5.847 -0.052 PRO 8  CA   polymer 1 1 60  ? ? ? 
PRD_000846 C36  C36  C 0 1 N N N 18.224 -6.912  17.877 3.222   -5.062 -1.326 PRO 8  C    polymer 1 1 61  ? ? ? 
PRD_000846 O10  O10  O 0 1 N N N 18.724 -7.262  18.953 2.477   -5.462 -2.195 PRO 8  O    polymer 1 1 62  ? ? ? 
PRD_000846 C37  C37  C 0 1 N N N 19.748 -5.319  16.669 4.670   -6.693 -0.141 PRO 8  CB   polymer 1 1 63  ? ? ? 
PRD_000846 C38  C38  C 0 1 N N N 20.574 -4.497  17.604 4.205   -8.101 -0.544 PRO 8  CG   polymer 1 1 64  ? ? ? 
PRD_000846 C39  C39  C 0 1 N N N 19.615 -3.694  18.439 2.677   -8.099 -0.393 PRO 8  CD   polymer 1 1 65  ? ? ? 
PRD_000846 N16  N16  N 0 1 N N N 17.497 -7.714  17.104 3.914   -3.900 -1.500 ILE 9  N    polymer 1 1 66  ? ? ? 
PRD_000846 C40  C40  C 0 1 N N S 17.346 -9.141  17.355 3.743   -3.251 -2.817 ILE 9  CA   polymer 1 1 67  ? ? ? 
PRD_000846 C41  C41  C 0 1 N N N 18.185 -9.888  16.330 3.617   -1.761 -2.626 ILE 9  C    polymer 1 1 68  ? ? ? 
PRD_000846 O11  O11  O 0 1 N N N 17.861 -9.908  15.132 3.860   -1.252 -1.553 ILE 9  O    polymer 1 1 69  ? ? ? 
PRD_000846 C42  C42  C 0 1 N N S 15.878 -9.604  17.268 2.479   -3.788 -3.491 ILE 9  CB   polymer 1 1 70  ? ? ? 
PRD_000846 C43  C43  C 0 1 N N N 14.993 -8.758  18.191 2.234   -3.028 -4.796 ILE 9  CG1  polymer 1 1 71  ? ? ? 
PRD_000846 C44  C44  C 0 1 N N N 15.776 -11.086 17.606 1.282   -3.596 -2.557 ILE 9  CG2  polymer 1 1 72  ? ? ? 
PRD_000846 C45  C45  C 0 1 N N N 13.535 -8.735  17.788 1.261   -3.819 -5.673 ILE 9  CD1  polymer 1 1 73  ? ? ? 
PRD_000846 N17  N17  N 0 1 N N N 19.260 -10.506 16.815 3.225   -0.998 -3.686 CYS 10 N    polymer 1 1 74  ? ? ? 
PRD_000846 C46  C46  C 0 1 N N R 20.293 -11.073 15.948 3.126   0.457  -3.460 CYS 10 CA   polymer 1 1 75  ? ? ? 
PRD_000846 C47  C47  C 0 1 N N N 20.307 -12.599 15.957 3.002   0.733  -1.984 CYS 10 C    polymer 1 1 76  ? ? ? 
PRD_000846 O12  O12  O 0 1 N N N 19.817 -13.233 16.898 1.927   1.039  -1.513 CYS 10 O    polymer 1 1 77  ? ? ? 
PRD_000846 C48  C48  C 0 1 N N N 21.664 -10.516 16.338 1.886   0.981  -4.186 CYS 10 CB   polymer 1 1 78  ? ? ? 
PRD_000846 S2   S2   S 0 1 N N N 21.762 -8.712  16.292 1.895   2.797  -4.157 CYS 10 SG   polymer 1 1 79  ? ? ? 
PRD_000846 N18  N18  N 0 1 N N N 20.873 -13.174 14.897 4.085   0.639  -1.188 PHE 11 N    polymer 1 1 80  ? ? ? 
PRD_000846 C49  C49  C 0 1 N N S 20.878 -14.622 14.684 3.965   0.910  0.247  PHE 11 CA   polymer 1 1 81  ? ? ? 
PRD_000846 C50  C50  C 0 1 N N N 22.265 -15.132 14.295 5.337   0.932  0.871  PHE 11 C    polymer 1 1 82  ? ? ? 
PRD_000846 O13  O13  O 0 1 N N N 22.985 -14.485 13.532 6.249   0.324  0.352  PHE 11 O    polymer 1 1 83  ? ? ? 
PRD_000846 C51  C51  C 0 1 N N N 19.857 -15.000 13.605 3.124   -0.186 0.905  PHE 11 CB   polymer 1 1 84  ? ? ? 
PRD_000846 C52  C52  C 0 1 Y N N 18.466 -14.497 13.883 1.674   0.010  0.545  PHE 11 CG   polymer 1 1 85  ? ? ? 
PRD_000846 C53  C53  C 0 1 Y N N 17.604 -15.211 14.711 1.179   -0.505 -0.639 PHE 11 CD1  polymer 1 1 86  ? ? ? 
PRD_000846 C54  C54  C 0 1 Y N N 18.017 -13.305 13.316 0.836   0.699  1.402  PHE 11 CD2  polymer 1 1 87  ? ? ? 
PRD_000846 C55  C55  C 0 1 Y N N 16.321 -14.747 14.967 -0.151  -0.325 -0.969 PHE 11 CE1  polymer 1 1 88  ? ? ? 
PRD_000846 C56  C56  C 0 1 Y N N 16.736 -12.835 13.571 -0.494  0.879  1.072  PHE 11 CE2  polymer 1 1 89  ? ? ? 
PRD_000846 C57  C57  C 0 1 Y N N 15.888 -13.558 14.397 -0.987  0.369  -0.114 PHE 11 CZ   polymer 1 1 90  ? ? ? 
PRD_000846 N19  N19  N 0 1 N N N ?      ?       ?      5.550   1.628  2.004  PRO 12 N    polymer 1 1 91  ? ? ? 
PRD_000846 C58  C58  C 0 1 N N S ?      ?       ?      6.804   1.653  2.772  PRO 12 CA   polymer 1 1 92  ? ? ? 
PRD_000846 C59  C59  C 0 1 N N N ?      ?       ?      7.915   2.214  1.922  PRO 12 C    polymer 1 1 93  ? ? ? 
PRD_000846 O14  O14  O 0 1 N N N ?      ?       ?      7.671   2.649  0.816  PRO 12 O    polymer 1 1 94  ? ? ? 
PRD_000846 C60  C60  C 0 1 N N N ?      ?       ?      6.573   2.559  3.999  PRO 12 CB   polymer 1 1 95  ? ? ? 
PRD_000846 C61  C61  C 0 1 N N N ?      ?       ?      5.030   2.542  4.158  PRO 12 CG   polymer 1 1 96  ? ? ? 
PRD_000846 C62  C62  C 0 1 N N N ?      ?       ?      4.568   2.497  2.677  PRO 12 CD   polymer 1 1 97  ? ? ? 
PRD_000846 N20  N20  N 0 1 N N N ?      ?       ?      9.178   2.234  2.391  ASP 13 N    polymer 1 1 98  ? ? ? 
PRD_000846 C63  C63  C 0 1 N N S ?      ?       ?      10.239  2.878  1.612  ASP 13 CA   polymer 1 1 99  ? ? ? 
PRD_000846 C64  C64  C 0 1 N N N ?      ?       ?      10.338  4.330  2.004  ASP 13 C    polymer 1 1 100 ? ? ? 
PRD_000846 O15  O15  O 0 1 N N N ?      ?       ?      9.543   4.802  2.781  ASP 13 O    polymer 1 1 101 ? ? ? 
PRD_000846 C65  C65  C 0 1 N N N ?      ?       ?      11.572  2.182  1.892  ASP 13 CB   polymer 1 1 102 ? ? ? 
PRD_000846 C66  C66  C 0 1 N N N ?      ?       ?      11.553  0.800  1.291  ASP 13 CG   polymer 1 1 103 ? ? ? 
PRD_000846 O16  O16  O 0 1 N N N ?      ?       ?      10.573  0.412  0.699  ASP 13 OD1  polymer 1 1 104 ? ? ? 
PRD_000846 O17  O17  O 0 1 N N N ?      ?       ?      12.624  0.000  1.412  ASP 13 OD2  polymer 1 1 105 ? ? ? 
PRD_000846 O18  O18  O 0 1 N Y N ?      ?       ?      11.310  5.099  1.489  ASP 13 OXT  polymer 1 1 106 ? ? ? 
PRD_000846 H1   H1   H 0 1 N N N ?      ?       ?      -3.569  10.675 -2.947 GLY 1  H    polymer 1 1 107 ? ? ? 
PRD_000846 H2   H2   H 0 1 N Y N ?      ?       ?      -4.587  11.745 -2.182 GLY 1  H2   polymer 1 1 108 ? ? ? 
PRD_000846 H3   H3   H 0 1 N N N ?      ?       ?      -4.811  10.255 -0.307 GLY 1  HA2  polymer 1 1 109 ? ? ? 
PRD_000846 H4   H4   H 0 1 N N N ?      ?       ?      -5.372  9.500  -1.818 GLY 1  HA3  polymer 1 1 110 ? ? ? 
PRD_000846 H5   H5   H 0 1 N N N 24.071 -11.944 11.337 -4.655  7.604  -0.003 ARG 2  H    polymer 1 1 111 ? ? ? 
PRD_000846 H6   H6   H 0 1 N N N 22.217 -10.033 9.952  -1.832  6.966  -0.248 ARG 2  HA   polymer 1 1 112 ? ? ? 
PRD_000846 H7   H7   H 0 1 N N N 20.371 -11.356 9.134  -4.245  5.406  0.766  ARG 2  HB2  polymer 1 1 113 ? ? ? 
PRD_000846 H8   H8   H 0 1 N N N 21.937 -12.123 8.700  -2.587  4.758  0.760  ARG 2  HB3  polymer 1 1 114 ? ? ? 
PRD_000846 H9   H9   H 0 1 N N N 21.584 -13.945 10.078 -1.859  6.743  2.116  ARG 2  HG2  polymer 1 1 115 ? ? ? 
PRD_000846 H10  H10  H 0 1 N N N 20.447 -13.057 11.148 -3.558  7.265  2.203  ARG 2  HG3  polymer 1 1 116 ? ? ? 
PRD_000846 H11  H11  H 0 1 N N N 19.005 -12.932 8.899  -4.161  5.122  3.294  ARG 2  HD2  polymer 1 1 117 ? ? ? 
PRD_000846 H12  H12  H 0 1 N N N 19.966 -14.394 8.493  -2.461  4.600  3.208  ARG 2  HD3  polymer 1 1 118 ? ? ? 
PRD_000846 H13  H13  H 0 1 N N N 19.095 -15.039 10.945 -2.560  7.094  4.529  ARG 2  HE   polymer 1 1 119 ? ? ? 
PRD_000846 H14  H14  H 0 0 N N N 15.821 -14.332 8.727  -3.557  3.778  4.943  ARG 2  HH11 polymer 1 1 120 ? ? ? 
PRD_000846 H15  H15  H 0 0 N N N 17.329 -13.622 8.255  -3.470  3.786  6.621  ARG 2  HH12 polymer 1 1 121 ? ? ? 
PRD_000846 H16  H16  H 0 0 N N N 15.704 -15.654 10.581 -2.444  7.089  6.864  ARG 2  HH21 polymer 1 1 122 ? ? ? 
PRD_000846 H17  H17  H 0 0 N N N 17.120 -15.958 11.531 -2.825  5.702  7.732  ARG 2  HH22 polymer 1 1 123 ? ? ? 
PRD_000846 H18  H18  H 0 1 N N N 20.953 -8.693  10.962 -1.674  4.303  -1.025 CYS 3  H    polymer 1 1 124 ? ? ? 
PRD_000846 H19  H19  H 0 1 N N N 19.520 -9.561  13.445 -2.107  4.642  -3.877 CYS 3  HA   polymer 1 1 125 ? ? ? 
PRD_000846 H20  H20  H 0 1 N N N 20.908 -6.889  12.970 -0.281  3.222  -2.261 CYS 3  HB2  polymer 1 1 126 ? ? ? 
PRD_000846 H21  H21  H 0 1 N N N 20.021 -7.403  14.445 -1.260  1.965  -3.055 CYS 3  HB3  polymer 1 1 127 ? ? ? 
PRD_000846 H22  H22  H 0 1 N N N 17.495 -8.626  13.758 -3.782  3.022  -1.175 THR 4  H    polymer 1 1 128 ? ? ? 
PRD_000846 H23  H23  H 0 1 N N N 16.113 -7.238  11.633 -6.090  2.546  -2.681 THR 4  HA   polymer 1 1 129 ? ? ? 
PRD_000846 H24  H24  H 0 1 N N N 14.439 -6.627  13.323 -4.588  1.141  -4.124 THR 4  HB   polymer 1 1 130 ? ? ? 
PRD_000846 H25  H25  H 0 1 N N N 14.882 -7.234  15.540 -6.646  -0.272 -2.644 THR 4  HG1  polymer 1 1 131 ? ? ? 
PRD_000846 H26  H26  H 0 0 N N N 13.805 -8.872  14.148 -4.391  -0.610 -1.633 THR 4  HG21 polymer 1 1 132 ? ? ? 
PRD_000846 H27  H27  H 0 0 N N N 14.336 -8.915  12.433 -3.670  -0.944 -3.226 THR 4  HG22 polymer 1 1 133 ? ? ? 
PRD_000846 H28  H28  H 0 0 N N N 15.442 -9.483  13.730 -3.078  0.422  -2.250 THR 4  HG23 polymer 1 1 134 ? ? ? 
PRD_000846 H29  H29  H 0 1 N N N 15.388 -4.944  11.795 -5.905  -0.548 -1.499 LYS 5  H    polymer 1 1 135 ? ? ? 
PRD_000846 H30  H30  H 0 1 N N N 17.691 -3.320  12.735 -5.746  0.051  1.331  LYS 5  HA   polymer 1 1 136 ? ? ? 
PRD_000846 H31  H31  H 0 1 N N N 15.675 -2.857  10.528 -7.925  1.160  0.637  LYS 5  HB2  polymer 1 1 137 ? ? ? 
PRD_000846 H32  H32  H 0 1 N N N 16.751 -1.559  11.149 -8.535  -0.458 0.214  LYS 5  HB3  polymer 1 1 138 ? ? ? 
PRD_000846 H33  H33  H 0 1 N N N 18.714 -2.765  10.550 -8.203  -1.229 2.514  LYS 5  HG2  polymer 1 1 139 ? ? ? 
PRD_000846 H34  H34  H 0 1 N N N 17.785 -4.274  10.256 -7.453  0.323  2.958  LYS 5  HG3  polymer 1 1 140 ? ? ? 
PRD_000846 H35  H35  H 0 1 N N N 16.685 -3.229  8.322  -9.572  1.497  2.428  LYS 5  HD2  polymer 1 1 141 ? ? ? 
PRD_000846 H36  H36  H 0 1 N N N 17.591 -1.707  8.622  -10.321 -0.055 1.983  LYS 5  HD3  polymer 1 1 142 ? ? ? 
PRD_000846 H37  H37  H 0 1 N N N 19.732 -2.942  8.360  -9.936  -0.899 4.283  LYS 5  HE2  polymer 1 1 143 ? ? ? 
PRD_000846 H38  H38  H 0 1 N N N 18.814 -4.449  8.029  -9.186  0.653  4.727  LYS 5  HE3  polymer 1 1 144 ? ? ? 
PRD_000846 H39  H39  H 0 1 N N N 19.506 -3.359  6.013  -11.250 1.725  4.199  LYS 5  HZ1  polymer 1 1 145 ? ? ? 
PRD_000846 H40  H40  H 0 1 N N N 17.876 -3.360  6.111  -11.944 0.288  3.788  LYS 5  HZ2  polymer 1 1 146 ? ? ? 
PRD_000846 H41  H41  H 0 1 N N N 18.711 -1.989  6.412  -11.488 0.566  5.346  LYS 5  HZ3  polymer 1 1 147 ? ? ? 
PRD_000846 H42  H42  H 0 1 N N N 15.987 -4.086  14.703 -5.336  -1.936 2.434  SER 6  H    polymer 1 1 148 ? ? ? 
PRD_000846 H43  H43  H 0 1 N N N 14.284 -1.739  15.338 -5.885  -4.264 2.826  SER 6  HA   polymer 1 1 149 ? ? ? 
PRD_000846 H44  H44  H 0 1 N N N 13.625 -3.188  17.333 -6.933  -4.132 -0.039 SER 6  HB2  polymer 1 1 150 ? ? ? 
PRD_000846 H45  H45  H 0 1 N N N 13.146 -3.784  15.707 -7.070  -5.525 1.060  SER 6  HB3  polymer 1 1 151 ? ? ? 
PRD_000846 H46  H46  H 0 1 N N N 15.173 -4.737  17.431 -9.026  -4.156 1.111  SER 6  HG   polymer 1 1 152 ? ? ? 
PRD_000846 H47  H47  H 0 1 N N N 18.082 -2.458  20.091 0.385   -8.500 0.403  PLW 7  H1   polymer 1 1 153 ? ? ? 
PRD_000846 H48  H48  H 0 0 N N N 17.759 -3.173  22.442 -0.440  -6.692 -1.388 PLW 7  H21C polymer 1 1 154 ? ? ? 
PRD_000846 H49  H49  H 0 0 N N N 16.964 -4.682  21.880 -1.439  -8.104 -0.970 PLW 7  H22C polymer 1 1 155 ? ? ? 
PRD_000846 H50  H50  H 0 0 N N N 18.701 -4.398  21.526 -1.785  -6.521 -0.234 PLW 7  H23C polymer 1 1 156 ? ? ? 
PRD_000846 H51  H51  H 0 1 N N N 13.394 -0.707  20.031 -3.229  -6.896 3.829  PLW 7  H3   polymer 1 1 157 ? ? ? 
PRD_000846 H52  H52  H 0 1 N N N 16.987 -0.703  18.786 -3.101  -6.827 0.208  PLW 7  HA   polymer 1 1 158 ? ? ? 
PRD_000846 H53  H53  H 0 0 N N N 14.497 -0.537  17.244 -4.443  -6.099 2.430  PLW 7  H2   polymer 1 1 159 ? ? ? 
PRD_000846 H54  H54  H 0 1 N N N 14.437 0.864   19.341 -2.438  -4.060 0.791  PLW 7  H6   polymer 1 1 160 ? ? ? 
PRD_000846 H55  H55  H 0 0 N N N 15.862 2.117   20.937 -0.294  -6.138 1.175  PLW 7  H71C polymer 1 1 161 ? ? ? 
PRD_000846 H56  H56  H 0 0 N N N 15.722 0.381   21.378 0.128   -4.637 0.317  PLW 7  H72C polymer 1 1 162 ? ? ? 
PRD_000846 H57  H57  H 0 0 N N N 17.220 0.992   20.596 -0.504  -4.564 1.979  PLW 7  H73C polymer 1 1 163 ? ? ? 
PRD_000846 H58  H58  H 0 0 N N N 15.342 1.822   17.388 -1.481  -4.175 -1.442 PLW 7  H81C polymer 1 1 164 ? ? ? 
PRD_000846 H59  H59  H 0 0 N N N 16.019 2.815   18.723 -1.387  -5.950 -1.358 PLW 7  H82C polymer 1 1 165 ? ? ? 
PRD_000846 H60  H60  H 0 0 N N N 17.760 2.224   17.072 -3.998  -5.736 -0.880 PLW 7  H91C polymer 1 1 166 ? ? ? 
PRD_000846 H61  H61  H 0 0 N N N 18.095 1.474   18.669 -3.797  -4.174 -1.709 PLW 7  H92C polymer 1 1 167 ? ? ? 
PRD_000846 H62  H62  H 0 0 N N N 17.418 0.480   17.334 -3.375  -5.687 -2.546 PLW 7  H93C polymer 1 1 168 ? ? ? 
PRD_000846 H63  H63  H 0 1 N N N 17.603 -5.274  16.642 3.445   -5.191 0.806  PRO 8  HA   polymer 1 1 169 ? ? ? 
PRD_000846 H64  H64  H 0 1 N N N 20.214 -6.301  16.501 5.339   -6.285 -0.899 PRO 8  HB2  polymer 1 1 170 ? ? ? 
PRD_000846 H65  H65  H 0 1 N N N 19.624 -4.803  15.706 5.169   -6.723 0.828  PRO 8  HB3  polymer 1 1 171 ? ? ? 
PRD_000846 H66  H66  H 0 1 N N N 21.181 -5.151  18.248 4.480   -8.305 -1.579 PRO 8  HG2  polymer 1 1 172 ? ? ? 
PRD_000846 H67  H67  H 0 1 N N N 21.235 -3.826  17.036 4.647   -8.846 0.116  PRO 8  HG3  polymer 1 1 173 ? ? ? 
PRD_000846 H68  H68  H 0 1 N N N 19.477 -2.692  18.008 2.378   -8.869 0.319  PRO 8  HD2  polymer 1 1 174 ? ? ? 
PRD_000846 H69  H69  H 0 1 N N N 19.988 -3.602  19.470 2.212   -8.293 -1.359 PRO 8  HD3  polymer 1 1 175 ? ? ? 
PRD_000846 H70  H70  H 0 1 N N N 17.032 -7.318  16.312 4.479   -3.525 -0.807 ILE 9  H    polymer 1 1 176 ? ? ? 
PRD_000846 H71  H71  H 0 1 N N N 17.725 -9.379  18.360 4.609   -3.465 -3.444 ILE 9  HA   polymer 1 1 177 ? ? ? 
PRD_000846 H72  H72  H 0 1 N N N 15.534 -9.460  16.233 2.605   -4.849 -3.707 ILE 9  HB   polymer 1 1 178 ? ? ? 
PRD_000846 H73  H73  H 0 0 N N N 15.065 -9.167  19.210 1.809   -2.050 -4.573 ILE 9  HG12 polymer 1 1 179 ? ? ? 
PRD_000846 H74  H74  H 0 0 N N N 15.371 -7.725  18.183 3.179   -2.902 -5.326 ILE 9  HG13 polymer 1 1 180 ? ? ? 
PRD_000846 H75  H75  H 0 0 N N N 14.726 -11.406 17.541 0.368   -3.891 -3.072 ILE 9  HG21 polymer 1 1 181 ? ? ? 
PRD_000846 H76  H76  H 0 0 N N N 16.381 -11.667 16.894 1.413   -4.212 -1.668 ILE 9  HG22 polymer 1 1 182 ? ? ? 
PRD_000846 H77  H77  H 0 0 N N N 16.148 -11.256 18.627 1.213   -2.547 -2.267 ILE 9  HG23 polymer 1 1 183 ? ? ? 
PRD_000846 H78  H78  H 0 0 N N N 12.968 -8.111  18.495 1.087   -3.278 -6.602 ILE 9  HD11 polymer 1 1 184 ? ? ? 
PRD_000846 H79  H79  H 0 0 N N N 13.441 -8.318  16.774 1.686   -4.798 -5.896 ILE 9  HD12 polymer 1 1 185 ? ? ? 
PRD_000846 H80  H80  H 0 0 N N N 13.135 -9.760  17.801 0.317   -3.946 -5.143 ILE 9  HD13 polymer 1 1 186 ? ? ? 
PRD_000846 H81  H81  H 0 1 N N N 19.365 -10.585 17.806 3.021   -1.393 -4.548 CYS 10 H    polymer 1 1 187 ? ? ? 
PRD_000846 H82  H82  H 0 1 N N N 20.090 -10.752 14.916 4.015   0.950  -3.853 CYS 10 HA   polymer 1 1 188 ? ? ? 
PRD_000846 H83  H83  H 0 1 N N N 21.895 -10.849 17.360 1.895   0.634  -5.220 CYS 10 HB2  polymer 1 1 189 ? ? ? 
PRD_000846 H84  H84  H 0 1 N N N 22.413 -10.921 15.642 0.989   0.614  -3.687 CYS 10 HB3  polymer 1 1 190 ? ? ? 
PRD_000846 H85  H85  H 0 1 N N N 21.314 -12.590 14.216 4.944   0.392  -1.564 PHE 11 H    polymer 1 1 191 ? ? ? 
PRD_000846 H86  H86  H 0 1 N N N 20.583 -15.120 15.620 3.483   1.876  0.395  PHE 11 HA   polymer 1 1 192 ? ? ? 
PRD_000846 H87  H87  H 0 1 N N N 20.193 -14.578 12.646 3.457   -1.162 0.550  PHE 11 HB2  polymer 1 1 193 ? ? ? 
PRD_000846 H88  H88  H 0 1 N N N 19.821 -16.097 13.531 3.240   -0.134 1.987  PHE 11 HB3  polymer 1 1 194 ? ? ? 
PRD_000846 H89  H89  H 0 1 N N N 17.937 -16.136 15.159 1.833   -1.047 -1.307 PHE 11 HD1  polymer 1 1 195 ? ? ? 
PRD_000846 H90  H90  H 0 1 N N N 18.674 -12.741 12.671 1.221   1.097  2.329  PHE 11 HD2  polymer 1 1 196 ? ? ? 
PRD_000846 H91  H91  H 0 1 N N N 15.660 -15.311 15.609 -0.537  -0.726 -1.894 PHE 11 HE1  polymer 1 1 197 ? ? ? 
PRD_000846 H92  H92  H 0 1 N N N 16.401 -11.909 13.128 -1.148  1.417  1.742  PHE 11 HE2  polymer 1 1 198 ? ? ? 
PRD_000846 H93  H93  H 0 1 N N N 14.890 -13.196 14.597 -2.026  0.510  -0.372 PHE 11 HZ   polymer 1 1 199 ? ? ? 
PRD_000846 H94  H94  H 0 1 N N N ?      ?       ?      7.060   0.644  3.096  PRO 12 HA   polymer 1 1 200 ? ? ? 
PRD_000846 H95  H95  H 0 1 N N N ?      ?       ?      7.056   2.142  4.883  PRO 12 HB2  polymer 1 1 201 ? ? ? 
PRD_000846 H96  H96  H 0 1 N N N ?      ?       ?      6.930   3.570  3.805  PRO 12 HB3  polymer 1 1 202 ? ? ? 
PRD_000846 H97  H97  H 0 1 N N N ?      ?       ?      4.702   1.655  4.700  PRO 12 HG2  polymer 1 1 203 ? ? ? 
PRD_000846 H98  H98  H 0 1 N N N ?      ?       ?      4.677   3.450  4.648  PRO 12 HG3  polymer 1 1 204 ? ? ? 
PRD_000846 H99  H99  H 0 1 N N N ?      ?       ?      4.584   3.496  2.242  PRO 12 HD2  polymer 1 1 205 ? ? ? 
PRD_000846 H100 H100 H 0 1 N N N ?      ?       ?      3.569   2.067  2.605  PRO 12 HD3  polymer 1 1 206 ? ? ? 
PRD_000846 H101 H101 H 0 1 N N N ?      ?       ?      9.385   1.821  3.244  ASP 13 H    polymer 1 1 207 ? ? ? 
PRD_000846 H102 H102 H 0 1 N N N ?      ?       ?      10.006  2.804  0.550  ASP 13 HA   polymer 1 1 208 ? ? ? 
PRD_000846 H103 H103 H 0 1 N N N ?      ?       ?      12.383  2.759  1.449  ASP 13 HB2  polymer 1 1 209 ? ? ? 
PRD_000846 H104 H104 H 0 1 N N N ?      ?       ?      11.724  2.107  2.968  ASP 13 HB3  polymer 1 1 210 ? ? ? 
PRD_000846 H105 H105 H 0 1 N N N ?      ?       ?      12.565  -0.877 1.010  ASP 13 HD2  polymer 1 1 211 ? ? ? 
PRD_000846 H106 H106 H 0 1 N Y N ?      ?       ?      11.380  6.003  1.825  ASP 13 HXT  polymer 1 1 212 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_000846 N1  C1   SING N N 1   
PRD_000846 N1  H1   SING N N 2   
PRD_000846 N1  H2   SING N N 3   
PRD_000846 C1  C2   SING N N 4   
PRD_000846 C1  H3   SING N N 5   
PRD_000846 C1  H4   SING N N 6   
PRD_000846 C2  O1   DOUB N N 7   
PRD_000846 N2  C3   SING N N 8   
PRD_000846 N2  H5   SING N N 9   
PRD_000846 C3  C4   SING N N 10  
PRD_000846 C3  C5   SING N N 11  
PRD_000846 C3  H6   SING N N 12  
PRD_000846 C4  O2   DOUB N N 13  
PRD_000846 C5  C6   SING N N 14  
PRD_000846 C5  H7   SING N N 15  
PRD_000846 C5  H8   SING N N 16  
PRD_000846 C6  C7   SING N N 17  
PRD_000846 C6  H9   SING N N 18  
PRD_000846 C6  H10  SING N N 19  
PRD_000846 C7  N3   SING N N 20  
PRD_000846 C7  H11  SING N N 21  
PRD_000846 C7  H12  SING N N 22  
PRD_000846 N3  C8   SING N N 23  
PRD_000846 N3  H13  SING N N 24  
PRD_000846 C8  N4   SING N N 25  
PRD_000846 C8  N5   DOUB N N 26  
PRD_000846 N4  H14  SING N N 27  
PRD_000846 N4  H15  SING N N 28  
PRD_000846 N5  H16  SING N N 29  
PRD_000846 N5  H17  SING N N 30  
PRD_000846 N6  C9   SING N N 31  
PRD_000846 N6  H18  SING N N 32  
PRD_000846 C9  C10  SING N N 33  
PRD_000846 C9  C11  SING N N 34  
PRD_000846 C9  H19  SING N N 35  
PRD_000846 C10 O3   DOUB N N 36  
PRD_000846 C11 S1   SING N N 37  
PRD_000846 C11 H20  SING N N 38  
PRD_000846 C11 H21  SING N N 39  
PRD_000846 N7  C12  SING N N 40  
PRD_000846 N7  H22  SING N N 41  
PRD_000846 C12 C13  SING N N 42  
PRD_000846 C12 C14  SING N N 43  
PRD_000846 C12 H23  SING N N 44  
PRD_000846 C13 O4   DOUB N N 45  
PRD_000846 C14 O5   SING N N 46  
PRD_000846 C14 C15  SING N N 47  
PRD_000846 C14 H24  SING N N 48  
PRD_000846 O5  H25  SING N N 49  
PRD_000846 C15 H26  SING N N 50  
PRD_000846 C15 H27  SING N N 51  
PRD_000846 C15 H28  SING N N 52  
PRD_000846 N8  C16  SING N N 53  
PRD_000846 N8  H29  SING N N 54  
PRD_000846 C16 C17  SING N N 55  
PRD_000846 C16 C18  SING N N 56  
PRD_000846 C16 H30  SING N N 57  
PRD_000846 C17 O6   DOUB N N 58  
PRD_000846 C18 C19  SING N N 59  
PRD_000846 C18 H31  SING N N 60  
PRD_000846 C18 H32  SING N N 61  
PRD_000846 C19 C20  SING N N 62  
PRD_000846 C19 H33  SING N N 63  
PRD_000846 C19 H34  SING N N 64  
PRD_000846 C20 C21  SING N N 65  
PRD_000846 C20 H35  SING N N 66  
PRD_000846 C20 H36  SING N N 67  
PRD_000846 C21 N9   SING N N 68  
PRD_000846 C21 H37  SING N N 69  
PRD_000846 C21 H38  SING N N 70  
PRD_000846 N9  H39  SING N N 71  
PRD_000846 N9  H40  SING N N 72  
PRD_000846 N9  H41  SING N N 73  
PRD_000846 N10 C22  SING N N 74  
PRD_000846 N10 H42  SING N N 75  
PRD_000846 C22 C23  SING N N 76  
PRD_000846 C22 C24  SING N N 77  
PRD_000846 C22 H43  SING N N 78  
PRD_000846 C23 O7   DOUB N N 79  
PRD_000846 C24 O8   SING N N 80  
PRD_000846 C24 H44  SING N N 81  
PRD_000846 C24 H45  SING N N 82  
PRD_000846 O8  H46  SING N N 83  
PRD_000846 O9  C25  DOUB N N 84  
PRD_000846 C25 C26  SING N N 85  
PRD_000846 C26 C27  SING N N 86  
PRD_000846 C26 N11  SING N N 87  
PRD_000846 N11 C28  SING Y N 88  
PRD_000846 N11 N13  SING Y N 89  
PRD_000846 C28 C29  DOUB Y N 90  
PRD_000846 C28 C30  SING N N 91  
PRD_000846 C29 N12  SING Y N 92  
PRD_000846 N12 N13  DOUB Y N 93  
PRD_000846 C30 N14  SING N N 94  
PRD_000846 C30 C31  SING N N 95  
PRD_000846 C31 C32  SING N N 96  
PRD_000846 C31 C33  SING N N 97  
PRD_000846 C33 C34  SING N N 98  
PRD_000846 C26 H47  SING N N 99  
PRD_000846 C27 H48  SING N N 100 
PRD_000846 C27 H49  SING N N 101 
PRD_000846 C27 H50  SING N N 102 
PRD_000846 C29 H51  SING N N 103 
PRD_000846 C30 H52  SING N N 104 
PRD_000846 N14 H53  SING N N 105 
PRD_000846 C31 H54  SING N N 106 
PRD_000846 C32 H55  SING N N 107 
PRD_000846 C32 H56  SING N N 108 
PRD_000846 C32 H57  SING N N 109 
PRD_000846 C33 H58  SING N N 110 
PRD_000846 C33 H59  SING N N 111 
PRD_000846 C34 H60  SING N N 112 
PRD_000846 C34 H61  SING N N 113 
PRD_000846 C34 H62  SING N N 114 
PRD_000846 N15 C35  SING N N 115 
PRD_000846 N15 C39  SING N N 116 
PRD_000846 C35 C36  SING N N 117 
PRD_000846 C35 C37  SING N N 118 
PRD_000846 C35 H63  SING N N 119 
PRD_000846 C36 O10  DOUB N N 120 
PRD_000846 C37 C38  SING N N 121 
PRD_000846 C37 H64  SING N N 122 
PRD_000846 C37 H65  SING N N 123 
PRD_000846 C38 C39  SING N N 124 
PRD_000846 C38 H66  SING N N 125 
PRD_000846 C38 H67  SING N N 126 
PRD_000846 C39 H68  SING N N 127 
PRD_000846 C39 H69  SING N N 128 
PRD_000846 N16 C40  SING N N 129 
PRD_000846 N16 H70  SING N N 130 
PRD_000846 C40 C41  SING N N 131 
PRD_000846 C40 C42  SING N N 132 
PRD_000846 C40 H71  SING N N 133 
PRD_000846 C41 O11  DOUB N N 134 
PRD_000846 C42 C43  SING N N 135 
PRD_000846 C42 C44  SING N N 136 
PRD_000846 C42 H72  SING N N 137 
PRD_000846 C43 C45  SING N N 138 
PRD_000846 C43 H73  SING N N 139 
PRD_000846 C43 H74  SING N N 140 
PRD_000846 C44 H75  SING N N 141 
PRD_000846 C44 H76  SING N N 142 
PRD_000846 C44 H77  SING N N 143 
PRD_000846 C45 H78  SING N N 144 
PRD_000846 C45 H79  SING N N 145 
PRD_000846 C45 H80  SING N N 146 
PRD_000846 N17 C46  SING N N 147 
PRD_000846 N17 H81  SING N N 148 
PRD_000846 C46 C47  SING N N 149 
PRD_000846 C46 C48  SING N N 150 
PRD_000846 C46 H82  SING N N 151 
PRD_000846 C47 O12  DOUB N N 152 
PRD_000846 C48 S2   SING N N 153 
PRD_000846 C48 H83  SING N N 154 
PRD_000846 C48 H84  SING N N 155 
PRD_000846 N18 C49  SING N N 156 
PRD_000846 N18 H85  SING N N 157 
PRD_000846 C49 C50  SING N N 158 
PRD_000846 C49 C51  SING N N 159 
PRD_000846 C49 H86  SING N N 160 
PRD_000846 C50 O13  DOUB N N 161 
PRD_000846 C51 C52  SING N N 162 
PRD_000846 C51 H87  SING N N 163 
PRD_000846 C51 H88  SING N N 164 
PRD_000846 C52 C53  DOUB Y N 165 
PRD_000846 C52 C54  SING Y N 166 
PRD_000846 C53 C55  SING Y N 167 
PRD_000846 C53 H89  SING N N 168 
PRD_000846 C54 C56  DOUB Y N 169 
PRD_000846 C54 H90  SING N N 170 
PRD_000846 C55 C57  DOUB Y N 171 
PRD_000846 C55 H91  SING N N 172 
PRD_000846 C56 C57  SING Y N 173 
PRD_000846 C56 H92  SING N N 174 
PRD_000846 C57 H93  SING N N 175 
PRD_000846 N19 C58  SING N N 176 
PRD_000846 N19 C62  SING N N 177 
PRD_000846 C58 C59  SING N N 178 
PRD_000846 C58 C60  SING N N 179 
PRD_000846 C58 H94  SING N N 180 
PRD_000846 C59 O14  DOUB N N 181 
PRD_000846 C60 C61  SING N N 182 
PRD_000846 C60 H95  SING N N 183 
PRD_000846 C60 H96  SING N N 184 
PRD_000846 C61 C62  SING N N 185 
PRD_000846 C61 H97  SING N N 186 
PRD_000846 C61 H98  SING N N 187 
PRD_000846 C62 H99  SING N N 188 
PRD_000846 C62 H100 SING N N 189 
PRD_000846 N20 C63  SING N N 190 
PRD_000846 N20 H101 SING N N 191 
PRD_000846 C63 C64  SING N N 192 
PRD_000846 C63 C65  SING N N 193 
PRD_000846 C63 H102 SING N N 194 
PRD_000846 C64 O15  DOUB N N 195 
PRD_000846 C64 O18  SING N N 196 
PRD_000846 C65 C66  SING N N 197 
PRD_000846 C65 H103 SING N N 198 
PRD_000846 C65 H104 SING N N 199 
PRD_000846 C66 O16  DOUB N N 200 
PRD_000846 C66 O17  SING N N 201 
PRD_000846 O17 H105 SING N N 202 
PRD_000846 O18 H106 SING N N 203 
PRD_000846 C2  N2   SING N N 204 
PRD_000846 C4  N6   SING N N 205 
PRD_000846 C10 N7   SING N N 206 
PRD_000846 S1  S2   SING N N 207 
PRD_000846 C13 N8   SING N N 208 
PRD_000846 C17 N10  SING N N 209 
PRD_000846 C23 N14  SING N N 210 
PRD_000846 C25 N15  SING N N 211 
PRD_000846 C36 N16  SING N N 212 
PRD_000846 C41 N17  SING N N 213 
PRD_000846 C47 N18  SING N N 214 
PRD_000846 C50 N19  SING N N 215 
PRD_000846 C59 N20  SING N N 216 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_000846 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CC(=O)O)C5N(C(=O)C(NC(=O)C2NC(=O)C(NC(=O)C3N(C(=O)C(n1nncc1C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCCNC(=[NH2+])\N)CSSC2)C(O)C)CCCC[NH3+])CO)C(C)CC)C)CCC3)C(C)CC)Cc4ccccc4)CCC5"                                                                                                                                                                                                                                                                                                                                                                                                                                               
PRD_000846 InChI            InChI                1.03  "InChI=1S/C66H104N20O18S2/c1-7-34(3)51-48-30-72-83-86(48)36(5)63(101)84-25-15-22-47(84)60(98)81-52(35(4)8-2)61(99)79-44(57(95)75-41(27-38-17-10-9-11-18-38)64(102)85-26-16-21-46(85)59(97)76-42(65(103)104)28-50(90)91)32-105-106-33-45(78-54(92)39(73-49(89)29-68)20-14-24-71-66(69)70)58(96)82-53(37(6)88)62(100)74-40(19-12-13-23-67)55(93)77-43(31-87)56(94)80-51/h9-11,17-18,30,34-37,39-47,51-53,87-88H,7-8,12-16,19-29,31-33,67-68H2,1-6H3,(H,73,89)(H,74,100)(H,75,95)(H,76,97)(H,77,93)(H,78,92)(H,79,99)(H,80,94)(H,81,98)(H,82,96)(H,90,91)(H,103,104)(H4,69,70,71)/p+2/t34-,35-,36?,37+,39-,40+,41?,42?,43-,44-,45?,46?,47-,51+,52+,53-/m0/s1" 
PRD_000846 InChIKey         InChI                1.03  SNQBAGJMMUOHHF-KAVUXNEDSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_000846 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)n3nncc3[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(O)=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)[C@@H](C)O)[C@@H](C)CC"                                                                                                                                                                                                                                                                                                                                                                                       
PRD_000846 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](C)n3nncc3[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(O)=O)C(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CN)[CH](C)O)[CH](C)CC"                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000846 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1c2cnnn2[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)CN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C"                                                                                                                                                                                                                                                                                                                                                                              
PRD_000846 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1c2cnnn2C(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCCC[NH3+])C(C)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)CN)C(=O)NC(Cc4ccccc4)C(=O)N5CCCC5C(=O)NC(CC(=O)O)C(=O)O)C(C)CC)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000846 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "N-{[(4R,7S,10R,13S,16S,21R,24R,26aS,32R)-10-(4-ammoniobutyl)-4,24-di[(2S)-butan-2-yl]-16-({glycyl-N~5~-[amino(iminio)methyl]-L-ornithyl}amino)-13-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-32-methyl-6,9,12,15,23,26,31-heptaoxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,22,23,24,25,26,26a,27,28,29,31,32-hexacosahydro-20H-pyrrolo[2,1-j][1,2,3]triazolo[1,5-n][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-21-yl]carbonyl}-L-phenylalanylprolylaspartic acid" 
# 
