data_PRDCC_001025
# 
_chem_comp.id                                    PRD_001025 
_chem_comp.name                                  "Trypsin inhibitor 1" 
_chem_comp.formula                               "C67 H107 N18 O19 S2" 
_chem_comp.formula_weight                        1532.806 
_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_001025 N1   N1   N 0 1 N N N 26.106 -8.660  11.705 11.776  1.078  -0.762 GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_001025 C1   C1   C 0 1 N N N 25.347 -9.945  11.686 10.901  -0.097 -0.863 GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_001025 C2   C2   C 0 1 N N N 23.960 -9.769  11.115 9.462   0.349  -0.894 GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_001025 O1   O1   O 0 1 N N N 23.545 -8.619  10.830 9.191   1.530  -0.838 GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_001025 N2   N2   N 0 1 N N N 23.224 -10.887 10.988 8.475   -0.565 -0.985 ARG 2  N    polymer 1 1 5   ? ? ? 
PRD_001025 C3   C3   C 0 1 N N S 21.807 -10.805 10.564 7.076   -0.131 -1.015 ARG 2  CA   polymer 1 1 6   ? ? ? 
PRD_001025 C4   C4   C 0 1 N N N 20.936 -10.214 11.718 6.577   0.056  0.394  ARG 2  C    polymer 1 1 7   ? ? ? 
PRD_001025 O2   O2   O 0 1 N N N 20.723 -10.807 12.789 7.283   -0.245 1.333  ARG 2  O    polymer 1 1 8   ? ? ? 
PRD_001025 C5   C5   C 0 1 N N N 21.301 -12.148 10.088 6.228   -1.193 -1.720 ARG 2  CB   polymer 1 1 9   ? ? ? 
PRD_001025 C6   C6   C 0 1 N N N 19.800 -12.219 9.950  6.726   -1.372 -3.155 ARG 2  CG   polymer 1 1 10  ? ? ? 
PRD_001025 C7   C7   C 0 1 N N N 19.362 -13.506 9.254  5.962   -2.519 -3.820 ARG 2  CD   polymer 1 1 11  ? ? ? 
PRD_001025 N3   N3   N 0 1 N N N 18.469 -14.254 10.132 6.438   -2.691 -5.195 ARG 2  NE   polymer 1 1 12  ? ? ? 
PRD_001025 C8   C8   C 0 1 N N N 17.136 -14.161 10.160 5.897   -3.664 -5.990 ARG 2  CZ   polymer 1 1 13  ? ? ? 
PRD_001025 N4   N4   N 0 1 N N N 16.447 -13.378 9.328  4.936   -4.455 -5.514 ARG 2  NH1  polymer 1 1 14  ? ? ? 
PRD_001025 N5   N5   N 1 1 N N N 16.489 -14.887 11.033 6.330   -3.820 -7.240 ARG 2  NH2  polymer 1 1 15  ? ? ? 
PRD_001025 N6   N6   N 0 1 N N N 20.480 -9.001  11.537 5.345   0.558  0.612  CYS 3  N    polymer 1 1 16  ? ? ? 
PRD_001025 C9   C9   C 0 1 N N R 19.781 -8.280  12.596 4.901   0.842  1.979  CYS 3  CA   polymer 1 1 17  ? ? ? 
PRD_001025 C10  C10  C 0 1 N N N 18.633 -7.439  12.052 4.451   -0.436 2.637  CYS 3  C    polymer 1 1 18  ? ? ? 
PRD_001025 O3   O3   O 0 1 N N N 18.591 -7.032  10.911 4.268   -0.475 3.835  CYS 3  O    polymer 1 1 19  ? ? ? 
PRD_001025 C11  C11  C 0 1 N N N 20.757 -7.318  13.308 3.737   1.834  1.941  CYS 3  CB   polymer 1 1 20  ? ? ? 
PRD_001025 S1   S1   S 0 1 N N N 22.262 -7.967  14.101 4.225   3.371  2.773  CYS 3  SG   polymer 1 1 21  ? ? ? 
PRD_001025 N7   N7   N 0 1 N N N 17.702 -7.116  12.938 4.252   -1.543 1.880  THR 4  N    polymer 1 1 22  ? ? ? 
PRD_001025 C12  C12  C 0 1 N N S 16.631 -6.188  12.631 3.821   -2.776 2.556  THR 4  CA   polymer 1 1 23  ? ? ? 
PRD_001025 C13  C13  C 0 1 N N N 17.172 -4.781  13.010 2.885   -3.536 1.651  THR 4  C    polymer 1 1 24  ? ? ? 
PRD_001025 O4   O4   O 0 1 N N N 17.854 -4.572  14.037 3.003   -3.457 0.446  THR 4  O    polymer 1 1 25  ? ? ? 
PRD_001025 C14  C14  C 0 1 N N R 15.375 -6.504  13.480 3.098   -2.421 3.857  THR 4  CB   polymer 1 1 26  ? ? ? 
PRD_001025 O5   O5   O 0 1 N N N 15.705 -6.396  14.865 2.031   -1.513 3.576  THR 4  OG1  polymer 1 1 27  ? ? ? 
PRD_001025 C15  C15  C 0 1 N N N 14.800 -7.882  13.184 4.084   -1.765 4.825  THR 4  CG2  polymer 1 1 28  ? ? ? 
PRD_001025 N8   N8   N 0 1 N N N 16.664 -3.676  12.292 1.912   -4.306 2.191  NLY 5  N    polymer 1 1 29  ? ? ? 
PRD_001025 C16  C16  C 0 1 N N N 16.081 -3.815  10.960 1.765   -4.414 3.644  NLY 5  CB   polymer 1 1 30  ? ? ? 
PRD_001025 C17  C17  C 0 1 N N N 17.291 -3.848  10.019 3.132   -4.677 4.277  NLY 5  CG   polymer 1 1 31  ? ? ? 
PRD_001025 C18  C18  C 0 1 N N N 17.065 -3.336  8.694  3.024   -4.547 5.798  NLY 5  CD   polymer 1 1 32  ? ? ? 
PRD_001025 C19  C19  C 0 1 N N N 18.340 -3.495  7.857  4.414   -4.688 6.422  NLY 5  CE   polymer 1 1 33  ? ? ? 
PRD_001025 N9   N9   N 0 1 N N N 18.056 -3.078  6.511  4.328   -4.444 7.868  NLY 5  NZ   polymer 1 1 34  ? ? ? 
PRD_001025 C20  C20  C 0 1 N N N 16.983 -2.337  12.746 1.005   -5.032 1.289  NLY 5  CA   polymer 1 1 35  ? ? ? 
PRD_001025 C21  C21  C 0 1 N N N 16.032 -1.812  13.795 -0.387  -5.004 1.867  NLY 5  C    polymer 1 1 36  ? ? ? 
PRD_001025 O6   O6   O 0 1 N N N 15.462 -0.720  13.642 -0.596  -5.449 2.975  NLY 5  O    polymer 1 1 37  ? ? ? 
PRD_001025 N10  N10  N 0 1 N N N 15.850 -2.586  14.923 -1.403  -4.479 1.140  SER 6  N    polymer 1 1 38  ? ? ? 
PRD_001025 C22  C22  C 0 1 N N S 15.078 -2.054  16.004 -2.737  -4.426 1.762  SER 6  CA   polymer 1 1 39  ? ? ? 
PRD_001025 C23  C23  C 0 1 N N N 15.984 -1.486  17.078 -3.777  -4.239 0.689  SER 6  C    polymer 1 1 40  ? ? ? 
PRD_001025 O7   O7   O 0 1 N N N 17.216 -1.629  17.003 -3.917  -5.077 -0.175 SER 6  O    polymer 1 1 41  ? ? ? 
PRD_001025 C24  C24  C 0 1 N N N 14.181 -3.170  16.506 -2.797  -3.253 2.743  SER 6  CB   polymer 1 1 42  ? ? ? 
PRD_001025 O8   O8   O 0 1 N N N 14.940 -4.351  16.725 -1.812  -3.434 3.763  SER 6  OG   polymer 1 1 43  ? ? ? 
PRD_001025 N11  N11  N 0 1 N N N 15.402 -0.795  18.057 -4.557  -3.130 0.694  ILE 7  N    polymer 1 1 44  ? ? ? 
PRD_001025 C25  C25  C 0 1 N N S 16.192 -0.269  19.216 -5.579  -3.001 -0.353 ILE 7  CA   polymer 1 1 45  ? ? ? 
PRD_001025 C26  C26  C 0 1 N N N 15.706 -0.993  20.428 -5.984  -1.558 -0.501 ILE 7  C    polymer 1 1 46  ? ? ? 
PRD_001025 O9   O9   O 0 1 N N N 14.589 -0.730  20.897 -5.223  -0.761 -1.008 ILE 7  O    polymer 1 1 47  ? ? ? 
PRD_001025 C27  C27  C 0 1 N N S 16.086 1.249   19.385 -6.804  -3.836 0.027  ILE 7  CB   polymer 1 1 48  ? ? ? 
PRD_001025 C28  C28  C 0 1 N N N 16.652 1.939   18.118 -6.400  -5.307 0.146  ILE 7  CG1  polymer 1 1 49  ? ? ? 
PRD_001025 C29  C29  C 0 1 N N N 16.801 1.654   20.687 -7.877  -3.688 -1.053 ILE 7  CG2  polymer 1 1 50  ? ? ? 
PRD_001025 C30  C30  C 0 1 N N N 16.384 3.435   18.048 -7.594  -6.124 0.646  ILE 7  CD1  polymer 1 1 51  ? ? ? 
PRD_001025 N12  N12  N 0 1 N N N 16.490 -1.972  20.916 -7.196  -1.155 -0.071 PRO 8  N    polymer 1 1 52  ? ? ? 
PRD_001025 C31  C31  C 0 1 N N S 17.759 -2.500  20.439 -7.809  0.155  -0.306 PRO 8  CA   polymer 1 1 53  ? ? ? 
PRD_001025 C32  C32  C 0 1 N N N 17.580 -3.455  19.257 -6.778  1.245  -0.257 PRO 8  C    polymer 1 1 54  ? ? ? 
PRD_001025 O10  O10  O 0 1 N N N 16.469 -4.071  19.055 -5.608  0.966  -0.406 PRO 8  O    polymer 1 1 55  ? ? ? 
PRD_001025 C33  C33  C 0 1 N N N 18.338 -3.216  21.663 -8.873  0.370  0.783  PRO 8  CB   polymer 1 1 56  ? ? ? 
PRD_001025 C34  C34  C 0 1 N N N 17.151 -3.562  22.491 -9.158  -1.028 1.354  PRO 8  CG   polymer 1 1 57  ? ? ? 
PRD_001025 C35  C35  C 0 1 N N N 16.044 -2.617  22.152 -8.118  -1.969 0.733  PRO 8  CD   polymer 1 1 58  ? ? ? 
PRD_001025 N13  N13  N 0 1 N N N 18.652 -3.621  18.466 -7.132  2.530  -0.051 PRO 9  N    polymer 1 1 59  ? ? ? 
PRD_001025 C36  C36  C 0 1 N N S 18.541 -4.614  17.427 -6.257  3.689  -0.235 PRO 9  CA   polymer 1 1 60  ? ? ? 
PRD_001025 C37  C37  C 0 1 N N N 18.263 -6.038  17.920 -5.273  3.790  0.903  PRO 9  C    polymer 1 1 61  ? ? ? 
PRD_001025 O11  O11  O 0 1 N N N 18.702 -6.446  19.035 -5.408  3.109  1.897  PRO 9  O    polymer 1 1 62  ? ? ? 
PRD_001025 C38  C38  C 0 1 N N N 19.916 -4.602  16.752 -7.136  4.944  -0.272 PRO 9  CB   polymer 1 1 63  ? ? ? 
PRD_001025 C39  C39  C 0 1 N N N 20.629 -3.405  17.224 -8.537  4.498  0.173  PRO 9  CG   polymer 1 1 64  ? ? ? 
PRD_001025 C40  C40  C 0 1 N N N 19.994 -3.006  18.525 -8.446  2.987  0.402  PRO 9  CD   polymer 1 1 65  ? ? ? 
PRD_001025 N14  N14  N 0 1 N N N 17.583 -6.801  17.073 -4.235  4.656  0.794  ILE 10 N    polymer 1 1 66  ? ? ? 
PRD_001025 C41  C41  C 0 1 N N S 17.393 -8.226  17.344 -3.276  4.743  1.905  ILE 10 CA   polymer 1 1 67  ? ? ? 
PRD_001025 C42  C42  C 0 1 N N N 18.276 -8.926  16.343 -1.889  4.925  1.344  ILE 10 C    polymer 1 1 68  ? ? ? 
PRD_001025 O12  O12  O 0 1 N N N 18.064 -8.821  15.104 -1.689  4.783  0.156  ILE 10 O    polymer 1 1 69  ? ? ? 
PRD_001025 C43  C43  C 0 1 N N S 15.946 -8.710  17.196 -3.330  3.455  2.729  ILE 10 CB   polymer 1 1 70  ? ? ? 
PRD_001025 C44  C44  C 0 1 N N N 15.025 -7.978  18.178 -2.322  3.542  3.877  ILE 10 CG1  polymer 1 1 71  ? ? ? 
PRD_001025 C45  C45  C 0 1 N N N 15.891 -10.206 17.442 -2.984  2.263  1.836  ILE 10 CG2  polymer 1 1 72  ? ? ? 
PRD_001025 C46  C46  C 0 1 N N N 13.525 -8.012  17.857 -2.774  4.612  4.873  ILE 10 CD1  polymer 1 1 73  ? ? ? 
PRD_001025 N15  N15  N 0 1 N N N 19.289 -9.631  16.835 -0.867  5.248  2.170  CYS 11 N    polymer 1 1 74  ? ? ? 
PRD_001025 C47  C47  C 0 1 N N R 20.241 -10.248 15.933 0.477   5.409  1.596  CYS 11 CA   polymer 1 1 75  ? ? ? 
PRD_001025 C48  C48  C 0 1 N N N 20.292 -11.748 16.126 0.428   5.141  0.114  CYS 11 C    polymer 1 1 76  ? ? ? 
PRD_001025 O13  O13  O 0 1 N N N 19.830 -12.299 17.144 0.597   6.049  -0.673 CYS 11 O    polymer 1 1 77  ? ? ? 
PRD_001025 C49  C49  C 0 1 N N N 21.604 -9.696  16.135 1.430   4.416  2.264  CYS 11 CB   polymer 1 1 78  ? ? ? 
PRD_001025 S2   S2   S 0 1 N N N 21.854 -7.956  16.073 3.138   4.798  1.785  CYS 11 SG   polymer 1 1 79  ? ? ? 
PRD_001025 N16  N16  N 0 1 N N N 20.871 -12.405 15.138 0.195   3.893  -0.338 PHE 12 N    polymer 1 1 80  ? ? ? 
PRD_001025 C50  C50  C 0 1 N N S 20.801 -13.863 14.995 0.072   3.645  -1.776 PHE 12 CA   polymer 1 1 81  ? ? ? 
PRD_001025 C51  C51  C 0 1 N N N 22.154 -14.393 14.532 -0.665  2.350  -2.002 PHE 12 C    polymer 1 1 82  ? ? ? 
PRD_001025 O14  O14  O 0 1 N N N 22.658 -13.946 13.498 -1.732  2.353  -2.577 PHE 12 O    polymer 1 1 83  ? ? ? 
PRD_001025 C52  C52  C 0 1 N N N 19.745 -14.212 13.944 1.467   3.553  -2.398 PHE 12 CB   polymer 1 1 84  ? ? ? 
PRD_001025 C53  C53  C 0 1 Y N N 18.410 -13.571 14.188 2.144   4.897  -2.316 PHE 12 CG   polymer 1 1 85  ? ? ? 
PRD_001025 C54  C54  C 0 1 Y N N 17.443 -14.209 14.947 2.894   5.226  -1.202 PHE 12 CD1  polymer 1 1 86  ? ? ? 
PRD_001025 C55  C55  C 0 1 Y N N 18.093 -12.328 13.607 2.019   5.798  -3.356 PHE 12 CD2  polymer 1 1 87  ? ? ? 
PRD_001025 C56  C56  C 0 1 Y N N 16.193 -13.616 15.136 3.515   6.458  -1.126 PHE 12 CE1  polymer 1 1 88  ? ? ? 
PRD_001025 C57  C57  C 0 1 Y N N 16.852 -11.729 13.781 2.640   7.031  -3.280 PHE 12 CE2  polymer 1 1 89  ? ? ? 
PRD_001025 C58  C58  C 0 1 Y N N 15.905 -12.375 14.568 3.386   7.362  -2.164 PHE 12 CZ   polymer 1 1 90  ? ? ? 
PRD_001025 N17  N17  N 0 1 N N N ?      ?       ?      -0.138  1.189  -1.565 PRO 13 N    polymer 1 1 91  ? ? ? 
PRD_001025 C59  C59  C 0 1 N N S ?      ?       ?      -0.788  -0.127 -1.634 PRO 13 CA   polymer 1 1 92  ? ? ? 
PRD_001025 C60  C60  C 0 1 N N N ?      ?       ?      -1.045  -0.497 -3.072 PRO 13 C    polymer 1 1 93  ? ? ? 
PRD_001025 O15  O15  O 0 1 N N N ?      ?       ?      -0.631  0.213  -3.964 PRO 13 O    polymer 1 1 94  ? ? ? 
PRD_001025 C61  C61  C 0 1 N N N ?      ?       ?      0.175   -1.149 -0.994 PRO 13 CB   polymer 1 1 95  ? ? ? 
PRD_001025 C62  C62  C 0 1 N N N ?      ?       ?      1.072   -0.262 -0.090 PRO 13 CG   polymer 1 1 96  ? ? ? 
PRD_001025 C63  C63  C 0 1 N N N ?      ?       ?      1.189   1.028  -0.943 PRO 13 CD   polymer 1 1 97  ? ? ? 
PRD_001025 N18  N18  N 0 1 N N N ?      ?       ?      -1.735  -1.616 -3.368 ASP 14 N    polymer 1 1 98  ? ? ? 
PRD_001025 C64  C64  C 0 1 N N S ?      ?       ?      -2.078  -1.920 -4.759 ASP 14 CA   polymer 1 1 99  ? ? ? 
PRD_001025 C65  C65  C 0 1 N N N ?      ?       ?      -0.883  -2.524 -5.451 ASP 14 C    polymer 1 1 100 ? ? ? 
PRD_001025 O16  O16  O 0 1 N N N ?      ?       ?      0.117   -2.774 -4.821 ASP 14 O    polymer 1 1 101 ? ? ? 
PRD_001025 C66  C66  C 0 1 N N N ?      ?       ?      -3.242  -2.912 -4.793 ASP 14 CB   polymer 1 1 102 ? ? ? 
PRD_001025 C67  C67  C 0 1 N N N ?      ?       ?      -4.472  -2.264 -4.211 ASP 14 CG   polymer 1 1 103 ? ? ? 
PRD_001025 O17  O17  O 0 1 N N N ?      ?       ?      -4.422  -1.125 -3.811 ASP 14 OD1  polymer 1 1 104 ? ? ? 
PRD_001025 O18  O18  O 0 1 N N N ?      ?       ?      -5.622  -2.952 -4.138 ASP 14 OD2  polymer 1 1 105 ? ? ? 
PRD_001025 O19  O19  O 0 1 N Y N ?      ?       ?      -0.930  -2.783 -6.767 ASP 14 OXT  polymer 1 1 106 ? ? ? 
PRD_001025 H1   H1   H 0 1 N N N 27.016 -8.816  12.088 12.747  0.805  -0.739 GLY 1  H    polymer 1 1 107 ? ? ? 
PRD_001025 H2   H2   H 0 1 N Y N 26.193 -8.310  10.772 11.600  1.726  -1.515 GLY 1  H2   polymer 1 1 108 ? ? ? 
PRD_001025 H3   H3   H 0 1 N N N 25.896 -10.673 11.071 11.132  -0.645 -1.776 GLY 1  HA2  polymer 1 1 109 ? ? ? 
PRD_001025 H4   H4   H 0 1 N N N 25.263 -10.324 12.715 11.061  -0.745 -0.001 GLY 1  HA3  polymer 1 1 110 ? ? ? 
PRD_001025 H5   H5   H 0 1 N N N 23.635 -11.778 11.181 8.691   -1.510 -1.029 ARG 2  H    polymer 1 1 111 ? ? ? 
PRD_001025 H6   H6   H 0 1 N N N 21.743 -10.104 9.718  7.000   0.812  -1.556 ARG 2  HA   polymer 1 1 112 ? ? ? 
PRD_001025 H7   H7   H 0 1 N N N 21.750 -12.360 9.106  6.312   -2.139 -1.185 ARG 2  HB2  polymer 1 1 113 ? ? ? 
PRD_001025 H8   H8   H 0 1 N N N 21.620 -12.914 10.810 5.186   -0.875 -1.734 ARG 2  HB3  polymer 1 1 114 ? ? ? 
PRD_001025 H9   H9   H 0 1 N N N 19.347 -12.182 10.952 6.560   -0.452 -3.716 ARG 2  HG2  polymer 1 1 115 ? ? ? 
PRD_001025 H10  H10  H 0 1 N N N 19.454 -11.358 9.359  7.791   -1.604 -3.145 ARG 2  HG3  polymer 1 1 116 ? ? ? 
PRD_001025 H11  H11  H 0 1 N N N 18.835 -13.257 8.321  6.128   -3.439 -3.260 ARG 2  HD2  polymer 1 1 117 ? ? ? 
PRD_001025 H12  H12  H 0 1 N N N 20.247 -14.118 9.024  4.897   -2.287 -3.831 ARG 2  HD3  polymer 1 1 118 ? ? ? 
PRD_001025 H13  H13  H 0 1 N N N 18.893 -14.895 10.772 7.138   -2.115 -5.542 ARG 2  HE   polymer 1 1 119 ? ? ? 
PRD_001025 H14  H14  H 0 0 N N N 15.449 -13.352 9.377  4.621   -4.341 -4.604 ARG 2  HH11 polymer 1 1 120 ? ? ? 
PRD_001025 H15  H15  H 0 0 N N N 16.929 -12.817 8.655  4.552   -5.144 -6.078 ARG 2  HH12 polymer 1 1 121 ? ? ? 
PRD_001025 H16  H16  H 0 0 N N N 15.490 -14.851 11.071 5.946   -4.510 -7.803 ARG 2  HH21 polymer 1 1 122 ? ? ? 
PRD_001025 H17  H17  H 0 0 N N N 16.993 -15.478 11.663 7.030   -3.245 -7.586 ARG 2  HH22 polymer 1 1 123 ? ? ? 
PRD_001025 H18  H18  H 0 1 N N N 20.614 -8.557  10.651 4.753   0.731  -0.136 CYS 3  H    polymer 1 1 124 ? ? ? 
PRD_001025 H19  H19  H 0 1 N N N 19.385 -8.992  13.335 5.726   1.272  2.546  CYS 3  HA   polymer 1 1 125 ? ? ? 
PRD_001025 H20  H20  H 0 1 N N N 21.085 -6.585  12.556 3.476   2.049  0.904  CYS 3  HB2  polymer 1 1 126 ? ? ? 
PRD_001025 H21  H21  H 0 1 N N N 20.181 -6.805  14.092 2.875   1.403  2.450  CYS 3  HB3  polymer 1 1 127 ? ? ? 
PRD_001025 H22  H22  H 0 1 N N N 17.739 -7.526  13.849 4.390   -1.522 0.920  THR 4  H    polymer 1 1 128 ? ? ? 
PRD_001025 H23  H23  H 0 1 N N N 16.375 -6.213  11.561 4.692   -3.393 2.779  THR 4  HA   polymer 1 1 129 ? ? ? 
PRD_001025 H24  H24  H 0 1 N N N 14.608 -5.756  13.232 2.694   -3.327 4.307  THR 4  HB   polymer 1 1 130 ? ? ? 
PRD_001025 H25  H25  H 0 1 N N N 16.446 -5.811  14.970 1.328   -1.889 3.029  THR 4  HG1  polymer 1 1 131 ? ? ? 
PRD_001025 H26  H26  H 0 0 N N N 13.913 -8.053  13.812 3.888   -0.694 4.873  THR 4  HG21 polymer 1 1 132 ? ? ? 
PRD_001025 H27  H27  H 0 0 N N N 14.514 -7.940  12.123 3.964   -2.201 5.817  THR 4  HG22 polymer 1 1 133 ? ? ? 
PRD_001025 H28  H28  H 0 0 N N N 15.557 -8.650  13.402 5.103   -1.933 4.476  THR 4  HG23 polymer 1 1 134 ? ? ? 
PRD_001025 H29  H29  H 0 1 N N N 15.430 -2.959  10.728 1.355   -3.483 4.038  NLY 5  H3   polymer 1 1 135 ? ? ? 
PRD_001025 H30  H30  H 0 1 N N N 15.502 -4.747  10.883 1.090   -5.236 3.881  NLY 5  H4   polymer 1 1 136 ? ? ? 
PRD_001025 H31  H31  H 0 1 N N N 17.618 -4.894  9.926  3.463   -5.684 4.022  NLY 5  H5   polymer 1 1 137 ? ? ? 
PRD_001025 H32  H32  H 0 1 N N N 18.093 -3.252  10.479 3.853   -3.951 3.901  NLY 5  H6   polymer 1 1 138 ? ? ? 
PRD_001025 H33  H33  H 0 1 N N N 16.797 -2.271  8.754  2.610   -3.571 6.050  NLY 5  H7   polymer 1 1 139 ? ? ? 
PRD_001025 H34  H34  H 0 1 N N N 16.244 -3.895  8.221  2.371   -5.330 6.184  NLY 5  H8   polymer 1 1 140 ? ? ? 
PRD_001025 H35  H35  H 0 1 N N N 18.657 -4.548  7.860  4.791   -5.695 6.245  NLY 5  H9   polymer 1 1 141 ? ? ? 
PRD_001025 H36  H36  H 0 1 N N N 19.141 -2.870  8.278  5.090   -3.962 5.971  NLY 5  H10  polymer 1 1 142 ? ? ? 
PRD_001025 H37  H37  H 0 1 N N N 18.879 -3.176  5.951  5.234   -4.532 8.304  NLY 5  H11  polymer 1 1 143 ? ? ? 
PRD_001025 H38  H38  H 0 1 N N N 17.326 -3.647  6.133  3.921   -3.541 8.059  NLY 5  H12  polymer 1 1 144 ? ? ? 
PRD_001025 H39  H39  H 0 1 N N N 17.998 -2.346  13.170 1.003   -4.552 0.310  NLY 5  HA2  polymer 1 1 145 ? ? ? 
PRD_001025 H40  H40  H 0 1 N N N 16.954 -1.660  11.880 1.339   -6.065 1.190  NLY 5  HA3  polymer 1 1 146 ? ? ? 
PRD_001025 H41  H41  H 0 1 N N N 16.250 -3.501  14.984 -1.256  -4.148 0.240  SER 6  H    polymer 1 1 147 ? ? ? 
PRD_001025 H42  H42  H 0 1 N N N 14.438 -1.242  15.629 -2.927  -5.357 2.295  SER 6  HA   polymer 1 1 148 ? ? ? 
PRD_001025 H43  H43  H 0 1 N N N 13.711 -2.860  17.451 -2.600  -2.323 2.209  SER 6  HB2  polymer 1 1 149 ? ? ? 
PRD_001025 H44  H44  H 0 1 N N N 13.401 -3.373  15.757 -3.787  -3.210 3.197  SER 6  HB3  polymer 1 1 150 ? ? ? 
PRD_001025 H45  H45  H 0 1 N N N 15.457 -4.253  17.516 -1.741  -2.691 4.377  SER 6  HG   polymer 1 1 151 ? ? ? 
PRD_001025 H46  H46  H 0 1 N N N 14.418 -0.624  18.017 -4.444  -2.443 1.369  ILE 7  H    polymer 1 1 152 ? ? ? 
PRD_001025 H47  H47  H 0 1 N N N 17.251 -0.521  19.059 -5.176  -3.363 -1.299 ILE 7  HA   polymer 1 1 153 ? ? ? 
PRD_001025 H48  H48  H 0 1 N N N 15.023 1.516   19.476 -7.198  -3.489 0.982  ILE 7  HB   polymer 1 1 154 ? ? ? 
PRD_001025 H49  H49  H 0 0 N N N 17.741 1.783   18.098 -6.089  -5.679 -0.830 ILE 7  HG12 polymer 1 1 155 ? ? ? 
PRD_001025 H50  H50  H 0 0 N N N 16.197 1.466   17.235 -5.575  -5.402 0.851  ILE 7  HG13 polymer 1 1 156 ? ? ? 
PRD_001025 H51  H51  H 0 0 N N N 16.732 2.744   20.820 -7.489  -4.052 -2.004 ILE 7  HG21 polymer 1 1 157 ? ? ? 
PRD_001025 H52  H52  H 0 0 N N N 16.323 1.150   21.540 -8.757  -4.267 -0.774 ILE 7  HG22 polymer 1 1 158 ? ? ? 
PRD_001025 H53  H53  H 0 0 N N N 17.859 1.358   20.632 -8.151  -2.637 -1.151 ILE 7  HG23 polymer 1 1 159 ? ? ? 
PRD_001025 H54  H54  H 0 0 N N N 16.817 3.843   17.123 -8.420  -6.030 -0.059 ILE 7  HD11 polymer 1 1 160 ? ? ? 
PRD_001025 H55  H55  H 0 0 N N N 15.299 3.614   18.054 -7.306  -7.172 0.731  ILE 7  HD12 polymer 1 1 161 ? ? ? 
PRD_001025 H56  H56  H 0 0 N N N 16.842 3.931   18.917 -7.905  -5.752 1.622  ILE 7  HD13 polymer 1 1 162 ? ? ? 
PRD_001025 H57  H57  H 0 1 N N N 18.430 -1.679  20.146 -8.293  0.151  -1.287 PRO 8  HA   polymer 1 1 163 ? ? ? 
PRD_001025 H58  H58  H 0 1 N N N 18.879 -4.125  21.361 -8.487  1.026  1.563  PRO 8  HB2  polymer 1 1 164 ? ? ? 
PRD_001025 H59  H59  H 0 1 N N N 19.017 -2.551  22.217 -9.779  0.792  0.347  PRO 8  HB3  polymer 1 1 165 ? ? ? 
PRD_001025 H60  H60  H 0 1 N N N 16.837 -4.594  22.276 -9.052  -1.018 2.439  PRO 8  HG2  polymer 1 1 166 ? ? ? 
PRD_001025 H61  H61  H 0 1 N N N 17.403 -3.470  23.558 -10.163 -1.347 1.079  PRO 8  HG3  polymer 1 1 167 ? ? ? 
PRD_001025 H62  H62  H 0 1 N N N 15.906 -1.875  22.952 -8.616  -2.700 0.096  PRO 8  HD2  polymer 1 1 168 ? ? ? 
PRD_001025 H63  H63  H 0 1 N N N 15.102 -3.161  21.990 -7.566  -2.482 1.521  PRO 8  HD3  polymer 1 1 169 ? ? ? 
PRD_001025 H64  H64  H 0 1 N N N 17.773 -4.325  16.695 -5.713  3.593  -1.178 PRO 9  HA   polymer 1 1 170 ? ? ? 
PRD_001025 H65  H65  H 0 1 N N N 20.478 -5.507  17.027 -6.746  5.695  0.414  PRO 9  HB2  polymer 1 1 171 ? ? ? 
PRD_001025 H66  H66  H 0 1 N N N 19.798 -4.562  15.659 -7.174  5.345  -1.285 PRO 9  HB3  polymer 1 1 172 ? ? ? 
PRD_001025 H67  H67  H 0 1 N N N 21.694 -3.634  17.377 -8.815  5.003  1.098  PRO 9  HG2  polymer 1 1 173 ? ? ? 
PRD_001025 H68  H68  H 0 1 N N N 20.531 -2.592  16.490 -9.266  4.717  -0.608 PRO 9  HG3  polymer 1 1 174 ? ? ? 
PRD_001025 H69  H69  H 0 1 N N N 19.920 -1.911  18.605 -9.227  2.481  -0.166 PRO 9  HD2  polymer 1 1 175 ? ? ? 
PRD_001025 H70  H70  H 0 1 N N N 20.568 -3.398  19.378 -8.566  2.768  1.464  PRO 9  HD3  polymer 1 1 176 ? ? ? 
PRD_001025 H71  H71  H 0 1 N N N 17.197 -6.398  16.243 -4.128  5.205  0.001  ILE 10 H    polymer 1 1 177 ? ? ? 
PRD_001025 H72  H72  H 0 1 N N N 17.743 -8.461  18.360 -3.527  5.594  2.538  ILE 10 HA   polymer 1 1 178 ? ? ? 
PRD_001025 H73  H73  H 0 1 N N N 15.606 -8.503  16.170 -4.333  3.326  3.136  ILE 10 HB   polymer 1 1 179 ? ? ? 
PRD_001025 H74  H74  H 0 0 N N N 15.166 -8.431  19.171 -2.262  2.578  4.382  ILE 10 HG12 polymer 1 1 180 ? ? ? 
PRD_001025 H75  H75  H 0 0 N N N 15.337 -6.924  18.208 -1.342  3.806  3.480  ILE 10 HG13 polymer 1 1 181 ? ? ? 
PRD_001025 H76  H76  H 0 0 N N N 14.854 -10.558 17.337 -1.981  2.392  1.429  ILE 10 HG21 polymer 1 1 182 ? ? ? 
PRD_001025 H77  H77  H 0 0 N N N 16.529 -10.722 16.709 -3.022  1.345  2.423  ILE 10 HG22 polymer 1 1 183 ? ? ? 
PRD_001025 H78  H78  H 0 0 N N N 16.250 -10.424 18.459 -3.702  2.201  1.018  ILE 10 HG23 polymer 1 1 184 ? ? ? 
PRD_001025 H79  H79  H 0 0 N N N 12.972 -7.456  18.628 -3.754  4.348  5.270  ILE 10 HD11 polymer 1 1 185 ? ? ? 
PRD_001025 H80  H80  H 0 0 N N N 13.350 -7.549  16.875 -2.056  4.674  5.691  ILE 10 HD12 polymer 1 1 186 ? ? ? 
PRD_001025 H81  H81  H 0 0 N N N 13.178 -9.056  17.837 -2.834  5.576  4.369  ILE 10 HD13 polymer 1 1 187 ? ? ? 
PRD_001025 H82  H82  H 0 1 N N N 19.394 -9.736  17.824 -1.018  5.370  3.120  CYS 11 H    polymer 1 1 188 ? ? ? 
PRD_001025 H83  H83  H 0 1 N N N 19.933 -10.047 14.896 0.827   6.427  1.771  CYS 11 HA   polymer 1 1 189 ? ? ? 
PRD_001025 H84  H84  H 0 1 N N N 21.941 -10.032 17.127 1.333   4.492  3.348  CYS 11 HB2  polymer 1 1 190 ? ? ? 
PRD_001025 H85  H85  H 0 1 N N N 22.246 -10.139 15.360 1.181   3.404  1.947  CYS 11 HB3  polymer 1 1 191 ? ? ? 
PRD_001025 H86  H86  H 0 1 N N N 21.382 -11.884 14.454 0.109   3.158  0.290  PHE 12 H    polymer 1 1 192 ? ? ? 
PRD_001025 H87  H87  H 0 1 N N N 20.532 -14.329 15.954 -0.479  4.463  -2.240 PHE 12 HA   polymer 1 1 193 ? ? ? 
PRD_001025 H88  H88  H 0 1 N N N 20.113 -13.883 12.961 2.059   2.814  -1.857 PHE 12 HB2  polymer 1 1 194 ? ? ? 
PRD_001025 H89  H89  H 0 1 N N N 19.609 -15.304 13.938 1.380   3.253  -3.443 PHE 12 HB3  polymer 1 1 195 ? ? ? 
PRD_001025 H90  H90  H 0 1 N N N 17.656 -15.169 15.394 2.994   4.520  -0.391 PHE 12 HD1  polymer 1 1 196 ? ? ? 
PRD_001025 H91  H91  H 0 1 N N N 18.838 -11.825 13.008 1.438   5.539  -4.228 PHE 12 HD2  polymer 1 1 197 ? ? ? 
PRD_001025 H92  H92  H 0 1 N N N 15.444 -14.122 15.726 4.100   6.716  -0.256 PHE 12 HE1  polymer 1 1 198 ? ? ? 
PRD_001025 H93  H93  H 0 1 N N N 16.627 -10.781 13.315 2.543   7.735  -4.093 PHE 12 HE2  polymer 1 1 199 ? ? ? 
PRD_001025 H94  H94  H 0 1 N N N 14.943 -11.914 14.740 3.870   8.325  -2.105 PHE 12 HZ   polymer 1 1 200 ? ? ? 
PRD_001025 H95  H95  H 0 1 N N N ?      ?       ?      -1.729  -0.105 -1.083 PRO 13 HA   polymer 1 1 201 ? ? ? 
PRD_001025 H96  H96  H 0 1 N N N ?      ?       ?      -0.375  -1.876 -0.396 PRO 13 HB2  polymer 1 1 202 ? ? ? 
PRD_001025 H97  H97  H 0 1 N N N ?      ?       ?      0.771   -1.648 -1.758 PRO 13 HB3  polymer 1 1 203 ? ? ? 
PRD_001025 H98  H98  H 0 1 N N N ?      ?       ?      0.586   -0.060 0.865  PRO 13 HG2  polymer 1 1 204 ? ? ? 
PRD_001025 H99  H99  H 0 1 N N N ?      ?       ?      2.049   -0.720 0.060  PRO 13 HG3  polymer 1 1 205 ? ? ? 
PRD_001025 H100 H100 H 0 1 N N N ?      ?       ?      1.956   0.911  -1.709 PRO 13 HD2  polymer 1 1 206 ? ? ? 
PRD_001025 H101 H101 H 0 1 N N N ?      ?       ?      1.417   1.884  -0.307 PRO 13 HD3  polymer 1 1 207 ? ? ? 
PRD_001025 H102 H102 H 0 1 N N N ?      ?       ?      -2.004  -2.221 -2.659 ASP 14 H    polymer 1 1 208 ? ? ? 
PRD_001025 H103 H103 H 0 1 N N N ?      ?       ?      -2.368  -1.002 -5.270 ASP 14 HA   polymer 1 1 209 ? ? ? 
PRD_001025 H104 H104 H 0 1 N N N ?      ?       ?      -3.439  -3.206 -5.824 ASP 14 HB2  polymer 1 1 210 ? ? ? 
PRD_001025 H105 H105 H 0 1 N N N ?      ?       ?      -2.984  -3.794 -4.206 ASP 14 HB3  polymer 1 1 211 ? ? ? 
PRD_001025 H106 H106 H 0 1 N N N ?      ?       ?      -6.384  -2.493 -3.757 ASP 14 HD2  polymer 1 1 212 ? ? ? 
PRD_001025 H107 H107 H 0 1 N Y N ?      ?       ?      -0.168  -3.238 -7.152 ASP 14 HXT  polymer 1 1 213 ? ? ? 
# 
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_001025 N1  C1   SING N N 1   
PRD_001025 N1  H1   SING N N 2   
PRD_001025 N1  H2   SING N N 3   
PRD_001025 C1  C2   SING N N 4   
PRD_001025 C1  H3   SING N N 5   
PRD_001025 C1  H4   SING N N 6   
PRD_001025 C2  O1   DOUB N N 7   
PRD_001025 N2  C3   SING N N 8   
PRD_001025 N2  H5   SING N N 9   
PRD_001025 C3  C4   SING N N 10  
PRD_001025 C3  C5   SING N N 11  
PRD_001025 C3  H6   SING N N 12  
PRD_001025 C4  O2   DOUB N N 13  
PRD_001025 C5  C6   SING N N 14  
PRD_001025 C5  H7   SING N N 15  
PRD_001025 C5  H8   SING N N 16  
PRD_001025 C6  C7   SING N N 17  
PRD_001025 C6  H9   SING N N 18  
PRD_001025 C6  H10  SING N N 19  
PRD_001025 C7  N3   SING N N 20  
PRD_001025 C7  H11  SING N N 21  
PRD_001025 C7  H12  SING N N 22  
PRD_001025 N3  C8   SING N N 23  
PRD_001025 N3  H13  SING N N 24  
PRD_001025 C8  N4   SING N N 25  
PRD_001025 C8  N5   DOUB N N 26  
PRD_001025 N4  H14  SING N N 27  
PRD_001025 N4  H15  SING N N 28  
PRD_001025 N5  H16  SING N N 29  
PRD_001025 N5  H17  SING N N 30  
PRD_001025 N6  C9   SING N N 31  
PRD_001025 N6  H18  SING N N 32  
PRD_001025 C9  C10  SING N N 33  
PRD_001025 C9  C11  SING N N 34  
PRD_001025 C9  H19  SING N N 35  
PRD_001025 C10 O3   DOUB N N 36  
PRD_001025 C11 S1   SING N N 37  
PRD_001025 C11 H20  SING N N 38  
PRD_001025 C11 H21  SING N N 39  
PRD_001025 N7  C12  SING N N 40  
PRD_001025 N7  H22  SING N N 41  
PRD_001025 C12 C13  SING N N 42  
PRD_001025 C12 C14  SING N N 43  
PRD_001025 C12 H23  SING N N 44  
PRD_001025 C13 O4   DOUB N N 45  
PRD_001025 C14 O5   SING N N 46  
PRD_001025 C14 C15  SING N N 47  
PRD_001025 C14 H24  SING N N 48  
PRD_001025 O5  H25  SING N N 49  
PRD_001025 C15 H26  SING N N 50  
PRD_001025 C15 H27  SING N N 51  
PRD_001025 C15 H28  SING N N 52  
PRD_001025 N9  C19  SING N N 53  
PRD_001025 C19 C18  SING N N 54  
PRD_001025 C18 C17  SING N N 55  
PRD_001025 C17 C16  SING N N 56  
PRD_001025 C16 N8   SING N N 57  
PRD_001025 N8  C20  SING N N 58  
PRD_001025 C20 C21  SING N N 59  
PRD_001025 O6  C21  DOUB N N 60  
PRD_001025 C16 H29  SING N N 61  
PRD_001025 C16 H30  SING N N 62  
PRD_001025 C17 H31  SING N N 63  
PRD_001025 C17 H32  SING N N 64  
PRD_001025 C18 H33  SING N N 65  
PRD_001025 C18 H34  SING N N 66  
PRD_001025 C19 H35  SING N N 67  
PRD_001025 C19 H36  SING N N 68  
PRD_001025 N9  H37  SING N N 69  
PRD_001025 N9  H38  SING N N 70  
PRD_001025 C20 H39  SING N N 71  
PRD_001025 C20 H40  SING N N 72  
PRD_001025 N10 C22  SING N N 73  
PRD_001025 N10 H41  SING N N 74  
PRD_001025 C22 C23  SING N N 75  
PRD_001025 C22 C24  SING N N 76  
PRD_001025 C22 H42  SING N N 77  
PRD_001025 C23 O7   DOUB N N 78  
PRD_001025 C24 O8   SING N N 79  
PRD_001025 C24 H43  SING N N 80  
PRD_001025 C24 H44  SING N N 81  
PRD_001025 O8  H45  SING N N 82  
PRD_001025 N11 C25  SING N N 83  
PRD_001025 N11 H46  SING N N 84  
PRD_001025 C25 C26  SING N N 85  
PRD_001025 C25 C27  SING N N 86  
PRD_001025 C25 H47  SING N N 87  
PRD_001025 C26 O9   DOUB N N 88  
PRD_001025 C27 C28  SING N N 89  
PRD_001025 C27 C29  SING N N 90  
PRD_001025 C27 H48  SING N N 91  
PRD_001025 C28 C30  SING N N 92  
PRD_001025 C28 H49  SING N N 93  
PRD_001025 C28 H50  SING N N 94  
PRD_001025 C29 H51  SING N N 95  
PRD_001025 C29 H52  SING N N 96  
PRD_001025 C29 H53  SING N N 97  
PRD_001025 C30 H54  SING N N 98  
PRD_001025 C30 H55  SING N N 99  
PRD_001025 C30 H56  SING N N 100 
PRD_001025 N12 C31  SING N N 101 
PRD_001025 N12 C35  SING N N 102 
PRD_001025 C31 C32  SING N N 103 
PRD_001025 C31 C33  SING N N 104 
PRD_001025 C31 H57  SING N N 105 
PRD_001025 C32 O10  DOUB N N 106 
PRD_001025 C33 C34  SING N N 107 
PRD_001025 C33 H58  SING N N 108 
PRD_001025 C33 H59  SING N N 109 
PRD_001025 C34 C35  SING N N 110 
PRD_001025 C34 H60  SING N N 111 
PRD_001025 C34 H61  SING N N 112 
PRD_001025 C35 H62  SING N N 113 
PRD_001025 C35 H63  SING N N 114 
PRD_001025 N13 C36  SING N N 115 
PRD_001025 N13 C40  SING N N 116 
PRD_001025 C36 C37  SING N N 117 
PRD_001025 C36 C38  SING N N 118 
PRD_001025 C36 H64  SING N N 119 
PRD_001025 C37 O11  DOUB N N 120 
PRD_001025 C38 C39  SING N N 121 
PRD_001025 C38 H65  SING N N 122 
PRD_001025 C38 H66  SING N N 123 
PRD_001025 C39 C40  SING N N 124 
PRD_001025 C39 H67  SING N N 125 
PRD_001025 C39 H68  SING N N 126 
PRD_001025 C40 H69  SING N N 127 
PRD_001025 C40 H70  SING N N 128 
PRD_001025 N14 C41  SING N N 129 
PRD_001025 N14 H71  SING N N 130 
PRD_001025 C41 C42  SING N N 131 
PRD_001025 C41 C43  SING N N 132 
PRD_001025 C41 H72  SING N N 133 
PRD_001025 C42 O12  DOUB N N 134 
PRD_001025 C43 C44  SING N N 135 
PRD_001025 C43 C45  SING N N 136 
PRD_001025 C43 H73  SING N N 137 
PRD_001025 C44 C46  SING N N 138 
PRD_001025 C44 H74  SING N N 139 
PRD_001025 C44 H75  SING N N 140 
PRD_001025 C45 H76  SING N N 141 
PRD_001025 C45 H77  SING N N 142 
PRD_001025 C45 H78  SING N N 143 
PRD_001025 C46 H79  SING N N 144 
PRD_001025 C46 H80  SING N N 145 
PRD_001025 C46 H81  SING N N 146 
PRD_001025 N15 C47  SING N N 147 
PRD_001025 N15 H82  SING N N 148 
PRD_001025 C47 C48  SING N N 149 
PRD_001025 C47 C49  SING N N 150 
PRD_001025 C47 H83  SING N N 151 
PRD_001025 C48 O13  DOUB N N 152 
PRD_001025 C49 S2   SING N N 153 
PRD_001025 C49 H84  SING N N 154 
PRD_001025 C49 H85  SING N N 155 
PRD_001025 N16 C50  SING N N 156 
PRD_001025 N16 H86  SING N N 157 
PRD_001025 C50 C51  SING N N 158 
PRD_001025 C50 C52  SING N N 159 
PRD_001025 C50 H87  SING N N 160 
PRD_001025 C51 O14  DOUB N N 161 
PRD_001025 C52 C53  SING N N 162 
PRD_001025 C52 H88  SING N N 163 
PRD_001025 C52 H89  SING N N 164 
PRD_001025 C53 C54  DOUB Y N 165 
PRD_001025 C53 C55  SING Y N 166 
PRD_001025 C54 C56  SING Y N 167 
PRD_001025 C54 H90  SING N N 168 
PRD_001025 C55 C57  DOUB Y N 169 
PRD_001025 C55 H91  SING N N 170 
PRD_001025 C56 C58  DOUB Y N 171 
PRD_001025 C56 H92  SING N N 172 
PRD_001025 C57 C58  SING Y N 173 
PRD_001025 C57 H93  SING N N 174 
PRD_001025 C58 H94  SING N N 175 
PRD_001025 N17 C59  SING N N 176 
PRD_001025 N17 C63  SING N N 177 
PRD_001025 C59 C60  SING N N 178 
PRD_001025 C59 C61  SING N N 179 
PRD_001025 C59 H95  SING N N 180 
PRD_001025 C60 O15  DOUB N N 181 
PRD_001025 C61 C62  SING N N 182 
PRD_001025 C61 H96  SING N N 183 
PRD_001025 C61 H97  SING N N 184 
PRD_001025 C62 C63  SING N N 185 
PRD_001025 C62 H98  SING N N 186 
PRD_001025 C62 H99  SING N N 187 
PRD_001025 C63 H100 SING N N 188 
PRD_001025 C63 H101 SING N N 189 
PRD_001025 N18 C64  SING N N 190 
PRD_001025 N18 H102 SING N N 191 
PRD_001025 C64 C65  SING N N 192 
PRD_001025 C64 C66  SING N N 193 
PRD_001025 C64 H103 SING N N 194 
PRD_001025 C65 O16  DOUB N N 195 
PRD_001025 C65 O19  SING N N 196 
PRD_001025 C66 C67  SING N N 197 
PRD_001025 C66 H104 SING N N 198 
PRD_001025 C66 H105 SING N N 199 
PRD_001025 C67 O17  DOUB N N 200 
PRD_001025 C67 O18  SING N N 201 
PRD_001025 O18 H106 SING N N 202 
PRD_001025 O19 H107 SING N N 203 
PRD_001025 C2  N2   SING N N 204 
PRD_001025 C4  N6   SING N N 205 
PRD_001025 C10 N7   SING N N 206 
PRD_001025 S1  S2   SING N N 207 
PRD_001025 C13 N8   SING N N 208 
PRD_001025 C21 N10  SING N N 209 
PRD_001025 C23 N11  SING N N 210 
PRD_001025 C26 N12  SING N N 211 
PRD_001025 C32 N13  SING N N 212 
PRD_001025 C37 N14  SING N N 213 
PRD_001025 C42 N15  SING N N 214 
PRD_001025 C48 N16  SING N N 215 
PRD_001025 C51 N17  SING N N 216 
PRD_001025 C60 N18  SING N N 217 
# 
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_001025 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CC(=O)O)C5N(C(=O)C(NC(=O)C1NC(=O)C(NC(=O)C3N(C(=O)C2N(C(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCCNC(=[NH2+])\N)CSSC1)C(O)C)CCCCN)CO)C(C)CC)CCC2)CCC3)C(C)CC)Cc4ccccc4)CCC5"                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_001025 InChI            InChI                1.03  "InChI=1S/C67H106N18O19S2/c1-6-36(3)52-61(98)78-44(57(94)75-41(29-39-17-9-8-10-18-39)62(99)83-26-14-20-46(83)59(96)76-42(66(103)104)30-51(90)91)34-105-106-35-45(77-55(92)40(73-49(88)31-69)19-13-24-72-67(70)71)58(95)81-54(38(5)87)64(101)82(25-12-11-23-68)32-50(89)74-43(33-86)56(93)80-53(37(4)7-2)65(102)85-28-16-22-48(85)63(100)84-27-15-21-47(84)60(97)79-52/h8-10,17-18,36-38,40-48,52-54,86-87H,6-7,11-16,19-35,68-69H2,1-5H3,(H,73,88)(H,74,89)(H,75,94)(H,76,96)(H,77,92)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,90,91)(H,103,104)(H4,70,71,72)/p+1/t36-,37-,38+,40-,41+,42?,43-,44-,45-,46?,47-,48?,52+,53+,54-/m0/s1" 
PRD_001025 InChIKey         InChI                1.03  LFXMVIOEQJYDQX-QMBWSJIISA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_001025 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CN(CCCCN)C(=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_001025 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)CN(CCCCN)C(=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_001025 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)CO)CCCCN)[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"                                                                                                                                                                                                                                                                                                                                                               
PRD_001025 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)C(C)CC)CO)CCCCN)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"                                                                                                                                                                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001025 
_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-{[(5aR,11R,14S,20S,23S,28R,31R,33aS)-18-(4-aminobutyl)-11,31-di[(2S)-butan-2-yl]-23-({glycyl-N~5~-[amino(iminio)methyl]-L-ornithyl}amino)-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-5,10,13,16,19,22,30,33-octaoxooctacosahydro-1H,5H,10H-dipyrrolo[2,1-j:2',1'-m][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-28-yl]carbonyl}-L-phenylalanylprolylaspartic acid
;
# 
