data_PRDCC_001091
# 
_chem_comp.id                                    PRD_001091 
_chem_comp.name                                  "monomeric peptide inhibitor" 
_chem_comp.formula                               "C72 H103 N19 O16 S2" 
_chem_comp.formula_weight                        1554.836 
_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_001091 C1   C1   C 0 1 N N N 14.462 85.418 50.580 11.491  0.443   1.008  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_001091 O1   O1   O 0 1 N N N 15.559 85.635 50.059 10.561  -0.132  1.534  ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_001091 C2   C2   C 0 1 N N N 13.171 85.883 49.973 12.851  0.426   1.657  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_001091 N1   N1   N 0 1 N N N 14.306 84.647 51.649 11.309  1.091   -0.159 ARG 2  N    polymer 1 1 4   ? ? ? 
PRD_001091 C3   C3   C 0 1 N N S 15.360 83.841 52.251 9.988   1.102   -0.793 ARG 2  CA   polymer 1 1 5   ? ? ? 
PRD_001091 C4   C4   C 0 1 N N N 15.636 82.592 51.409 8.989   1.740   0.138  ARG 2  C    polymer 1 1 6   ? ? ? 
PRD_001091 O2   O2   O 0 1 N N N 14.749 81.756 51.212 9.229   1.816   1.325  ARG 2  O    polymer 1 1 7   ? ? ? 
PRD_001091 C5   C5   C 0 1 N N N 14.947 83.440 53.670 9.556   -0.334  -1.097 ARG 2  CB   polymer 1 1 8   ? ? ? 
PRD_001091 C6   C6   C 0 1 N N N 16.089 83.315 54.666 10.499  -0.941  -2.137 ARG 2  CG   polymer 1 1 9   ? ? ? 
PRD_001091 C7   C7   C 0 1 N N N 16.154 84.522 55.590 10.068  -2.377  -2.441 ARG 2  CD   polymer 1 1 10  ? ? ? 
PRD_001091 N2   N2   N 0 1 N N N 17.277 84.420 56.522 10.971  -2.958  -3.438 ARG 2  NE   polymer 1 1 11  ? ? ? 
PRD_001091 C8   C8   C 0 1 N N N 17.693 85.398 57.324 10.780  -4.242  -3.867 ARG 2  CZ   polymer 1 1 12  ? ? ? 
PRD_001091 N3   N3   N 0 1 N N N 17.085 86.581 57.327 9.772   -4.965  -3.380 ARG 2  NH1  polymer 1 1 13  ? ? ? 
PRD_001091 N4   N4   N 1 1 N N N 18.730 85.191 58.126 11.601  -4.771  -4.773 ARG 2  NH2  polymer 1 1 14  ? ? ? 
PRD_001091 N5   N5   N 0 1 N N N 16.867 82.475 50.914 7.831   2.227   -0.348 PHE 3  N    polymer 1 1 15  ? ? ? 
PRD_001091 C9   C9   C 0 1 N N S 17.281 81.330 50.099 6.860   2.848   0.557  PHE 3  CA   polymer 1 1 16  ? ? ? 
PRD_001091 C10  C10  C 0 1 N N N 18.599 80.718 50.569 5.480   2.749   -0.042 PHE 3  C    polymer 1 1 17  ? ? ? 
PRD_001091 O3   O3   O 0 1 N N N 19.567 81.431 50.841 5.324   2.213   -1.118 PHE 3  O    polymer 1 1 18  ? ? ? 
PRD_001091 C11  C11  C 0 1 N N N 17.384 81.723 48.622 7.222   4.320   0.762  PHE 3  CB   polymer 1 1 19  ? ? ? 
PRD_001091 C12  C12  C 0 1 Y N N 16.055 81.877 47.942 8.548   4.417   1.472  PHE 3  CG   polymer 1 1 20  ? ? ? 
PRD_001091 C13  C13  C 0 1 Y N N 15.441 80.785 47.335 9.721   4.469   0.742  PHE 3  CD1  polymer 1 1 21  ? ? ? 
PRD_001091 C14  C14  C 0 1 Y N N 15.413 83.113 47.910 8.591   4.459   2.853  PHE 3  CD2  polymer 1 1 22  ? ? ? 
PRD_001091 C15  C15  C 0 1 Y N N 14.207 80.920 46.705 10.937  4.557   1.394  PHE 3  CE1  polymer 1 1 23  ? ? ? 
PRD_001091 C16  C16  C 0 1 Y N N 14.177 83.259 47.282 9.807   4.548   3.505  PHE 3  CE2  polymer 1 1 24  ? ? ? 
PRD_001091 C17  C17  C 0 1 Y N N 13.573 82.160 46.678 10.980  4.595   2.775  PHE 3  CZ   polymer 1 1 25  ? ? ? 
PRD_001091 O4   O4   O 0 1 N N N 19.391 76.897 49.460 2.261   4.626   1.702  LE1 4  O    polymer 1 1 26  ? ? ? 
PRD_001091 C18  C18  C 0 1 N N N 20.363 77.551 49.799 2.233   4.305   0.533  LE1 4  C    polymer 1 1 27  ? ? ? 
PRD_001091 C19  C19  C 0 1 N N R 20.188 78.634 50.838 3.080   3.161   0.037  LE1 4  CA   polymer 1 1 28  ? ? ? 
PRD_001091 N6   N6   N 0 1 N N N 19.084 79.502 50.327 4.421   3.257   0.619  LE1 4  N    polymer 1 1 29  ? ? ? 
PRD_001091 C20  C20  C 0 1 N N N 19.888 78.088 52.242 2.435   1.837   0.455  LE1 4  CB   polymer 1 1 30  ? ? ? 
PRD_001091 C21  C21  C 0 1 N N N 20.088 79.135 53.333 2.192   0.975   -0.785 LE1 4  C9   polymer 1 1 31  ? ? ? 
PRD_001091 C22  C22  C 0 1 N N N 20.760 76.889 52.625 1.102   2.117   1.152  LE1 4  C8   polymer 1 1 32  ? ? ? 
PRD_001091 S1   S1   S 0 1 N N N 18.177 77.617 52.392 3.543   0.960   1.596  LE1 4  SG   polymer 1 1 33  ? ? ? 
PRD_001091 N7   N7   N 0 1 N N N 21.576 77.615 49.249 1.433   4.971   -0.342 THR 5  N    polymer 1 1 34  ? ? ? 
PRD_001091 C23  C23  C 0 1 N N S 22.296 76.635 48.439 0.635   6.089   0.198  THR 5  CA   polymer 1 1 35  ? ? ? 
PRD_001091 C24  C24  C 0 1 N N N 22.180 75.245 49.057 -0.502  6.382   -0.747 THR 5  C    polymer 1 1 36  ? ? ? 
PRD_001091 O5   O5   O 0 1 N N N 22.429 75.061 50.247 -0.373  6.196   -1.938 THR 5  O    polymer 1 1 37  ? ? ? 
PRD_001091 C25  C25  C 0 1 N N R 23.785 77.021 48.248 1.519   7.330   0.335  THR 5  CB   polymer 1 1 38  ? ? ? 
PRD_001091 O6   O6   O 0 1 N N N 23.869 78.323 47.657 1.941   7.760   -0.961 THR 5  OG1  polymer 1 1 39  ? ? ? 
PRD_001091 C26  C26  C 0 1 N N N 24.502 76.027 47.342 2.746   6.991   1.184  THR 5  CG2  polymer 1 1 40  ? ? ? 
PRD_001091 N8   N8   N 0 1 N N N 21.789 74.275 48.236 -1.678  6.859   -0.245 GLY 6  N    polymer 1 1 41  ? ? ? 
PRD_001091 C27  C27  C 0 1 N N N 21.651 72.892 48.677 -2.744  7.129   -1.232 GLY 6  CA   polymer 1 1 42  ? ? ? 
PRD_001091 C28  C28  C 0 1 N N N 22.979 72.172 48.803 -4.082  6.901   -0.579 GLY 6  C    polymer 1 1 43  ? ? ? 
PRD_001091 O7   O7   O 0 1 N N N 24.021 72.696 48.395 -4.216  7.062   0.615  GLY 6  O    polymer 1 1 44  ? ? ? 
PRD_001091 N9   N9   N 0 1 N N N 22.937 70.967 49.371 -5.140  6.514   -1.344 HIS 7  N    polymer 1 1 45  ? ? ? 
PRD_001091 C29  C29  C 0 1 N N S 24.133 70.139 49.533 -6.420  6.312   -0.638 HIS 7  CA   polymer 1 1 46  ? ? ? 
PRD_001091 C30  C30  C 0 1 N N N 24.695 69.713 48.179 -7.230  5.285   -1.383 HIS 7  C    polymer 1 1 47  ? ? ? 
PRD_001091 O8   O8   O 0 1 N N N 25.894 69.452 48.048 -7.006  5.055   -2.553 HIS 7  O    polymer 1 1 48  ? ? ? 
PRD_001091 C31  C31  C 0 1 N N N 23.834 68.913 50.403 -7.191  7.633   -0.586 HIS 7  CB   polymer 1 1 49  ? ? ? 
PRD_001091 C32  C32  C 0 1 Y N N 25.020 68.024 50.620 -6.428  8.627   0.251  HIS 7  CG   polymer 1 1 50  ? ? ? 
PRD_001091 N10  N10  N 1 1 Y N N 26.054 68.354 51.470 -5.572  9.552   -0.208 HIS 7  ND1  polymer 1 1 51  ? ? ? 
PRD_001091 C33  C33  C 0 1 Y N N 25.344 66.824 50.083 -6.491  8.745   1.591  HIS 7  CD2  polymer 1 1 52  ? ? ? 
PRD_001091 C34  C34  C 0 1 Y N N 26.961 67.393 51.452 -5.098  10.236  0.798  HIS 7  CE1  polymer 1 1 53  ? ? ? 
PRD_001091 N11  N11  N 0 1 Y N N 26.553 66.452 50.620 -5.646  9.765   1.939  HIS 7  NE2  polymer 1 1 54  ? ? ? 
PRD_001091 N12  N12  N 0 1 N N N 23.822 69.651 47.177 -8.219  4.615   -0.725 PHE 8  N    polymer 1 1 55  ? ? ? 
PRD_001091 C35  C35  C 0 1 N N S 24.237 69.317 45.820 -8.973  3.635   -1.535 PHE 8  CA   polymer 1 1 56  ? ? ? 
PRD_001091 C36  C36  C 0 1 N N N 23.983 70.465 44.845 -9.397  2.495   -0.646 PHE 8  C    polymer 1 1 57  ? ? ? 
PRD_001091 O9   O9   O 0 1 N N N 23.794 70.245 43.645 -9.507  2.661   0.551  PHE 8  O    polymer 1 1 58  ? ? ? 
PRD_001091 C37  C37  C 0 1 N N N 23.550 68.034 45.350 -8.082  3.104   -2.659 PHE 8  CB   polymer 1 1 59  ? ? ? 
PRD_001091 C38  C38  C 0 1 Y N N 23.881 66.830 46.184 -6.814  2.541   -2.072 PHE 8  CG   polymer 1 1 60  ? ? ? 
PRD_001091 C39  C39  C 0 1 Y N N 25.167 66.286 46.171 -6.879  1.576   -1.084 PHE 8  CD1  polymer 1 1 61  ? ? ? 
PRD_001091 C40  C40  C 0 1 Y N N 22.905 66.231 46.975 -5.586  2.984   -2.525 PHE 8  CD2  polymer 1 1 62  ? ? ? 
PRD_001091 C41  C41  C 0 1 Y N N 25.475 65.170 46.937 -5.716  1.059   -0.545 PHE 8  CE1  polymer 1 1 63  ? ? ? 
PRD_001091 C42  C42  C 0 1 Y N N 23.201 65.112 47.744 -4.422  2.467   -1.986 PHE 8  CE2  polymer 1 1 64  ? ? ? 
PRD_001091 C43  C43  C 0 1 Y N N 24.488 64.579 47.726 -4.488  1.506   -0.994 PHE 8  CZ   polymer 1 1 65  ? ? ? 
PRD_001091 N13  N13  N 0 1 N N N 23.993 71.688 45.372 -9.655  1.280   -1.197 GLY 9  N    polymer 1 1 66  ? ? ? 
PRD_001091 C44  C44  C 0 1 N N N 23.773 72.880 44.564 -10.073 0.202   -0.278 GLY 9  CA   polymer 1 1 67  ? ? ? 
PRD_001091 C45  C45  C 0 1 N N N 22.303 73.216 44.368 -9.510  -1.103  -0.777 GLY 9  C    polymer 1 1 68  ? ? ? 
PRD_001091 O10  O10  O 0 1 N N N 21.424 72.475 44.825 -9.166  -1.217  -1.934 GLY 9  O    polymer 1 1 69  ? ? ? 
PRD_001091 N14  N14  N 0 1 N N N 22.034 74.336 43.693 -9.391  -2.156  0.080  SAR 10 N    polymer 1 1 70  ? ? ? 
PRD_001091 C46  C46  C 0 1 N N N 20.656 74.789 43.517 -8.797  -3.390  -0.481 SAR 10 CA   polymer 1 1 71  ? ? ? 
PRD_001091 C47  C47  C 0 1 N N N 20.212 75.702 44.644 -7.706  -3.860  0.446  SAR 10 C    polymer 1 1 72  ? ? ? 
PRD_001091 O11  O11  O 0 1 N N N 20.817 75.682 45.720 -7.412  -3.208  1.426  SAR 10 O    polymer 1 1 73  ? ? ? 
PRD_001091 C48  C48  C 0 1 N N N 23.068 75.171 43.102 -9.825  -2.071  1.477  SAR 10 CN   polymer 1 1 74  ? ? ? 
PRD_001091 N15  N15  N 0 1 N N N 19.172 76.506 44.409 -7.052  -5.024  0.175  MLE 11 N    polymer 1 1 75  ? ? ? 
PRD_001091 C49  C49  C 0 1 N N N 18.525 76.562 43.101 -7.161  -5.689  -1.126 MLE 11 CN   polymer 1 1 76  ? ? ? 
PRD_001091 C50  C50  C 0 1 N N S 18.657 77.370 45.487 -6.228  -5.577  1.267  MLE 11 CA   polymer 1 1 77  ? ? ? 
PRD_001091 C51  C51  C 0 1 N N N 18.605 78.857 45.109 -7.023  -6.652  2.011  MLE 11 CB   polymer 1 1 78  ? ? ? 
PRD_001091 C52  C52  C 0 1 N N N 19.979 79.476 44.846 -6.192  -7.181  3.182  MLE 11 CG   polymer 1 1 79  ? ? ? 
PRD_001091 C53  C53  C 0 1 N N N 19.842 80.746 44.011 -5.994  -6.067  4.211  MLE 11 CD1  polymer 1 1 80  ? ? ? 
PRD_001091 C54  C54  C 0 1 N N N 20.745 79.757 46.138 -6.923  -8.355  3.836  MLE 11 CD2  polymer 1 1 81  ? ? ? 
PRD_001091 C55  C55  C 0 1 N N N 17.325 76.930 46.038 -4.975  -6.185  0.696  MLE 11 C    polymer 1 1 82  ? ? ? 
PRD_001091 O12  O12  O 0 1 N N N 16.384 76.687 45.281 -4.938  -6.563  -0.456 MLE 11 O    polymer 1 1 83  ? ? ? 
PRD_001091 N16  N16  N 0 1 N N N 17.243 76.826 47.361 -3.880  -6.300  1.503  TYR 12 N    polymer 1 1 84  ? ? ? 
PRD_001091 C56  C56  C 0 1 N N S 16.044 76.328 48.032 -2.695  -6.942  0.895  TYR 12 CA   polymer 1 1 85  ? ? ? 
PRD_001091 C57  C57  C 0 1 N N N 15.547 77.347 49.056 -1.458  -6.281  1.445  TYR 12 C    polymer 1 1 86  ? ? ? 
PRD_001091 O13  O13  O 0 1 N N N 16.353 78.069 49.645 -1.516  -5.147  1.870  TYR 12 O    polymer 1 1 87  ? ? ? 
PRD_001091 C58  C58  C 0 1 N N N 16.330 74.982 48.714 -2.739  -6.766  -0.624 TYR 12 CB   polymer 1 1 88  ? ? ? 
PRD_001091 C59  C59  C 0 1 Y N N 16.858 73.906 47.787 -1.492  -7.353  -1.234 TYR 12 CG   polymer 1 1 89  ? ? ? 
PRD_001091 C60  C60  C 0 1 Y N N 16.029 72.884 47.330 -1.469  -8.682  -1.614 TYR 12 CD1  polymer 1 1 90  ? ? ? 
PRD_001091 C61  C61  C 0 1 Y N N 18.193 73.906 47.371 -0.375  -6.559  -1.418 TYR 12 CD2  polymer 1 1 91  ? ? ? 
PRD_001091 C62  C62  C 0 1 Y N N 16.515 71.892 46.475 -0.327  -9.222  -2.173 TYR 12 CE1  polymer 1 1 92  ? ? ? 
PRD_001091 C63  C63  C 0 1 Y N N 18.682 72.925 46.518 0.769   -7.094  -1.977 TYR 12 CE2  polymer 1 1 93  ? ? ? 
PRD_001091 C64  C64  C 0 1 Y N N 17.841 71.920 46.076 0.797   -8.429  -2.353 TYR 12 CZ   polymer 1 1 94  ? ? ? 
PRD_001091 O14  O14  O 0 1 N N N 18.336 70.945 45.238 1.922   -8.958  -2.902 TYR 12 OH   polymer 1 1 95  ? ? ? 
PRD_001091 N17  N17  N 0 1 N N N 14.220 77.413 49.271 -0.283  -6.949  1.469  PRO 13 N    polymer 1 1 96  ? ? ? 
PRD_001091 C65  C65  C 0 1 N N S 13.667 78.412 50.187 0.985   -6.391  1.941  PRO 13 CA   polymer 1 1 97  ? ? ? 
PRD_001091 C66  C66  C 0 1 N N N 13.852 78.045 51.658 1.215   -5.049  1.299  PRO 13 C    polymer 1 1 98  ? ? ? 
PRD_001091 O15  O15  O 0 1 N N N 13.645 76.890 52.041 0.730   -4.801  0.215  PRO 13 O    polymer 1 1 99  ? ? ? 
PRD_001091 C67  C67  C 0 1 N N N 12.181 78.436 49.821 2.103   -7.364  1.558  PRO 13 CB   polymer 1 1 100 ? ? ? 
PRD_001091 C68  C68  C 0 1 N N N 11.901 77.068 49.315 1.404   -8.683  1.198  PRO 13 CG   polymer 1 1 101 ? ? ? 
PRD_001091 C69  C69  C 0 1 N N N 13.165 76.579 48.661 -0.078  -8.328  1.034  PRO 13 CD   polymer 1 1 102 ? ? ? 
PRD_001091 N18  N18  N 0 1 N N N 14.245 79.029 52.467 1.968   -4.114  1.940  CYS 14 N    polymer 1 1 103 ? ? ? 
PRD_001091 C70  C70  C 0 1 N N R 14.417 78.837 53.913 2.094   -2.810  1.252  CYS 14 CA   polymer 1 1 104 ? ? ? 
PRD_001091 C71  C71  C 0 1 N N N 14.169 80.120 54.696 2.352   -3.037  -0.215 CYS 14 C    polymer 1 1 105 ? ? ? 
PRD_001091 O16  O16  O 0 1 N N N 13.107 80.732 54.574 1.820   -2.327  -1.042 CYS 14 O    polymer 1 1 106 ? ? ? 
PRD_001091 C72  C72  C 0 1 N N N 15.806 78.277 54.241 3.263   -2.031  1.862  CYS 14 CB   polymer 1 1 107 ? ? ? 
PRD_001091 S2   S2   S 0 1 N N N 17.195 79.088 53.408 3.846   -0.833  0.655  CYS 14 SG   polymer 1 1 108 ? ? ? 
PRD_001091 N19  N19  N 0 1 N N N 14.960 80.699 55.595 3.175   -4.029  -0.609 NH2 15 N    polymer 1 1 109 ? ? ? 
PRD_001091 H1   H1   H 0 1 N N N 13.378 86.419 49.035 12.805  -0.147  2.583  ACE 1  H1   polymer 1 1 110 ? ? ? 
PRD_001091 H2   H2   H 0 1 N N N 12.530 85.014 49.764 13.571  -0.035  0.980  ACE 1  H2   polymer 1 1 111 ? ? ? 
PRD_001091 H3   H3   H 0 1 N N N 12.658 86.557 50.675 13.161  1.448   1.876  ACE 1  H3   polymer 1 1 112 ? ? ? 
PRD_001091 H4   H4   H 0 1 N N N 13.400 84.617 52.072 12.052  1.551   -0.580 ARG 2  H    polymer 1 1 113 ? ? ? 
PRD_001091 H5   H5   H 0 1 N N N 16.285 84.433 52.311 10.035  1.671   -1.721 ARG 2  HA   polymer 1 1 114 ? ? ? 
PRD_001091 H6   H6   H 0 1 N N N 14.247 84.200 54.048 9.595   -0.926  -0.182 ARG 2  HB2  polymer 1 1 115 ? ? ? 
PRD_001091 H7   H7   H 0 1 N N N 14.437 82.467 53.614 8.538   -0.333  -1.486 ARG 2  HB3  polymer 1 1 116 ? ? ? 
PRD_001091 H8   H8   H 0 1 N N N 15.939 82.409 55.271 10.461  -0.349  -3.052 ARG 2  HG2  polymer 1 1 117 ? ? ? 
PRD_001091 H9   H9   H 0 1 N N N 17.038 83.235 54.115 11.517  -0.942  -1.748 ARG 2  HG3  polymer 1 1 118 ? ? ? 
PRD_001091 H10  H10  H 0 1 N N N 16.274 85.432 54.983 10.106  -2.969  -1.527 ARG 2  HD2  polymer 1 1 119 ? ? ? 
PRD_001091 H11  H11  H 0 1 N N N 15.217 84.585 56.163 9.049   -2.375  -2.830 ARG 2  HD3  polymer 1 1 120 ? ? ? 
PRD_001091 H12  H12  H 0 1 N N N 17.769 83.550 56.560 11.704  -2.432  -3.793 ARG 2  HE   polymer 1 1 121 ? ? ? 
PRD_001091 H13  H13  H 0 0 N N N 17.410 87.309 57.931 9.174   -4.580  -2.720 ARG 2  HH11 polymer 1 1 122 ? ? ? 
PRD_001091 H14  H14  H 0 0 N N N 16.303 86.743 56.725 9.637   -5.876  -3.685 ARG 2  HH12 polymer 1 1 123 ? ? ? 
PRD_001091 H15  H15  H 0 0 N N N 19.050 85.922 58.728 11.465  -5.681  -5.078 ARG 2  HH21 polymer 1 1 124 ? ? ? 
PRD_001091 H16  H16  H 0 0 N N N 19.191 84.304 58.128 12.334  -4.244  -5.128 ARG 2  HH22 polymer 1 1 125 ? ? ? 
PRD_001091 H17  H17  H 0 1 N N N 17.533 83.195 51.106 7.639   2.167   -1.297 PHE 3  H    polymer 1 1 126 ? ? ? 
PRD_001091 H18  H18  H 0 1 N N N 16.508 80.552 50.180 6.877   2.333   1.517  PHE 3  HA   polymer 1 1 127 ? ? ? 
PRD_001091 H19  H19  H 0 1 N N N 17.921 82.681 48.555 7.292   4.816   -0.207 PHE 3  HB2  polymer 1 1 128 ? ? ? 
PRD_001091 H20  H20  H 0 1 N N N 17.955 80.944 48.095 6.452   4.804   1.363  PHE 3  HB3  polymer 1 1 129 ? ? ? 
PRD_001091 H21  H21  H 0 1 N N N 15.928 79.821 47.353 9.688   4.440   -0.337 PHE 3  HD1  polymer 1 1 130 ? ? ? 
PRD_001091 H22  H22  H 0 1 N N N 15.878 83.968 48.377 7.674   4.423   3.423  PHE 3  HD2  polymer 1 1 131 ? ? ? 
PRD_001091 H23  H23  H 0 1 N N N 13.742 80.065 46.238 11.854  4.597   0.824  PHE 3  HE1  polymer 1 1 132 ? ? ? 
PRD_001091 H24  H24  H 0 1 N N N 13.689 84.222 47.264 9.840   4.581   4.584  PHE 3  HE2  polymer 1 1 133 ? ? ? 
PRD_001091 H25  H25  H 0 1 N N N 12.616 82.268 46.190 11.930  4.663   3.284  PHE 3  HZ   polymer 1 1 134 ? ? ? 
PRD_001091 H26  H26  H 0 1 N N N 21.113 79.227 50.888 3.150   3.204   -1.050 LE1 4  HA   polymer 1 1 135 ? ? ? 
PRD_001091 H27  H27  H 0 1 N N N 18.567 79.043 49.604 4.547   3.686   1.480  LE1 4  H    polymer 1 1 136 ? ? ? 
PRD_001091 H28  H28  H 0 1 N N N 19.860 78.692 54.314 3.148   0.704   -1.232 LE1 4  H9   polymer 1 1 137 ? ? ? 
PRD_001091 H29  H29  H 0 1 N N N 21.132 79.482 53.321 1.656   0.070   -0.498 LE1 4  H9A  polymer 1 1 138 ? ? ? 
PRD_001091 H30  H30  H 0 1 N N N 19.416 79.987 53.151 1.599   1.535   -1.507 LE1 4  H9B  polymer 1 1 139 ? ? ? 
PRD_001091 H31  H31  H 0 1 N N N 20.494 76.550 53.637 0.438   2.644   0.467  LE1 4  H8   polymer 1 1 140 ? ? ? 
PRD_001091 H32  H32  H 0 1 N N N 20.593 76.071 51.909 0.643   1.174   1.449  LE1 4  H8A  polymer 1 1 141 ? ? ? 
PRD_001091 H33  H33  H 0 1 N N N 21.819 77.185 52.604 1.276   2.731   2.035  LE1 4  H8B  polymer 1 1 142 ? ? ? 
PRD_001091 H34  H34  H 0 1 N N N 22.071 78.468 49.417 1.388   4.722   -1.279 THR 5  H    polymer 1 1 143 ? ? ? 
PRD_001091 H35  H35  H 0 1 N N N 21.834 76.598 47.441 0.236   5.814   1.175  THR 5  HA   polymer 1 1 144 ? ? ? 
PRD_001091 H36  H36  H 0 1 N N N 24.275 77.021 49.233 0.954   8.128   0.816  THR 5  HB   polymer 1 1 145 ? ? ? 
PRD_001091 H37  H37  H 0 1 N N N 24.782 78.560 47.540 2.507   8.544   -0.951 THR 5  HG1  polymer 1 1 146 ? ? ? 
PRD_001091 H38  H38  H 0 0 N N N 25.554 76.328 47.227 3.376   7.875   1.281  THR 5  HG21 polymer 1 1 147 ? ? ? 
PRD_001091 H39  H39  H 0 0 N N N 24.455 75.023 47.789 2.424   6.664   2.172  THR 5  HG22 polymer 1 1 148 ? ? ? 
PRD_001091 H40  H40  H 0 0 N N N 24.015 76.012 46.356 3.312   6.193   0.703  THR 5  HG23 polymer 1 1 149 ? ? ? 
PRD_001091 H41  H41  H 0 1 N N N 21.583 74.502 47.284 -1.806  7.012   0.704  GLY 6  H    polymer 1 1 150 ? ? ? 
PRD_001091 H42  H42  H 0 1 N N N 21.155 72.886 49.659 -2.675  8.162   -1.572 GLY 6  HA2  polymer 1 1 151 ? ? ? 
PRD_001091 H43  H43  H 0 1 N N N 21.028 72.353 47.948 -2.634  6.455   -2.082 GLY 6  HA3  polymer 1 1 152 ? ? ? 
PRD_001091 H44  H44  H 0 1 N N N 22.059 70.617 49.697 -5.056  6.379   -2.300 HIS 7  H    polymer 1 1 153 ? ? ? 
PRD_001091 H45  H45  H 0 1 N N N 24.904 70.733 50.045 -6.227  5.960   0.375  HIS 7  HA   polymer 1 1 154 ? ? ? 
PRD_001091 H46  H46  H 0 1 N N N 23.478 69.262 51.383 -7.309  8.024   -1.597 HIS 7  HB2  polymer 1 1 155 ? ? ? 
PRD_001091 H47  H47  H 0 1 N N N 23.044 68.324 49.914 -8.173  7.463   -0.145 HIS 7  HB3  polymer 1 1 156 ? ? ? 
PRD_001091 H48  H48  H 0 1 N N N 26.109 69.190 52.015 -5.341  9.690   -1.140 HIS 7  HD1  polymer 1 1 157 ? ? ? 
PRD_001091 H49  H49  H 0 1 N N N 24.761 66.264 49.367 -7.093  8.151   2.263  HIS 7  HD2  polymer 1 1 158 ? ? ? 
PRD_001091 H50  H50  H 0 1 N N N 27.879 67.379 52.021 -4.388  11.046  0.728  HIS 7  HE1  polymer 1 1 159 ? ? ? 
PRD_001091 H51  H51  H 0 1 N N N 27.044 65.606 50.414 -5.475  10.090  2.836  HIS 7  HE2  polymer 1 1 160 ? ? ? 
PRD_001091 H52  H52  H 0 1 N N N 22.857 69.838 47.359 -8.414  4.771   0.212  PHE 8  H    polymer 1 1 161 ? ? ? 
PRD_001091 H53  H53  H 0 1 N N N 25.320 69.126 45.828 -9.855  4.114   -1.960 PHE 8  HA   polymer 1 1 162 ? ? ? 
PRD_001091 H54  H54  H 0 1 N N N 22.462 68.191 45.384 -8.611  2.321   -3.203 PHE 8  HB2  polymer 1 1 163 ? ? ? 
PRD_001091 H55  H55  H 0 1 N N N 23.860 67.834 44.314 -7.836  3.918   -3.342 PHE 8  HB3  polymer 1 1 164 ? ? ? 
PRD_001091 H56  H56  H 0 1 N N N 25.932 66.739 45.557 -7.839  1.226   -0.733 PHE 8  HD1  polymer 1 1 165 ? ? ? 
PRD_001091 H57  H57  H 0 1 N N N 21.906 66.641 46.991 -5.535  3.735   -3.300 PHE 8  HD2  polymer 1 1 166 ? ? ? 
PRD_001091 H58  H58  H 0 1 N N N 26.474 64.761 46.922 -5.767  0.305   0.227  PHE 8  HE1  polymer 1 1 167 ? ? ? 
PRD_001091 H59  H59  H 0 1 N N N 22.435 64.657 48.354 -3.463  2.813   -2.340 PHE 8  HE2  polymer 1 1 168 ? ? ? 
PRD_001091 H60  H60  H 0 1 N N N 24.721 63.709 48.322 -3.579  1.102   -0.573 PHE 8  HZ   polymer 1 1 169 ? ? ? 
PRD_001091 H61  H61  H 0 1 N N N 24.157 71.791 46.353 -9.568  1.127   -2.151 GLY 9  H    polymer 1 1 170 ? ? ? 
PRD_001091 H62  H62  H 0 1 N N N 24.262 73.732 45.059 -9.691  0.407   0.723  GLY 9  HA2  polymer 1 1 171 ? ? ? 
PRD_001091 H63  H63  H 0 1 N N N 24.229 72.720 43.576 -11.161 0.146   -0.251 GLY 9  HA3  polymer 1 1 172 ? ? ? 
PRD_001091 H64  H64  H 0 1 N N N 20.580 75.336 42.566 -9.564  -4.160  -0.564 SAR 10 HA2  polymer 1 1 173 ? ? ? 
PRD_001091 H65  H65  H 0 1 N N N 19.994 73.911 43.489 -8.376  -3.179  -1.464 SAR 10 HA3  polymer 1 1 174 ? ? ? 
PRD_001091 H66  H66  H 0 1 N N N 24.055 74.729 43.301 -10.228 -1.077  1.672  SAR 10 HN1  polymer 1 1 175 ? ? ? 
PRD_001091 H67  H67  H 0 1 N N N 22.908 75.238 42.016 -10.595 -2.819  1.665  SAR 10 HN2  polymer 1 1 176 ? ? ? 
PRD_001091 H68  H68  H 0 1 N N N 23.022 76.178 43.542 -8.974  -2.253  2.134  SAR 10 HN3  polymer 1 1 177 ? ? ? 
PRD_001091 H69  H69  H 0 1 N N N 19.024 75.863 42.414 -6.335  -5.375  -1.765 MLE 11 HN1  polymer 1 1 178 ? ? ? 
PRD_001091 H70  H70  H 0 1 N N N 17.466 76.282 43.203 -7.121  -6.769  -0.987 MLE 11 HN2  polymer 1 1 179 ? ? ? 
PRD_001091 H71  H71  H 0 1 N N N 18.597 77.584 42.700 -8.107  -5.418  -1.595 MLE 11 HN3  polymer 1 1 180 ? ? ? 
PRD_001091 H72  H72  H 0 1 N N N 19.373 77.295 46.319 -5.961  -4.779  1.960  MLE 11 HA   polymer 1 1 181 ? ? ? 
PRD_001091 H73  H73  H 0 1 N N N 17.997 78.962 44.198 -7.950  -6.222  2.388  MLE 11 HB2  polymer 1 1 182 ? ? ? 
PRD_001091 H74  H74  H 0 1 N N N 18.129 79.408 45.933 -7.252  -7.471  1.329  MLE 11 HB3  polymer 1 1 183 ? ? ? 
PRD_001091 H75  H75  H 0 1 N N N 20.565 78.752 44.261 -5.221  -7.516  2.817  MLE 11 HG   polymer 1 1 184 ? ? ? 
PRD_001091 H76  H76  H 0 0 N N N 20.838 81.177 43.832 -5.535  -5.204  3.729  MLE 11 HD11 polymer 1 1 185 ? ? ? 
PRD_001091 H77  H77  H 0 0 N N N 19.369 80.502 43.048 -6.960  -5.779  4.626  MLE 11 HD12 polymer 1 1 186 ? ? ? 
PRD_001091 H78  H78  H 0 0 N N N 19.219 81.474 44.551 -5.346  -6.423  5.012  MLE 11 HD13 polymer 1 1 187 ? ? ? 
PRD_001091 H79  H79  H 0 0 N N N 21.723 80.200 45.896 -7.064  -9.149  3.103  MLE 11 HD21 polymer 1 1 188 ? ? ? 
PRD_001091 H80  H80  H 0 0 N N N 20.169 80.458 46.761 -6.331  -8.732  4.670  MLE 11 HD22 polymer 1 1 189 ? ? ? 
PRD_001091 H81  H81  H 0 0 N N N 20.895 78.816 46.687 -7.894  -8.021  4.201  MLE 11 HD23 polymer 1 1 190 ? ? ? 
PRD_001091 H82  H82  H 0 1 N N N 18.029 77.098 47.916 -3.879  -5.980  2.419  TYR 12 H    polymer 1 1 191 ? ? ? 
PRD_001091 H83  H83  H 0 1 N N N 15.251 76.173 47.286 -2.686  -8.003  1.144  TYR 12 HA   polymer 1 1 192 ? ? ? 
PRD_001091 H84  H84  H 0 1 N N N 17.076 75.150 49.505 -3.615  -7.278  -1.024 TYR 12 HB2  polymer 1 1 193 ? ? ? 
PRD_001091 H85  H85  H 0 1 N N N 15.394 74.619 49.163 -2.797  -5.705  -0.866 TYR 12 HB3  polymer 1 1 194 ? ? ? 
PRD_001091 H86  H86  H 0 1 N N N 14.995 72.858 47.641 -2.344  -9.299  -1.473 TYR 12 HD1  polymer 1 1 195 ? ? ? 
PRD_001091 H87  H87  H 0 1 N N N 18.856 74.684 47.720 -0.397  -5.520  -1.125 TYR 12 HD2  polymer 1 1 196 ? ? ? 
PRD_001091 H88  H88  H 0 1 N N N 15.860 71.107 46.127 -0.309  -10.260 -2.469 TYR 12 HE1  polymer 1 1 197 ? ? ? 
PRD_001091 H89  H89  H 0 1 N N N 19.714 72.947 46.201 1.642   -6.473  -2.121 TYR 12 HE2  polymer 1 1 198 ? ? ? 
PRD_001091 H90  H90  H 0 1 N N N 19.255 71.112 45.065 1.961   -8.887  -3.866 TYR 12 HH   polymer 1 1 199 ? ? ? 
PRD_001091 H91  H91  H 0 1 N N N 14.111 79.400 49.994 0.961   -6.285  3.028  PRO 13 HA   polymer 1 1 200 ? ? ? 
PRD_001091 H92  H92  H 0 1 N N N 11.566 78.657 50.706 2.654   -6.983  0.697  PRO 13 HB2  polymer 1 1 201 ? ? ? 
PRD_001091 H93  H93  H 0 1 N N N 11.985 79.187 49.041 2.778   -7.513  2.401  PRO 13 HB3  polymer 1 1 202 ? ? ? 
PRD_001091 H94  H94  H 0 1 N N N 11.625 76.405 50.148 1.802   -9.078  0.264  PRO 13 HG2  polymer 1 1 203 ? ? ? 
PRD_001091 H95  H95  H 0 1 N N N 11.082 77.096 48.582 1.531   -9.408  2.001  PRO 13 HG3  polymer 1 1 204 ? ? ? 
PRD_001091 H96  H96  H 0 1 N N N 13.127 76.729 47.572 -0.685  -8.998  1.644  PRO 13 HD2  polymer 1 1 205 ? ? ? 
PRD_001091 H97  H97  H 0 1 N N N 13.332 75.514 48.878 -0.366  -8.429  -0.012 PRO 13 HD3  polymer 1 1 206 ? ? ? 
PRD_001091 H98  H98  H 0 1 N N N 14.429 79.930 52.075 2.395   -4.291  2.793  CYS 14 H    polymer 1 1 207 ? ? ? 
PRD_001091 H99  H99  H 0 1 N N N 13.677 78.096 54.250 1.172   -2.242  1.375  CYS 14 HA   polymer 1 1 208 ? ? ? 
PRD_001091 H100 H100 H 0 1 N N N 15.961 78.371 55.326 2.926   -1.510  2.758  CYS 14 HB2  polymer 1 1 209 ? ? ? 
PRD_001091 H101 H101 H 0 1 N N N 15.817 77.214 53.960 4.066   -2.722  2.121  CYS 14 HB3  polymer 1 1 210 ? ? ? 
PRD_001091 H102 H102 H 0 1 N N N 14.657 81.526 56.069 3.666   -4.543  0.052  NH2 15 HN1  polymer 1 1 211 ? ? ? 
PRD_001091 H103 H103 H 0 1 N N N 15.858 80.308 55.797 3.277   -4.230  -1.552 NH2 15 HN2  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_001091 C1  O1   DOUB N N 1   
PRD_001091 C1  C2   SING N N 2   
PRD_001091 C2  H1   SING N N 3   
PRD_001091 C2  H2   SING N N 4   
PRD_001091 C2  H3   SING N N 5   
PRD_001091 N1  C3   SING N N 6   
PRD_001091 N1  H4   SING N N 7   
PRD_001091 C3  C4   SING N N 8   
PRD_001091 C3  C5   SING N N 9   
PRD_001091 C3  H5   SING N N 10  
PRD_001091 C4  O2   DOUB N N 11  
PRD_001091 C5  C6   SING N N 12  
PRD_001091 C5  H6   SING N N 13  
PRD_001091 C5  H7   SING N N 14  
PRD_001091 C6  C7   SING N N 15  
PRD_001091 C6  H8   SING N N 16  
PRD_001091 C6  H9   SING N N 17  
PRD_001091 C7  N2   SING N N 18  
PRD_001091 C7  H10  SING N N 19  
PRD_001091 C7  H11  SING N N 20  
PRD_001091 N2  C8   SING N N 21  
PRD_001091 N2  H12  SING N N 22  
PRD_001091 C8  N3   SING N N 23  
PRD_001091 C8  N4   DOUB N N 24  
PRD_001091 N3  H13  SING N N 25  
PRD_001091 N3  H14  SING N N 26  
PRD_001091 N4  H15  SING N N 27  
PRD_001091 N4  H16  SING N N 28  
PRD_001091 N5  C9   SING N N 29  
PRD_001091 N5  H17  SING N N 30  
PRD_001091 C9  C10  SING N N 31  
PRD_001091 C9  C11  SING N N 32  
PRD_001091 C9  H18  SING N N 33  
PRD_001091 C10 O3   DOUB N N 34  
PRD_001091 C11 C12  SING N N 35  
PRD_001091 C11 H19  SING N N 36  
PRD_001091 C11 H20  SING N N 37  
PRD_001091 C12 C13  DOUB Y N 38  
PRD_001091 C12 C14  SING Y N 39  
PRD_001091 C13 C15  SING Y N 40  
PRD_001091 C13 H21  SING N N 41  
PRD_001091 C14 C16  DOUB Y N 42  
PRD_001091 C14 H22  SING N N 43  
PRD_001091 C15 C17  DOUB Y N 44  
PRD_001091 C15 H23  SING N N 45  
PRD_001091 C16 C17  SING Y N 46  
PRD_001091 C16 H24  SING N N 47  
PRD_001091 C17 H25  SING N N 48  
PRD_001091 O4  C18  DOUB N N 49  
PRD_001091 C19 C18  SING N N 50  
PRD_001091 C19 C20  SING N N 51  
PRD_001091 C19 H26  SING N N 52  
PRD_001091 N6  C19  SING N N 53  
PRD_001091 N6  H27  SING N N 54  
PRD_001091 C20 C21  SING N N 55  
PRD_001091 C20 C22  SING N N 56  
PRD_001091 C21 H28  SING N N 57  
PRD_001091 C21 H29  SING N N 58  
PRD_001091 C21 H30  SING N N 59  
PRD_001091 C22 H31  SING N N 60  
PRD_001091 C22 H32  SING N N 61  
PRD_001091 C22 H33  SING N N 62  
PRD_001091 S1  C20  SING N N 63  
PRD_001091 N7  C23  SING N N 64  
PRD_001091 N7  H34  SING N N 65  
PRD_001091 C23 C24  SING N N 66  
PRD_001091 C23 C25  SING N N 67  
PRD_001091 C23 H35  SING N N 68  
PRD_001091 C24 O5   DOUB N N 69  
PRD_001091 C25 O6   SING N N 70  
PRD_001091 C25 C26  SING N N 71  
PRD_001091 C25 H36  SING N N 72  
PRD_001091 O6  H37  SING N N 73  
PRD_001091 C26 H38  SING N N 74  
PRD_001091 C26 H39  SING N N 75  
PRD_001091 C26 H40  SING N N 76  
PRD_001091 N8  C27  SING N N 77  
PRD_001091 N8  H41  SING N N 78  
PRD_001091 C27 C28  SING N N 79  
PRD_001091 C27 H42  SING N N 80  
PRD_001091 C27 H43  SING N N 81  
PRD_001091 C28 O7   DOUB N N 82  
PRD_001091 N9  C29  SING N N 83  
PRD_001091 N9  H44  SING N N 84  
PRD_001091 C29 C30  SING N N 85  
PRD_001091 C29 C31  SING N N 86  
PRD_001091 C29 H45  SING N N 87  
PRD_001091 C30 O8   DOUB N N 88  
PRD_001091 C31 C32  SING N N 89  
PRD_001091 C31 H46  SING N N 90  
PRD_001091 C31 H47  SING N N 91  
PRD_001091 C32 N10  SING Y N 92  
PRD_001091 C32 C33  DOUB Y N 93  
PRD_001091 N10 C34  DOUB Y N 94  
PRD_001091 N10 H48  SING N N 95  
PRD_001091 C33 N11  SING Y N 96  
PRD_001091 C33 H49  SING N N 97  
PRD_001091 C34 N11  SING Y N 98  
PRD_001091 C34 H50  SING N N 99  
PRD_001091 N11 H51  SING N N 100 
PRD_001091 N12 C35  SING N N 101 
PRD_001091 N12 H52  SING N N 102 
PRD_001091 C35 C36  SING N N 103 
PRD_001091 C35 C37  SING N N 104 
PRD_001091 C35 H53  SING N N 105 
PRD_001091 C36 O9   DOUB N N 106 
PRD_001091 C37 C38  SING N N 107 
PRD_001091 C37 H54  SING N N 108 
PRD_001091 C37 H55  SING N N 109 
PRD_001091 C38 C39  DOUB Y N 110 
PRD_001091 C38 C40  SING Y N 111 
PRD_001091 C39 C41  SING Y N 112 
PRD_001091 C39 H56  SING N N 113 
PRD_001091 C40 C42  DOUB Y N 114 
PRD_001091 C40 H57  SING N N 115 
PRD_001091 C41 C43  DOUB Y N 116 
PRD_001091 C41 H58  SING N N 117 
PRD_001091 C42 C43  SING Y N 118 
PRD_001091 C42 H59  SING N N 119 
PRD_001091 C43 H60  SING N N 120 
PRD_001091 N13 C44  SING N N 121 
PRD_001091 N13 H61  SING N N 122 
PRD_001091 C44 C45  SING N N 123 
PRD_001091 C44 H62  SING N N 124 
PRD_001091 C44 H63  SING N N 125 
PRD_001091 C45 O10  DOUB N N 126 
PRD_001091 N14 C46  SING N N 127 
PRD_001091 N14 C48  SING N N 128 
PRD_001091 C46 C47  SING N N 129 
PRD_001091 C46 H64  SING N N 130 
PRD_001091 C46 H65  SING N N 131 
PRD_001091 C47 O11  DOUB N N 132 
PRD_001091 C48 H66  SING N N 133 
PRD_001091 C48 H67  SING N N 134 
PRD_001091 C48 H68  SING N N 135 
PRD_001091 N15 C49  SING N N 136 
PRD_001091 N15 C50  SING N N 137 
PRD_001091 C49 H69  SING N N 138 
PRD_001091 C49 H70  SING N N 139 
PRD_001091 C49 H71  SING N N 140 
PRD_001091 C50 C51  SING N N 141 
PRD_001091 C50 C55  SING N N 142 
PRD_001091 C50 H72  SING N N 143 
PRD_001091 C51 C52  SING N N 144 
PRD_001091 C51 H73  SING N N 145 
PRD_001091 C51 H74  SING N N 146 
PRD_001091 C52 C53  SING N N 147 
PRD_001091 C52 C54  SING N N 148 
PRD_001091 C52 H75  SING N N 149 
PRD_001091 C53 H76  SING N N 150 
PRD_001091 C53 H77  SING N N 151 
PRD_001091 C53 H78  SING N N 152 
PRD_001091 C54 H79  SING N N 153 
PRD_001091 C54 H80  SING N N 154 
PRD_001091 C54 H81  SING N N 155 
PRD_001091 C55 O12  DOUB N N 156 
PRD_001091 N16 C56  SING N N 157 
PRD_001091 N16 H82  SING N N 158 
PRD_001091 C56 C57  SING N N 159 
PRD_001091 C56 C58  SING N N 160 
PRD_001091 C56 H83  SING N N 161 
PRD_001091 C57 O13  DOUB N N 162 
PRD_001091 C58 C59  SING N N 163 
PRD_001091 C58 H84  SING N N 164 
PRD_001091 C58 H85  SING N N 165 
PRD_001091 C59 C60  DOUB Y N 166 
PRD_001091 C59 C61  SING Y N 167 
PRD_001091 C60 C62  SING Y N 168 
PRD_001091 C60 H86  SING N N 169 
PRD_001091 C61 C63  DOUB Y N 170 
PRD_001091 C61 H87  SING N N 171 
PRD_001091 C62 C64  DOUB Y N 172 
PRD_001091 C62 H88  SING N N 173 
PRD_001091 C63 C64  SING Y N 174 
PRD_001091 C63 H89  SING N N 175 
PRD_001091 C64 O14  SING N N 176 
PRD_001091 O14 H90  SING N N 177 
PRD_001091 N17 C65  SING N N 178 
PRD_001091 N17 C69  SING N N 179 
PRD_001091 C65 C66  SING N N 180 
PRD_001091 C65 C67  SING N N 181 
PRD_001091 C65 H91  SING N N 182 
PRD_001091 C66 O15  DOUB N N 183 
PRD_001091 C67 C68  SING N N 184 
PRD_001091 C67 H92  SING N N 185 
PRD_001091 C67 H93  SING N N 186 
PRD_001091 C68 C69  SING N N 187 
PRD_001091 C68 H94  SING N N 188 
PRD_001091 C68 H95  SING N N 189 
PRD_001091 C69 H96  SING N N 190 
PRD_001091 C69 H97  SING N N 191 
PRD_001091 N18 C70  SING N N 192 
PRD_001091 N18 H98  SING N N 193 
PRD_001091 C70 C71  SING N N 194 
PRD_001091 C70 C72  SING N N 195 
PRD_001091 C70 H99  SING N N 196 
PRD_001091 C71 O16  DOUB N N 197 
PRD_001091 C72 S2   SING N N 198 
PRD_001091 C72 H100 SING N N 199 
PRD_001091 C72 H101 SING N N 200 
PRD_001091 N19 H102 SING N N 201 
PRD_001091 N19 H103 SING N N 202 
PRD_001091 C1  N1   SING N N 203 
PRD_001091 C4  N5   SING N N 204 
PRD_001091 C10 N6   SING N N 205 
PRD_001091 C18 N7   SING N N 206 
PRD_001091 S1  S2   SING N N 207 
PRD_001091 C24 N8   SING N N 208 
PRD_001091 C28 N9   SING N N 209 
PRD_001091 C30 N12  SING N N 210 
PRD_001091 C36 N13  SING N N 211 
PRD_001091 C45 N14  SING N N 212 
PRD_001091 C47 N15  SING N N 213 
PRD_001091 C55 N16  SING N N 214 
PRD_001091 C57 N17  SING N N 215 
PRD_001091 C66 N18  SING N N 216 
PRD_001091 C71 N19  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_001091 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C)CC(=O)N(C)C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)CSSC2(C)C)Cc3ccc(O)cc3)CC(C)C)Cc4ccccc4)Cc5[nH+]cnc5)C(O)C)Cc6ccccc6)C(NC(=O)C)CCCNC(=[NH2+])/N"                                                                                                                                                                                                                                                                                                                                                                                            
PRD_001091 InChI            InChI                1.03  "InChI=1S/C72H101N19O16S2/c1-40(2)29-55-67(104)85-52(32-45-23-25-47(94)26-24-45)70(107)91-28-16-22-54(91)66(103)86-53(61(73)98)38-108-109-72(5,6)60(88-65(102)50(31-44-19-13-10-14-20-44)84-63(100)48(81-42(4)93)21-15-27-77-71(74)75)69(106)87-59(41(3)92)68(105)78-35-56(95)82-51(33-46-34-76-39-80-46)64(101)83-49(30-43-17-11-9-12-18-43)62(99)79-36-57(96)89(7)37-58(97)90(55)8/h9-14,17-20,23-26,34,39-41,48-55,59-60,92,94H,15-16,21-22,27-33,35-38H2,1-8H3,(H2,73,98)(H,76,80)(H,78,105)(H,79,99)(H,81,93)(H,82,95)(H,83,101)(H,84,100)(H,85,104)(H,86,103)(H,87,106)(H,88,102)(H4,74,75,77)/p+2" 
PRD_001091 InChIKey         InChI                1.03  OOEOTYYQESNHNZ-UHFFFAOYSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
PRD_001091 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H]1N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(C)(C)SSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccc(O)cc6)NC1=O)C(N)=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                                                                         
PRD_001091 SMILES           CACTVS               3.370 "CC(C)C[CH]1N(C)C(=O)CN(C)C(=O)CNC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CCCNC(N)=[NH2+])NC(C)=O)C(C)(C)SSC[CH](NC(=O)[CH]5CCCN5C(=O)[CH](Cc6ccc(O)cc6)NC1=O)C(N)=O)[CH](C)O"                                                                                                                                                                                                                                                                                                                                                         
PRD_001091 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSC([C@H](C(=O)N1)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)(C)C)C(=O)N)Cc4ccc(cc4)O)CC(C)C)C)C)Cc5ccccc5)Cc6c[nH]c[nH+]6)O"                                                                                                                                                                                                                                                                                                                                           
PRD_001091 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N(CC(=O)N1C)C)Cc3ccccc3)Cc4c[nH]c[nH+]4)C(C)O)NC(=O)C(Cc5ccccc5)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)(C)C)C(=O)N)Cc6ccc(cc6)O"                                                                                                                                                                                                                                                                                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_001091 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R,8S,11S,17R,20R,29R,32S,37aR)-20-benzyl-3-carbamoyl-32-(4-hydroxybenzyl)-11-[(1S)-1-hydroxyethyl]-17-(1H-imidazol-3-ium-4-ylmethyl)-7,7,25,28-tetramethyl-29-(2-methylpropyl)-1,9,12,15,18,21,24,27,30,33-decaoxotetratriacontahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontin-8-yl]-L-phenylalaninamide"                                                                            
PRD_001091 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-4-acetamido-5-[[(2S)-1-[[(3S,6S,15S,18S,24S,27S,32R,35S)-32-aminocarbonyl-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-3-ium-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-24-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,34-decakis(oxidanylidene)-15-(phenylmethyl)-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
