data_PRDCC_001059
# 
_chem_comp.id                                    PRD_001059 
_chem_comp.name                                  "Trypsin inhibitor 1" 
_chem_comp.formula                               "C71 H104 N19 O17 S2" 
_chem_comp.formula_weight                        1559.833 
_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_001059 N1   N1   N 0 1 N N N 24.329 0.337   14.141 6.923   -2.461  -3.099 GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_001059 C1   C1   C 0 1 N N N 24.773 -1.038  14.269 5.937   -3.490  -2.740 GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_001059 C2   C2   C 0 1 N N N 23.640 -2.043  14.167 5.792   -3.556  -1.241 GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_001059 O1   O1   O 0 1 N N N 23.878 -3.247  14.094 6.685   -4.001  -0.554 GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_001059 N2   N2   N 0 1 N N N 22.400 -1.560  14.168 4.640   -3.102  -0.697 PHE 2  N    polymer 1 1 5   ? ? ? 
PRD_001059 C3   C3   C 0 1 N N S 21.251 -2.452  14.042 4.428   -3.177  0.748  PHE 2  CA   polymer 1 1 6   ? ? ? 
PRD_001059 C4   C4   C 0 1 N N N 20.981 -2.687  12.558 2.955   -3.042  1.054  PHE 2  C    polymer 1 1 7   ? ? ? 
PRD_001059 O2   O2   O 0 1 N N N 21.091 -1.764  11.750 2.167   -2.803  0.163  PHE 2  O    polymer 1 1 8   ? ? ? 
PRD_001059 C5   C5   C 0 1 N N N 19.995 -1.854  14.688 5.188   -2.040  1.438  PHE 2  CB   polymer 1 1 9   ? ? ? 
PRD_001059 C6   C6   C 0 1 Y N N 20.107 -1.602  16.175 6.669   -2.237  1.244  PHE 2  CG   polymer 1 1 10  ? ? ? 
PRD_001059 C7   C7   C 0 1 Y N N 21.229 -1.979  16.903 7.302   -1.683  0.147  PHE 2  CD1  polymer 1 1 11  ? ? ? 
PRD_001059 C8   C8   C 0 1 Y N N 19.064 -0.991  16.850 7.397   -2.966  2.166  PHE 2  CD2  polymer 1 1 12  ? ? ? 
PRD_001059 C9   C9   C 0 1 Y N N 21.314 -1.729  18.268 8.660   -1.863  -0.032 PHE 2  CE1  polymer 1 1 13  ? ? ? 
PRD_001059 C10  C10  C 0 1 Y N N 19.141 -0.744  18.212 8.756   -3.145  1.988  PHE 2  CE2  polymer 1 1 14  ? ? ? 
PRD_001059 C11  C11  C 0 1 Y N N 20.266 -1.109  18.920 9.387   -2.596  0.887  PHE 2  CZ   polymer 1 1 15  ? ? ? 
PRD_001059 N3   N3   N 0 1 N N N 20.634 -3.921  12.199 2.532   -3.203  2.322  CYS 3  N    polymer 1 1 16  ? ? ? 
PRD_001059 C12  C12  C 0 1 N N R 20.292 -4.264  10.820 1.158   -2.918  2.724  CYS 3  CA   polymer 1 1 17  ? ? ? 
PRD_001059 C13  C13  C 0 1 N N N 19.008 -5.068  10.766 0.220   -3.999  2.270  CYS 3  C    polymer 1 1 18  ? ? ? 
PRD_001059 O3   O3   O 0 1 N N N 18.875 -6.065  11.473 0.647   -4.953  1.657  CYS 3  O    polymer 1 1 19  ? ? ? 
PRD_001059 C14  C14  C 0 1 N N N 21.387 -5.117  10.166 0.715   -1.565  2.170  CYS 3  CB   polymer 1 1 20  ? ? ? 
PRD_001059 S1   S1   S 0 1 N N N 22.975 -4.352  9.905  1.968   -0.315  2.592  CYS 3  SG   polymer 1 1 21  ? ? ? 
PRD_001059 N4   N4   N 0 1 N N N 18.087 -4.639  9.908  -1.090  -3.901  2.557  GLN 4  N    polymer 1 1 22  ? ? ? 
PRD_001059 C15  C15  C 0 1 N N S 16.943 -5.453  9.520  -2.042  -4.938  2.162  GLN 4  CA   polymer 1 1 23  ? ? ? 
PRD_001059 C16  C16  C 0 1 N N N 17.446 -6.589  8.632  -3.024  -4.367  1.172  GLN 4  C    polymer 1 1 24  ? ? ? 
PRD_001059 O4   O4   O 0 1 N N N 18.197 -6.367  7.675  -2.831  -3.264  0.699  GLN 4  O    polymer 1 1 25  ? ? ? 
PRD_001059 C17  C17  C 0 1 N N N 15.908 -4.594  8.800  -2.790  -5.423  3.406  GLN 4  CB   polymer 1 1 26  ? ? ? 
PRD_001059 C18  C18  C 0 1 N N N 15.234 -3.567  9.709  -1.807  -6.107  4.358  GLN 4  CG   polymer 1 1 27  ? ? ? 
PRD_001059 C19  C19  C 0 1 N N N 14.386 -2.575  8.939  -2.544  -6.584  5.583  GLN 4  CD   polymer 1 1 28  ? ? ? 
PRD_001059 O5   O5   O 0 1 N N N 14.797 -2.081  7.885  -3.738  -6.396  5.684  GLN 4  OE1  polymer 1 1 29  ? ? ? 
PRD_001059 N5   N5   N 0 1 N N N 13.192 -2.283  9.452  -1.876  -7.221  6.565  GLN 4  NE2  polymer 1 1 30  ? ? ? 
PRD_001059 N6   N6   N 0 1 N N N 17.040 -7.808  8.970  -4.111  -5.077  0.814  ARG 5  N    polymer 1 1 31  ? ? ? 
PRD_001059 C20  C20  C 0 1 N N S 17.714 -9.015  8.480  -5.022  -4.562  -0.209 ARG 5  CA   polymer 1 1 32  ? ? ? 
PRD_001059 C21  C21  C 0 1 N N N 17.207 -9.595  7.136  -5.837  -3.410  0.331  ARG 5  C    polymer 1 1 33  ? ? ? 
PRD_001059 O6   O6   O 0 1 N N N 17.108 -10.816 6.955  -6.249  -3.437  1.468  ARG 5  O    polymer 1 1 34  ? ? ? 
PRD_001059 C22  C22  C 0 1 N N N 17.766 -10.058 9.604  -5.965  -5.681  -0.658 ARG 5  CB   polymer 1 1 35  ? ? ? 
PRD_001059 C23  C23  C 0 1 N N N 18.802 -9.672  10.649 -5.158  -6.782  -1.349 ARG 5  CG   polymer 1 1 36  ? ? ? 
PRD_001059 C24  C24  C 0 1 N N N 18.794 -10.499 11.914 -6.101  -7.901  -1.797 ARG 5  CD   polymer 1 1 37  ? ? ? 
PRD_001059 N7   N7   N 0 1 N N N 19.964 -10.134 12.711 -5.328  -8.955  -2.459 ARG 5  NE   polymer 1 1 38  ? ? ? 
PRD_001059 C25  C25  C 0 1 N N N 20.272 -10.646 13.899 -5.962  -10.064 -2.946 ARG 5  CZ   polymer 1 1 39  ? ? ? 
PRD_001059 N8   N8   N 0 1 N N N 19.475 -11.544 14.461 -7.282  -10.187 -2.819 ARG 5  NH1  polymer 1 1 40  ? ? ? 
PRD_001059 N9   N9   N 1 1 N N N 21.366 -10.239 14.535 -5.259  -11.023 -3.548 ARG 5  NH2  polymer 1 1 41  ? ? ? 
PRD_001059 N10  N10  N 0 1 N N N 16.864 -8.714  6.200  -6.097  -2.363  -0.480 SER 6  N    polymer 1 1 42  ? ? ? 
PRD_001059 C26  C26  C 0 1 N N S 16.658 -9.117  4.813  -6.929  -1.237  -0.032 SER 6  CA   polymer 1 1 43  ? ? ? 
PRD_001059 C27  C27  C 0 1 N N N 18.012 -9.408  4.168  -7.516  -0.585  -1.258 SER 6  C    polymer 1 1 44  ? ? ? 
PRD_001059 O7   O7   O 0 1 N N N 19.060 -9.203  4.785  -7.609  -1.243  -2.279 SER 6  O    polymer 1 1 45  ? ? ? 
PRD_001059 C28  C28  C 0 1 N N N 15.912 -8.016  4.050  -6.060  -0.235  0.730  SER 6  CB   polymer 1 1 46  ? ? ? 
PRD_001059 O8   O8   O 0 1 N N N 16.543 -6.757  4.235  -5.570  -0.843  1.926  SER 6  OG   polymer 1 1 47  ? ? ? 
PRD_001059 N11  N11  N 0 1 N N N 18.008 -9.897  2.932  -7.952  0.687   -1.260 ILE 7  N    polymer 1 1 48  ? ? ? 
PRD_001059 C29  C29  C 0 1 N N S 19.264 -9.989  2.197  -8.298  1.315   -2.534 ILE 7  CA   polymer 1 1 49  ? ? ? 
PRD_001059 C30  C30  C 0 1 N N N 19.075 -9.346  0.821  -7.641  2.657   -2.681 ILE 7  C    polymer 1 1 50  ? ? ? 
PRD_001059 O9   O9   O 0 1 N N N 18.237 -9.793  0.036  -6.922  2.860   -3.650 ILE 7  O    polymer 1 1 51  ? ? ? 
PRD_001059 C31  C31  C 0 1 N N S 19.866 -11.445 2.171  -9.814  1.449   -2.664 ILE 7  CB   polymer 1 1 52  ? ? ? 
PRD_001059 C32  C32  C 0 1 N N N 21.325 -11.422 1.701  -10.456 0.062   -2.601 ILE 7  CG1  polymer 1 1 53  ? ? ? 
PRD_001059 C33  C33  C 0 1 N N N 18.999 -12.417 1.366  -10.155 2.108   -4.002 ILE 7  CG2  polymer 1 1 54  ? ? ? 
PRD_001059 C34  C34  C 0 1 N N N 22.088 -12.705 1.992  -11.980 0.204   -2.606 ILE 7  CD1  polymer 1 1 55  ? ? ? 
PRD_001059 N12  N12  N 0 1 N N N 19.810 -8.246  0.544  -7.812  3.645   -1.791 PRO 8  N    polymer 1 1 56  ? ? ? 
PRD_001059 C35  C35  C 0 1 N N S 20.722 -7.531  1.447  -7.263  5.005   -1.957 PRO 8  CA   polymer 1 1 57  ? ? ? 
PRD_001059 C36  C36  C 0 1 N N N 19.979 -6.913  2.628  -5.830  5.066   -1.535 PRO 8  C    polymer 1 1 58  ? ? ? 
PRD_001059 O10  O10  O 0 1 N N N 18.786 -6.602  2.527  -5.263  4.025   -1.259 PRO 8  O    polymer 1 1 59  ? ? ? 
PRD_001059 C37  C37  C 0 1 N N N 21.302 -6.426  0.556  -8.152  5.953   -1.144 PRO 8  CB   polymer 1 1 60  ? ? ? 
PRD_001059 C38  C38  C 0 1 N N N 20.272 -6.215  -0.492 -9.111  5.049   -0.347 PRO 8  CG   polymer 1 1 61  ? ? ? 
PRD_001059 C39  C39  C 0 1 N N N 19.700 -7.575  -0.761 -8.545  3.626   -0.523 PRO 8  CD   polymer 1 1 62  ? ? ? 
PRD_001059 N13  N13  N 0 1 N N N 20.666 -6.778  3.765  -5.129  6.210   -1.444 PRO 9  N    polymer 1 1 63  ? ? ? 
PRD_001059 C40  C40  C 0 1 N N S 20.033 -6.220  4.961  -3.674  6.311   -1.295 PRO 9  CA   polymer 1 1 64  ? ? ? 
PRD_001059 C41  C41  C 0 1 N N N 19.884 -4.711  4.872  -3.250  6.255   0.155  PRO 9  C    polymer 1 1 65  ? ? ? 
PRD_001059 O11  O11  O 0 1 N N N 20.483 -4.075  4.006  -4.028  6.684   0.980  PRO 9  O    polymer 1 1 66  ? ? ? 
PRD_001059 C42  C42  C 0 1 N N N 21.025 -6.580  6.068  -3.265  7.698   -1.834 PRO 9  CB   polymer 1 1 67  ? ? ? 
PRD_001059 C43  C43  C 0 1 N N N 22.350 -6.633  5.371  -4.526  8.558   -1.654 PRO 9  CG   polymer 1 1 68  ? ? ? 
PRD_001059 C44  C44  C 0 1 N N N 22.061 -7.190  4.008  -5.687  7.569   -1.473 PRO 9  CD   polymer 1 1 69  ? ? ? 
PRD_001059 N14  N14  N 0 1 N N N 19.089 -4.150  5.776  -2.048  5.742   0.464  ILE 10 N    polymer 1 1 70  ? ? ? 
PRD_001059 C45  C45  C 0 1 N N S 18.941 -2.709  5.873  -1.307  5.927   1.695  ILE 10 CA   polymer 1 1 71  ? ? ? 
PRD_001059 C46  C46  C 0 1 N N N 19.570 -2.302  7.194  -0.327  4.810   1.932  ILE 10 C    polymer 1 1 72  ? ? ? 
PRD_001059 O12  O12  O 0 1 N N N 19.040 -2.608  8.261  -0.636  3.937   2.721  ILE 10 O    polymer 1 1 73  ? ? ? 
PRD_001059 C47  C47  C 0 1 N N S 17.466 -2.298  5.835  -2.232  6.001   2.912  ILE 10 CB   polymer 1 1 74  ? ? ? 
PRD_001059 C48  C48  C 0 1 N N N 16.788 -2.889  4.590  -1.392  6.114   4.186  ILE 10 CG1  polymer 1 1 75  ? ? ? 
PRD_001059 C49  C49  C 0 1 N N N 17.342 -0.781  5.872  -3.090  4.735   2.978  ILE 10 CG2  polymer 1 1 76  ? ? ? 
PRD_001059 C50  C50  C 0 1 N N N 15.276 -2.779  4.590  -0.628  7.440   4.177  ILE 10 CD1  polymer 1 1 77  ? ? ? 
PRD_001059 N15  N15  N 0 1 N N N 20.719 -1.641  7.116  0.873   4.744   1.323  CYS 11 N    polymer 1 1 78  ? ? ? 
PRD_001059 C51  C51  C 0 1 N N R 21.501 -1.339  8.307  1.776   3.648   1.695  CYS 11 CA   polymer 1 1 79  ? ? ? 
PRD_001059 C52  C52  C 0 1 N N N 21.490 0.142   8.655  3.110   3.757   1.008  CYS 11 C    polymer 1 1 80  ? ? ? 
PRD_001059 O13  O13  O 0 1 N N N 21.324 1.003   7.787  3.471   4.804   0.521  CYS 11 O    polymer 1 1 81  ? ? ? 
PRD_001059 C53  C53  C 0 1 N N N 22.938 -1.849  8.164  1.117   2.310   1.356  CYS 11 CB   polymer 1 1 82  ? ? ? 
PRD_001059 S2   S2   S 0 1 N N N 23.082 -3.642  7.995  0.837   1.371   2.882  CYS 11 SG   polymer 1 1 83  ? ? ? 
PRD_001059 N16  N16  N 0 1 N N N 21.685 0.429   9.936  3.904   2.664   0.933  PHE 12 N    polymer 1 1 84  ? ? ? 
PRD_001059 C54  C54  C 0 1 N N S 21.581 1.787   10.446 5.302   2.757   0.499  PHE 12 CA   polymer 1 1 85  ? ? ? 
PRD_001059 C55  C55  C 0 1 N N N 22.857 2.161   11.207 5.433   2.412   -0.959 PHE 12 C    polymer 1 1 86  ? ? ? 
PRD_001059 O14  O14  O 0 1 N N N 23.597 1.280   11.647 4.458   2.026   -1.580 PHE 12 O    polymer 1 1 87  ? ? ? 
PRD_001059 C56  C56  C 0 1 N N N 20.333 1.903   11.331 6.122   1.770   1.340  PHE 12 CB   polymer 1 1 88  ? ? ? 
PRD_001059 C57  C57  C 0 1 Y N N 19.047 1.621   10.598 6.103   2.202   2.783  PHE 12 CG   polymer 1 1 89  ? ? ? 
PRD_001059 C58  C58  C 0 1 Y N N 18.594 0.320   10.435 5.112   1.742   3.630  PHE 12 CD1  polymer 1 1 90  ? ? ? 
PRD_001059 C59  C59  C 0 1 Y N N 18.303 2.654   10.057 7.080   3.055   3.262  PHE 12 CD2  polymer 1 1 91  ? ? ? 
PRD_001059 C60  C60  C 0 1 Y N N 17.423 0.057   9.748  5.095   2.139   4.954  PHE 12 CE1  polymer 1 1 92  ? ? ? 
PRD_001059 C61  C61  C 0 1 Y N N 17.127 2.399   9.372  7.062   3.453   4.586  PHE 12 CE2  polymer 1 1 93  ? ? ? 
PRD_001059 C62  C62  C 0 1 Y N N 16.684 1.099   9.220  6.068   2.996   5.431  PHE 12 CZ   polymer 1 1 94  ? ? ? 
PRD_001059 N17  N17  N 0 1 N N N 23.130 3.471   11.349 6.622   2.528   -1.584 PRO 13 N    polymer 1 1 95  ? ? ? 
PRD_001059 C63  C63  C 0 1 N N S 24.362 3.955   11.988 6.878   2.263   -3.004 PRO 13 CA   polymer 1 1 96  ? ? ? 
PRD_001059 C64  C64  C 0 1 N N N 24.641 3.383   13.379 7.158   0.794   -3.233 PRO 13 C    polymer 1 1 97  ? ? ? 
PRD_001059 O15  O15  O 0 1 N N N 25.806 3.300   13.770 7.024   -0.001  -2.330 PRO 13 O    polymer 1 1 98  ? ? ? 
PRD_001059 C65  C65  C 0 1 N N N 24.130 5.464   12.084 8.135   3.068   -3.398 PRO 13 CB   polymer 1 1 99  ? ? ? 
PRD_001059 C66  C66  C 0 1 N N N 23.261 5.768   10.922 8.873   3.308   -2.069 PRO 13 CG   polymer 1 1 100 ? ? ? 
PRD_001059 C67  C67  C 0 1 N N N 22.345 4.583   10.779 7.886   2.938   -0.953 PRO 13 CD   polymer 1 1 101 ? ? ? 
PRD_001059 N18  N18  N 0 1 N N N 23.599 3.007   14.114 7.551   0.422   -4.468 ASN 14 N    polymer 1 1 102 ? ? ? 
PRD_001059 C68  C68  C 0 1 N N S 23.783 2.440   15.449 7.893   -0.947  -4.825 ASN 14 CA   polymer 1 1 103 ? ? ? 
PRD_001059 C69  C69  C 0 1 N N N 24.206 0.972   15.419 6.868   -1.928  -4.336 ASN 14 C    polymer 1 1 104 ? ? ? 
PRD_001059 O16  O16  O 0 1 N N N 24.270 0.312   16.458 5.951   -2.245  -5.073 ASN 14 O    polymer 1 1 105 ? ? ? 
PRD_001059 C70  C70  C 0 1 N N N 22.521 2.618   16.299 9.276   -1.304  -4.282 ASN 14 CB   polymer 1 1 106 ? ? ? 
PRD_001059 C71  C71  C 0 1 N N N 21.287 2.003   15.658 10.318  -0.453  -4.960 ASN 14 CG   polymer 1 1 107 ? ? ? 
PRD_001059 O17  O17  O 0 1 N N N 21.381 1.203   14.726 9.985   0.360   -5.797 ASN 14 OD1  polymer 1 1 108 ? ? ? 
PRD_001059 N19  N19  N 0 1 N N N 20.117 2.373   16.164 11.618  -0.594  -4.638 ASN 14 ND2  polymer 1 1 109 ? ? ? 
PRD_001059 H1   H1   H 0 1 N N N 24.133 0.786   13.269 7.578   -2.178  -2.444 GLY 1  H    polymer 1 1 110 ? ? ? 
PRD_001059 H2   H2   H 0 1 N N N 25.499 -1.247  13.470 4.973   -3.229  -3.180 GLY 1  HA2  polymer 1 1 111 ? ? ? 
PRD_001059 H3   H3   H 0 1 N N N 25.260 -1.159  15.248 6.264   -4.456  -3.121 GLY 1  HA3  polymer 1 1 112 ? ? ? 
PRD_001059 H4   H4   H 0 1 N N N 22.253 -0.575  14.256 3.961   -2.717  -1.276 PHE 2  H    polymer 1 1 113 ? ? ? 
PRD_001059 H5   H5   H 0 1 N N N 21.473 -3.417  14.522 4.785   -4.135  1.123  PHE 2  HA   polymer 1 1 114 ? ? ? 
PRD_001059 H6   H6   H 0 1 N N N 19.779 -0.895  14.194 4.887   -1.087  1.005  PHE 2  HB2  polymer 1 1 115 ? ? ? 
PRD_001059 H7   H7   H 0 1 N N N 19.159 -2.550  14.521 4.957   -2.044  2.504  PHE 2  HB3  polymer 1 1 116 ? ? ? 
PRD_001059 H8   H8   H 0 1 N N N 22.047 -2.474  16.401 6.734   -1.110  -0.572 PHE 2  HD1  polymer 1 1 117 ? ? ? 
PRD_001059 H9   H9   H 0 1 N N N 18.176 -0.702  16.307 6.904   -3.394  3.026  PHE 2  HD2  polymer 1 1 118 ? ? ? 
PRD_001059 H10  H10  H 0 1 N N N 22.198 -2.019  18.817 9.155   -1.431  -0.890 PHE 2  HE1  polymer 1 1 119 ? ? ? 
PRD_001059 H11  H11  H 0 1 N N N 18.317 -0.264  18.720 9.324   -3.715  2.708  PHE 2  HE2  polymer 1 1 120 ? ? ? 
PRD_001059 H12  H12  H 0 1 N N N 20.328 -0.911  19.980 10.449  -2.737  0.748  PHE 2  HZ   polymer 1 1 121 ? ? ? 
PRD_001059 H13  H13  H 0 1 N N N 20.606 -4.637  12.896 3.163   -3.530  2.994  CYS 3  H    polymer 1 1 122 ? ? ? 
PRD_001059 H14  H14  H 0 1 N N N 20.162 -3.344  10.231 1.127   -2.859  3.821  CYS 3  HA   polymer 1 1 123 ? ? ? 
PRD_001059 H15  H15  H 0 1 N N N 21.546 -5.997  10.806 0.600   -1.620  1.090  CYS 3  HB2  polymer 1 1 124 ? ? ? 
PRD_001059 H16  H16  H 0 1 N N N 21.011 -5.441  9.184  -0.241  -1.284  2.617  CYS 3  HB3  polymer 1 1 125 ? ? ? 
PRD_001059 H17  H17  H 0 1 N N N 18.183 -3.725  9.515  -1.411  -3.118  3.035  GLN 4  H    polymer 1 1 126 ? ? ? 
PRD_001059 H18  H18  H 0 1 N N N 16.478 -5.887  10.417 -1.513  -5.773  1.708  GLN 4  HA   polymer 1 1 127 ? ? ? 
PRD_001059 H19  H19  H 0 1 N N N 16.409 -4.058  7.980  -3.250  -4.571  3.908  GLN 4  HB2  polymer 1 1 128 ? ? ? 
PRD_001059 H20  H20  H 0 1 N N N 15.133 -5.256  8.386  -3.564  -6.132  3.111  GLN 4  HB3  polymer 1 1 129 ? ? ? 
PRD_001059 H21  H21  H 0 1 N N N 14.591 -4.099  10.425 -1.348  -6.958  3.856  GLN 4  HG2  polymer 1 1 130 ? ? ? 
PRD_001059 H22  H22  H 0 1 N N N 16.013 -3.015  10.255 -1.033  -5.398  4.653  GLN 4  HG3  polymer 1 1 131 ? ? ? 
PRD_001059 H23  H23  H 0 0 N N N 12.589 -1.640  8.980  -0.922  -7.372  6.484  GLN 4  HE21 polymer 1 1 132 ? ? ? 
PRD_001059 H24  H24  H 0 0 N N N 12.899 -2.707  10.309 -2.351  -7.528  7.354  GLN 4  HE22 polymer 1 1 133 ? ? ? 
PRD_001059 H25  H25  H 0 1 N N N 16.251 -7.906  9.577  -4.290  -5.944  1.220  ARG 5  H    polymer 1 1 134 ? ? ? 
PRD_001059 H26  H26  H 0 1 N N N 18.760 -8.729  8.297  -4.442  -4.217  -1.068 ARG 5  HA   polymer 1 1 135 ? ? ? 
PRD_001059 H27  H27  H 0 1 N N N 16.778 -10.123 10.082 -6.475  -6.096  0.212  ARG 5  HB2  polymer 1 1 136 ? ? ? 
PRD_001059 H28  H28  H 0 1 N N N 18.031 -11.036 9.177  -6.701  -5.279  -1.354 ARG 5  HB3  polymer 1 1 137 ? ? ? 
PRD_001059 H29  H29  H 0 1 N N N 19.797 -9.766  10.190 -4.648  -6.367  -2.218 ARG 5  HG2  polymer 1 1 138 ? ? ? 
PRD_001059 H30  H30  H 0 1 N N N 18.625 -8.623  10.929 -4.422  -7.184  -0.653 ARG 5  HG3  polymer 1 1 139 ? ? ? 
PRD_001059 H31  H31  H 0 1 N N N 17.877 -10.295 12.486 -6.611  -8.316  -0.928 ARG 5  HD2  polymer 1 1 140 ? ? ? 
PRD_001059 H32  H32  H 0 1 N N N 18.837 -11.568 11.659 -6.837  -7.499  -2.493 ARG 5  HD3  polymer 1 1 141 ? ? ? 
PRD_001059 H33  H33  H 0 1 N N N 20.582 -9.445  12.333 -4.366  -8.866  -2.551 ARG 5  HE   polymer 1 1 142 ? ? ? 
PRD_001059 H34  H34  H 0 0 N N N 19.697 -11.915 15.363 -7.794  -9.489  -2.381 ARG 5  HH11 polymer 1 1 143 ? ? ? 
PRD_001059 H35  H35  H 0 0 N N N 18.652 -11.851 13.983 -7.732  -10.974 -3.165 ARG 5  HH12 polymer 1 1 144 ? ? ? 
PRD_001059 H36  H36  H 0 0 N N N 21.587 -10.610 15.437 -5.709  -11.810 -3.894 ARG 5  HH21 polymer 1 1 145 ? ? ? 
PRD_001059 H37  H37  H 0 0 N N N 21.968 -9.562  14.112 -4.298  -10.934 -3.640 ARG 5  HH22 polymer 1 1 146 ? ? ? 
PRD_001059 H38  H38  H 0 1 N N N 16.745 -7.754  6.453  -5.727  -2.354  -1.380 SER 6  H    polymer 1 1 147 ? ? ? 
PRD_001059 H39  H39  H 0 1 N N N 16.052 -10.034 4.784  -7.725  -1.601  0.613  SER 6  HA   polymer 1 1 148 ? ? ? 
PRD_001059 H40  H40  H 0 1 N N N 15.905 -8.262  2.978  -5.219  0.066   0.105  SER 6  HB2  polymer 1 1 149 ? ? ? 
PRD_001059 H41  H41  H 0 1 N N N 14.878 -7.959  4.420  -6.655  0.642   0.985  SER 6  HB3  polymer 1 1 150 ? ? ? 
PRD_001059 H42  H42  H 0 1 N N N 17.300 -6.695  3.664  -5.010  -0.264  2.461  SER 6  HG   polymer 1 1 151 ? ? ? 
PRD_001059 H43  H43  H 0 1 N N N 17.153 -10.199 2.511  -8.056  1.185   -0.437 ILE 7  H    polymer 1 1 152 ? ? ? 
PRD_001059 H44  H44  H 0 1 N N N 19.999 -9.369  2.731  -7.943  0.668   -3.348 ILE 7  HA   polymer 1 1 153 ? ? ? 
PRD_001059 H45  H45  H 0 1 N N N 19.869 -11.801 3.212  -10.196 2.064   -1.849 ILE 7  HB   polymer 1 1 154 ? ? ? 
PRD_001059 H46  H46  H 0 0 N N N 21.336 -11.252 0.614  -10.143 -0.523  -3.466 ILE 7  HG12 polymer 1 1 155 ? ? ? 
PRD_001059 H47  H47  H 0 0 N N N 21.839 -10.591 2.207  -10.141 -0.443  -1.687 ILE 7  HG13 polymer 1 1 156 ? ? ? 
PRD_001059 H48  H48  H 0 0 N N N 19.460 -13.416 1.378  -11.237 2.204   -4.095 ILE 7  HG21 polymer 1 1 157 ? ? ? 
PRD_001059 H49  H49  H 0 0 N N N 17.996 -12.471 1.814  -9.698  3.097   -4.047 ILE 7  HG22 polymer 1 1 158 ? ? ? 
PRD_001059 H50  H50  H 0 0 N N N 18.918 -12.063 0.328  -9.774  1.494   -4.818 ILE 7  HG23 polymer 1 1 159 ? ? ? 
PRD_001059 H51  H51  H 0 0 N N N 23.121 -12.609 1.626  -12.437 -0.785  -2.560 ILE 7  HD11 polymer 1 1 160 ? ? ? 
PRD_001059 H52  H52  H 0 0 N N N 22.099 -12.887 3.077  -12.293 0.789   -1.741 ILE 7  HD12 polymer 1 1 161 ? ? ? 
PRD_001059 H53  H53  H 0 0 N N N 21.596 -13.547 1.484  -12.295 0.708   -3.519 ILE 7  HD13 polymer 1 1 162 ? ? ? 
PRD_001059 H54  H54  H 0 1 N N N 21.525 -8.192  1.805  -7.345  5.273   -3.017 PRO 8  HA   polymer 1 1 163 ? ? ? 
PRD_001059 H55  H55  H 0 1 N N N 21.463 -5.504  1.134  -7.554  6.547   -0.458 PRO 8  HB2  polymer 1 1 164 ? ? ? 
PRD_001059 H56  H56  H 0 1 N N N 22.253 -6.748  0.107  -8.722  6.598   -1.814 PRO 8  HB3  polymer 1 1 165 ? ? ? 
PRD_001059 H57  H57  H 0 1 N N N 19.489 -5.532  -0.131 -9.109  5.328   0.703  PRO 8  HG2  polymer 1 1 166 ? ? ? 
PRD_001059 H58  H58  H 0 1 N N N 20.728 -5.801  -1.403 -10.114 5.104   -0.764 PRO 8  HG3  polymer 1 1 167 ? ? ? 
PRD_001059 H59  H59  H 0 1 N N N 20.284 -8.105  -1.528 -9.355  2.908   -0.535 PRO 8  HD2  polymer 1 1 168 ? ? ? 
PRD_001059 H60  H60  H 0 1 N N N 18.650 -7.506  -1.082 -7.859  3.409   0.298  PRO 8  HD3  polymer 1 1 169 ? ? ? 
PRD_001059 H61  H61  H 0 1 N N N 19.058 -6.692  5.154  -3.178  5.535   -1.874 PRO 9  HA   polymer 1 1 170 ? ? ? 
PRD_001059 H62  H62  H 0 1 N N N 21.028 -5.811  6.854  -2.448  8.101   -1.235 PRO 9  HB2  polymer 1 1 171 ? ? ? 
PRD_001059 H63  H63  H 0 1 N N N 20.778 -7.556  6.511  -2.983  7.636   -2.881 PRO 9  HB3  polymer 1 1 172 ? ? ? 
PRD_001059 H64  H64  H 0 1 N N N 22.783 -5.625  5.291  -4.426  9.177   -0.762 PRO 9  HG2  polymer 1 1 173 ? ? ? 
PRD_001059 H65  H65  H 0 1 N N N 23.045 -7.289  5.915  -4.688  9.181   -2.530 PRO 9  HG3  polymer 1 1 174 ? ? ? 
PRD_001059 H66  H66  H 0 1 N N N 22.156 -8.286  4.001  -6.387  7.668   -2.299 PRO 9  HD2  polymer 1 1 175 ? ? ? 
PRD_001059 H67  H67  H 0 1 N N N 22.737 -6.759  3.254  -6.193  7.779   -0.529 PRO 9  HD3  polymer 1 1 176 ? ? ? 
PRD_001059 H68  H68  H 0 1 N N N 18.579 -4.735  6.406  -1.621  5.185   -0.236 ILE 10 H    polymer 1 1 177 ? ? ? 
PRD_001059 H69  H69  H 0 1 N N N 19.475 -2.215  5.048  -0.741  6.864   1.631  ILE 10 HA   polymer 1 1 178 ? ? ? 
PRD_001059 H70  H70  H 0 1 N N N 16.969 -2.709  6.726  -2.879  6.874   2.825  ILE 10 HB   polymer 1 1 179 ? ? ? 
PRD_001059 H71  H71  H 0 0 N N N 17.172 -2.360  3.705  -2.045  6.077   5.057  ILE 10 HG12 polymer 1 1 180 ? ? ? 
PRD_001059 H72  H72  H 0 0 N N N 17.056 -3.954  4.525  -0.683  5.287   4.228  ILE 10 HG13 polymer 1 1 181 ? ? ? 
PRD_001059 H73  H73  H 0 0 N N N 16.279 -0.499  5.844  -2.458  3.881   3.223  ILE 10 HG21 polymer 1 1 182 ? ? ? 
PRD_001059 H74  H74  H 0 0 N N N 17.799 -0.398  6.797  -3.854  4.854   3.746  ILE 10 HG22 polymer 1 1 183 ? ? ? 
PRD_001059 H75  H75  H 0 0 N N N 17.859 -0.350  5.002  -3.568  4.569   2.013  ILE 10 HG23 polymer 1 1 184 ? ? ? 
PRD_001059 H76  H76  H 0 0 N N N 14.875 -3.224  3.667  0.025   7.477   3.305  ILE 10 HD11 polymer 1 1 185 ? ? ? 
PRD_001059 H77  H77  H 0 0 N N N 14.870 -3.313  5.461  -1.337  8.267   4.135  ILE 10 HD12 polymer 1 1 186 ? ? ? 
PRD_001059 H78  H78  H 0 0 N N N 14.986 -1.719  4.642  -0.030  7.521   5.084  ILE 10 HD13 polymer 1 1 187 ? ? ? 
PRD_001059 H79  H79  H 0 1 N N N 21.054 -1.345  6.222  1.127   5.394   0.655  CYS 11 H    polymer 1 1 188 ? ? ? 
PRD_001059 H80  H80  H 0 1 N N N 21.050 -1.876  9.155  1.949   3.689   2.779  CYS 11 HA   polymer 1 1 189 ? ? ? 
PRD_001059 H81  H81  H 0 1 N N N 23.381 -1.383  7.272  0.165   2.491   0.857  CYS 11 HB2  polymer 1 1 190 ? ? ? 
PRD_001059 H82  H82  H 0 1 N N N 23.502 -1.541  9.057  1.767   1.739   0.693  CYS 11 HB3  polymer 1 1 191 ? ? ? 
PRD_001059 H83  H83  H 0 1 N N N 21.910 -0.311  10.570 3.547   1.787   1.163  PHE 12 H    polymer 1 1 192 ? ? ? 
PRD_001059 H84  H84  H 0 1 N N N 21.468 2.483   9.602  5.665   3.767   0.675  PHE 12 HA   polymer 1 1 193 ? ? ? 
PRD_001059 H85  H85  H 0 1 N N N 20.426 1.185   12.159 5.690   0.772   1.254  PHE 12 HB2  polymer 1 1 194 ? ? ? 
PRD_001059 H86  H86  H 0 1 N N N 20.286 2.925   11.735 7.151   1.752   0.979  PHE 12 HB3  polymer 1 1 195 ? ? ? 
PRD_001059 H87  H87  H 0 1 N N N 19.163 -0.498  10.850 4.351   1.072   3.257  PHE 12 HD1  polymer 1 1 196 ? ? ? 
PRD_001059 H88  H88  H 0 1 N N N 18.644 3.673   10.170 7.857   3.411   2.602  PHE 12 HD2  polymer 1 1 197 ? ? ? 
PRD_001059 H89  H89  H 0 1 N N N 17.086 -0.962  9.624  4.320   1.780   5.615  PHE 12 HE1  polymer 1 1 198 ? ? ? 
PRD_001059 H90  H90  H 0 1 N N N 16.556 3.216   8.957  7.826   4.119   4.960  PHE 12 HE2  polymer 1 1 199 ? ? ? 
PRD_001059 H91  H91  H 0 1 N N N 15.764 0.898   8.691  6.054   3.307   6.465  PHE 12 HZ   polymer 1 1 200 ? ? ? 
PRD_001059 H92  H92  H 0 1 N N N 25.227 3.762   11.336 6.035   2.578   -3.611 PRO 13 HA   polymer 1 1 201 ? ? ? 
PRD_001059 H93  H93  H 0 1 N N N 23.627 5.723   13.027 8.762   2.491   -4.077 PRO 13 HB2  polymer 1 1 202 ? ? ? 
PRD_001059 H94  H94  H 0 1 N N N 25.082 6.011   12.014 7.853   4.017   -3.853 PRO 13 HB3  polymer 1 1 203 ? ? ? 
PRD_001059 H95  H95  H 0 1 N N N 22.679 6.683   11.107 9.753   2.667   -2.011 PRO 13 HG2  polymer 1 1 204 ? ? ? 
PRD_001059 H96  H96  H 0 1 N N N 23.867 5.897   10.013 9.166   4.353   -1.983 PRO 13 HG3  polymer 1 1 205 ? ? ? 
PRD_001059 H97  H97  H 0 1 N N N 22.107 4.395   9.722  7.721   3.796   -0.303 PRO 13 HD2  polymer 1 1 206 ? ? ? 
PRD_001059 H98  H98  H 0 1 N N N 21.413 4.736   11.343 8.296   2.106   -0.374 PRO 13 HD3  polymer 1 1 207 ? ? ? 
PRD_001059 H99  H99  H 0 1 N N N 22.675 3.114   13.748 7.603   1.107   -5.161 ASN 14 H    polymer 1 1 208 ? ? ? 
PRD_001059 H100 H100 H 0 1 N N N 24.589 2.999   15.946 7.931   -1.015  -5.922 ASN 14 HA   polymer 1 1 209 ? ? ? 
PRD_001059 H101 H101 H 0 1 N N N 22.685 2.140   17.276 9.302   -1.123  -3.207 ASN 14 HB2  polymer 1 1 210 ? ? ? 
PRD_001059 H102 H102 H 0 1 N N N 22.343 3.694   16.443 9.483   -2.356  -4.478 ASN 14 HB3  polymer 1 1 211 ? ? ? 
PRD_001059 H103 H103 H 0 0 N N N 19.269 1.999   15.788 11.884  -1.245  -3.969 ASN 14 HD21 polymer 1 1 212 ? ? ? 
PRD_001059 H104 H104 H 0 0 N N N 20.084 3.025   16.921 12.289  -0.046  -5.075 ASN 14 HD22 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_001059 N1  C1   SING N N 1   
PRD_001059 N1  H1   SING N N 2   
PRD_001059 C1  C2   SING N N 3   
PRD_001059 C1  H2   SING N N 4   
PRD_001059 C1  H3   SING N N 5   
PRD_001059 C2  O1   DOUB N N 6   
PRD_001059 N2  C3   SING N N 7   
PRD_001059 N2  H4   SING N N 8   
PRD_001059 C3  C4   SING N N 9   
PRD_001059 C3  C5   SING N N 10  
PRD_001059 C3  H5   SING N N 11  
PRD_001059 C4  O2   DOUB N N 12  
PRD_001059 C5  C6   SING N N 13  
PRD_001059 C5  H6   SING N N 14  
PRD_001059 C5  H7   SING N N 15  
PRD_001059 C6  C7   DOUB Y N 16  
PRD_001059 C6  C8   SING Y N 17  
PRD_001059 C7  C9   SING Y N 18  
PRD_001059 C7  H8   SING N N 19  
PRD_001059 C8  C10  DOUB Y N 20  
PRD_001059 C8  H9   SING N N 21  
PRD_001059 C9  C11  DOUB Y N 22  
PRD_001059 C9  H10  SING N N 23  
PRD_001059 C10 C11  SING Y N 24  
PRD_001059 C10 H11  SING N N 25  
PRD_001059 C11 H12  SING N N 26  
PRD_001059 N3  C12  SING N N 27  
PRD_001059 N3  H13  SING N N 28  
PRD_001059 C12 C13  SING N N 29  
PRD_001059 C12 C14  SING N N 30  
PRD_001059 C12 H14  SING N N 31  
PRD_001059 C13 O3   DOUB N N 32  
PRD_001059 C14 S1   SING N N 33  
PRD_001059 C14 H15  SING N N 34  
PRD_001059 C14 H16  SING N N 35  
PRD_001059 N4  C15  SING N N 36  
PRD_001059 N4  H17  SING N N 37  
PRD_001059 C15 C16  SING N N 38  
PRD_001059 C15 C17  SING N N 39  
PRD_001059 C15 H18  SING N N 40  
PRD_001059 C16 O4   DOUB N N 41  
PRD_001059 C17 C18  SING N N 42  
PRD_001059 C17 H19  SING N N 43  
PRD_001059 C17 H20  SING N N 44  
PRD_001059 C18 C19  SING N N 45  
PRD_001059 C18 H21  SING N N 46  
PRD_001059 C18 H22  SING N N 47  
PRD_001059 C19 O5   DOUB N N 48  
PRD_001059 C19 N5   SING N N 49  
PRD_001059 N5  H23  SING N N 50  
PRD_001059 N5  H24  SING N N 51  
PRD_001059 N6  C20  SING N N 52  
PRD_001059 N6  H25  SING N N 53  
PRD_001059 C20 C21  SING N N 54  
PRD_001059 C20 C22  SING N N 55  
PRD_001059 C20 H26  SING N N 56  
PRD_001059 C21 O6   DOUB N N 57  
PRD_001059 C22 C23  SING N N 58  
PRD_001059 C22 H27  SING N N 59  
PRD_001059 C22 H28  SING N N 60  
PRD_001059 C23 C24  SING N N 61  
PRD_001059 C23 H29  SING N N 62  
PRD_001059 C23 H30  SING N N 63  
PRD_001059 C24 N7   SING N N 64  
PRD_001059 C24 H31  SING N N 65  
PRD_001059 C24 H32  SING N N 66  
PRD_001059 N7  C25  SING N N 67  
PRD_001059 N7  H33  SING N N 68  
PRD_001059 C25 N8   SING N N 69  
PRD_001059 C25 N9   DOUB N N 70  
PRD_001059 N8  H34  SING N N 71  
PRD_001059 N8  H35  SING N N 72  
PRD_001059 N9  H36  SING N N 73  
PRD_001059 N9  H37  SING N N 74  
PRD_001059 N10 C26  SING N N 75  
PRD_001059 N10 H38  SING N N 76  
PRD_001059 C26 C27  SING N N 77  
PRD_001059 C26 C28  SING N N 78  
PRD_001059 C26 H39  SING N N 79  
PRD_001059 C27 O7   DOUB N N 80  
PRD_001059 C28 O8   SING N N 81  
PRD_001059 C28 H40  SING N N 82  
PRD_001059 C28 H41  SING N N 83  
PRD_001059 O8  H42  SING N N 84  
PRD_001059 N11 C29  SING N N 85  
PRD_001059 N11 H43  SING N N 86  
PRD_001059 C29 C30  SING N N 87  
PRD_001059 C29 C31  SING N N 88  
PRD_001059 C29 H44  SING N N 89  
PRD_001059 C30 O9   DOUB N N 90  
PRD_001059 C31 C32  SING N N 91  
PRD_001059 C31 C33  SING N N 92  
PRD_001059 C31 H45  SING N N 93  
PRD_001059 C32 C34  SING N N 94  
PRD_001059 C32 H46  SING N N 95  
PRD_001059 C32 H47  SING N N 96  
PRD_001059 C33 H48  SING N N 97  
PRD_001059 C33 H49  SING N N 98  
PRD_001059 C33 H50  SING N N 99  
PRD_001059 C34 H51  SING N N 100 
PRD_001059 C34 H52  SING N N 101 
PRD_001059 C34 H53  SING N N 102 
PRD_001059 N12 C35  SING N N 103 
PRD_001059 N12 C39  SING N N 104 
PRD_001059 C35 C36  SING N N 105 
PRD_001059 C35 C37  SING N N 106 
PRD_001059 C35 H54  SING N N 107 
PRD_001059 C36 O10  DOUB N N 108 
PRD_001059 C37 C38  SING N N 109 
PRD_001059 C37 H55  SING N N 110 
PRD_001059 C37 H56  SING N N 111 
PRD_001059 C38 C39  SING N N 112 
PRD_001059 C38 H57  SING N N 113 
PRD_001059 C38 H58  SING N N 114 
PRD_001059 C39 H59  SING N N 115 
PRD_001059 C39 H60  SING N N 116 
PRD_001059 N13 C40  SING N N 117 
PRD_001059 N13 C44  SING N N 118 
PRD_001059 C40 C41  SING N N 119 
PRD_001059 C40 C42  SING N N 120 
PRD_001059 C40 H61  SING N N 121 
PRD_001059 C41 O11  DOUB N N 122 
PRD_001059 C42 C43  SING N N 123 
PRD_001059 C42 H62  SING N N 124 
PRD_001059 C42 H63  SING N N 125 
PRD_001059 C43 C44  SING N N 126 
PRD_001059 C43 H64  SING N N 127 
PRD_001059 C43 H65  SING N N 128 
PRD_001059 C44 H66  SING N N 129 
PRD_001059 C44 H67  SING N N 130 
PRD_001059 N14 C45  SING N N 131 
PRD_001059 N14 H68  SING N N 132 
PRD_001059 C45 C46  SING N N 133 
PRD_001059 C45 C47  SING N N 134 
PRD_001059 C45 H69  SING N N 135 
PRD_001059 C46 O12  DOUB N N 136 
PRD_001059 C47 C48  SING N N 137 
PRD_001059 C47 C49  SING N N 138 
PRD_001059 C47 H70  SING N N 139 
PRD_001059 C48 C50  SING N N 140 
PRD_001059 C48 H71  SING N N 141 
PRD_001059 C48 H72  SING N N 142 
PRD_001059 C49 H73  SING N N 143 
PRD_001059 C49 H74  SING N N 144 
PRD_001059 C49 H75  SING N N 145 
PRD_001059 C50 H76  SING N N 146 
PRD_001059 C50 H77  SING N N 147 
PRD_001059 C50 H78  SING N N 148 
PRD_001059 N15 C51  SING N N 149 
PRD_001059 N15 H79  SING N N 150 
PRD_001059 C51 C52  SING N N 151 
PRD_001059 C51 C53  SING N N 152 
PRD_001059 C51 H80  SING N N 153 
PRD_001059 C52 O13  DOUB N N 154 
PRD_001059 C53 S2   SING N N 155 
PRD_001059 C53 H81  SING N N 156 
PRD_001059 C53 H82  SING N N 157 
PRD_001059 N16 C54  SING N N 158 
PRD_001059 N16 H83  SING N N 159 
PRD_001059 C54 C55  SING N N 160 
PRD_001059 C54 C56  SING N N 161 
PRD_001059 C54 H84  SING N N 162 
PRD_001059 C55 O14  DOUB N N 163 
PRD_001059 C56 C57  SING N N 164 
PRD_001059 C56 H85  SING N N 165 
PRD_001059 C56 H86  SING N N 166 
PRD_001059 C57 C58  DOUB Y N 167 
PRD_001059 C57 C59  SING Y N 168 
PRD_001059 C58 C60  SING Y N 169 
PRD_001059 C58 H87  SING N N 170 
PRD_001059 C59 C61  DOUB Y N 171 
PRD_001059 C59 H88  SING N N 172 
PRD_001059 C60 C62  DOUB Y N 173 
PRD_001059 C60 H89  SING N N 174 
PRD_001059 C61 C62  SING Y N 175 
PRD_001059 C61 H90  SING N N 176 
PRD_001059 C62 H91  SING N N 177 
PRD_001059 N17 C63  SING N N 178 
PRD_001059 N17 C67  SING N N 179 
PRD_001059 C63 C64  SING N N 180 
PRD_001059 C63 C65  SING N N 181 
PRD_001059 C63 H92  SING N N 182 
PRD_001059 C64 O15  DOUB N N 183 
PRD_001059 C65 C66  SING N N 184 
PRD_001059 C65 H93  SING N N 185 
PRD_001059 C65 H94  SING N N 186 
PRD_001059 C66 C67  SING N N 187 
PRD_001059 C66 H95  SING N N 188 
PRD_001059 C66 H96  SING N N 189 
PRD_001059 C67 H97  SING N N 190 
PRD_001059 C67 H98  SING N N 191 
PRD_001059 N18 C68  SING N N 192 
PRD_001059 N18 H99  SING N N 193 
PRD_001059 C68 C69  SING N N 194 
PRD_001059 C68 C70  SING N N 195 
PRD_001059 C68 H100 SING N N 196 
PRD_001059 C69 O16  DOUB N N 197 
PRD_001059 C70 C71  SING N N 198 
PRD_001059 C70 H101 SING N N 199 
PRD_001059 C70 H102 SING N N 200 
PRD_001059 C71 O17  DOUB N N 201 
PRD_001059 C71 N19  SING N N 202 
PRD_001059 N19 H103 SING N N 203 
PRD_001059 N19 H104 SING N N 204 
PRD_001059 N1  C69  SING N N 205 
PRD_001059 C2  N2   SING N N 206 
PRD_001059 C4  N3   SING N N 207 
PRD_001059 C13 N4   SING N N 208 
PRD_001059 S1  S2   SING N N 209 
PRD_001059 C16 N6   SING N N 210 
PRD_001059 C21 N10  SING N N 211 
PRD_001059 C27 N11  SING N N 212 
PRD_001059 C30 N12  SING N N 213 
PRD_001059 C36 N13  SING N N 214 
PRD_001059 C41 N14  SING N N 215 
PRD_001059 C46 N15  SING N N 216 
PRD_001059 C52 N16  SING N N 217 
PRD_001059 C55 N17  SING N N 218 
PRD_001059 C64 N18  SING N N 219 
# 
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_001059 SMILES           ACDLabs              12.01 "O=C3N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6C(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC3Cc4ccccc4)CSSC5)C(CC)C)CCC6)C(CC)C)CO)CCCNC(\N)=[NH2+])CCC(=O)N)Cc7ccccc7)CC(=O)N"                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_001059 InChI            InChI                1.03  "InChI=1S/C71H103N19O17S2/c1-5-38(3)56-67(104)85-49-37-109-108-36-48(84-61(98)44(31-40-17-9-7-10-18-40)78-55(94)34-77-58(95)45(33-54(73)93)81-65(102)50-22-14-28-88(50)68(105)46(82-64(49)101)32-41-19-11-8-12-20-41)63(100)80-43(25-26-53(72)92)60(97)79-42(21-13-27-76-71(74)75)59(96)83-47(35-91)62(99)87-57(39(4)6-2)70(107)90-30-16-24-52(90)69(106)89-29-15-23-51(89)66(103)86-56/h7-12,17-20,38-39,42-52,56-57,91H,5-6,13-16,21-37H2,1-4H3,(H2,72,92)(H2,73,93)(H,77,95)(H,78,94)(H,79,97)(H,80,100)(H,81,102)(H,82,101)(H,83,96)(H,84,98)(H,85,104)(H,86,103)(H,87,99)(H4,74,75,76)/p+1/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1" 
PRD_001059 InChIKey         InChI                1.03  FJTBQBONDOLJCC-BDKLWRPMSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_001059 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)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)N4)[C@@H](C)CC"                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001059 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH]4CSSC[CH](NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N6CCC[CH]6C(=O)N[CH](CC(N)=O)C(=O)NCC(=O)N[CH](Cc7ccccc7)C(=O)N4)[CH](C)CC"                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_001059 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)N)Cc7ccccc7"                                                                                                                                                                                                                                                                                                                                                                                           
PRD_001059 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)N)Cc7ccccc7"                                                                                                                                                                                                                                                                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001059 
_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        "amino({3-[(6S,9S,12S,15S,18R,21S,27S,29aS,35S,38R,41S,43aS,48aS)-27-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-21,35-dibenzyl-6,41-di[(2S)-butan-2-yl]-9-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34,37,40,43,48-tetradecaoxohexatetracontahydro-1H,5H-18,38-(methanodithiomethano)tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-12-yl]propyl}amino)methaniminium" 
# 
