data_PRDCC_000159
# 
_chem_comp.id                                    PRD_000159 
_chem_comp.name                                  "Zervamicin IIB" 
_chem_comp.formula                               "C90 H139 N19 O22" 
_chem_comp.formula_weight                        1839.181 
_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_000159 C1   C1   C 0 1 N N N -11.573 -1.527 -1.101 15.547  -7.622  0.069  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_000159 O1   O1   O 0 1 N N N -10.493 -1.584 -1.691 15.477  -6.761  0.920  ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_000159 C2   C2   C 0 1 N N N -12.524 -2.725 -1.115 16.560  -8.730  0.198  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_000159 N1   N1   N 0 1 N N N -11.978 -0.469 -0.380 14.714  -7.591  -0.990 TRP 2  N    polymer 1 1 4   ? ? ? 
PRD_000159 C3   C3   C 0 1 N N S -11.099 0.700  -0.074 13.724  -6.518  -1.113 TRP 2  CA   polymer 1 1 5   ? ? ? 
PRD_000159 C4   C4   C 0 1 N N N -10.006 0.393  1.002  14.431  -5.187  -1.167 TRP 2  C    polymer 1 1 6   ? ? ? 
PRD_000159 O2   O2   O 0 1 N N N -8.849  0.773  0.804  15.567  -5.087  -0.755 TRP 2  O    polymer 1 1 7   ? ? ? 
PRD_000159 C5   C5   C 0 1 N N N -12.000 1.911  0.298  12.786  -6.549  0.095  TRP 2  CB   polymer 1 1 8   ? ? ? 
PRD_000159 C6   C6   C 0 1 Y N N -11.276 3.255  0.498  11.990  -7.828  0.080  TRP 2  CG   polymer 1 1 9   ? ? ? 
PRD_000159 C7   C7   C 0 1 Y N N -10.915 4.176  -0.509 10.760  -7.997  -0.431 TRP 2  CD1  polymer 1 1 10  ? ? ? 
PRD_000159 C8   C8   C 0 1 Y N N -10.855 3.826  1.688  12.413  -9.124  0.614  TRP 2  CD2  polymer 1 1 11  ? ? ? 
PRD_000159 N2   N2   N 0 1 Y N N -10.268 5.309  0.023  10.359  -9.295  -0.262 TRP 2  NE1  polymer 1 1 12  ? ? ? 
PRD_000159 C9   C9   C 0 1 Y N N -10.244 5.070  1.389  11.348  -10.011 0.374  TRP 2  CE2  polymer 1 1 13  ? ? ? 
PRD_000159 C10  C10  C 0 1 Y N N -10.949 3.378  3.030  13.569  -9.580  1.253  TRP 2  CE3  polymer 1 1 14  ? ? ? 
PRD_000159 C11  C11  C 0 1 Y N N -9.716  5.872  2.432  11.461  -11.337 0.778  TRP 2  CZ2  polymer 1 1 15  ? ? ? 
PRD_000159 C12  C12  C 0 1 Y N N -10.420 4.182  4.040  13.658  -10.887 1.641  TRP 2  CZ3  polymer 1 1 16  ? ? ? 
PRD_000159 C13  C13  C 0 1 Y N N -9.810  5.409  3.745  12.610  -11.766 1.406  TRP 2  CH2  polymer 1 1 17  ? ? ? 
PRD_000159 N3   N3   N 0 1 N N N -10.355 -0.308 2.102  13.799  -4.109  -1.672 ILE 3  N    polymer 1 1 18  ? ? ? 
PRD_000159 C14  C14  C 0 1 N N S -9.347  -0.933 3.014  14.444  -2.795  -1.626 ILE 3  CA   polymer 1 1 19  ? ? ? 
PRD_000159 C15  C15  C 0 1 N N N -8.457  -2.041 2.371  13.395  -1.726  -1.455 ILE 3  C    polymer 1 1 20  ? ? ? 
PRD_000159 O3   O3   O 0 1 N N N -7.270  -2.097 2.695  12.226  -2.034  -1.360 ILE 3  O    polymer 1 1 21  ? ? ? 
PRD_000159 C16  C16  C 0 1 N N S -9.939  -1.410 4.392  15.208  -2.555  -2.930 ILE 3  CB   polymer 1 1 22  ? ? ? 
PRD_000159 C17  C17  C 0 1 N N N -11.120 -2.428 4.282  14.262  -2.747  -4.118 ILE 3  CG1  polymer 1 1 23  ? ? ? 
PRD_000159 C18  C18  C 0 1 N N N -10.309 -0.223 5.310  16.365  -3.551  -3.034 ILE 3  CG2  polymer 1 1 24  ? ? ? 
PRD_000159 C19  C19  C 0 1 N N N -11.229 -3.425 5.447  13.222  -1.625  -4.128 ILE 3  CD1  polymer 1 1 25  ? ? ? 
PRD_000159 N4   N4   N 0 1 N N N -8.990  -2.883 1.462  13.756  -0.429  -1.407 GLN 4  N    polymer 1 1 26  ? ? ? 
PRD_000159 C20  C20  C 0 1 N N S -8.172  -3.828 0.652  12.752  0.601   -1.132 GLN 4  CA   polymer 1 1 27  ? ? ? 
PRD_000159 C21  C21  C 0 1 N N N -7.127  -3.149 -0.282 13.208  1.915   -1.712 GLN 4  C    polymer 1 1 28  ? ? ? 
PRD_000159 O4   O4   O 0 1 N N N -5.998  -3.635 -0.355 14.267  1.984   -2.298 GLN 4  O    polymer 1 1 29  ? ? ? 
PRD_000159 C22  C22  C 0 1 N N N -9.113  -4.781 -0.139 12.571  0.748   0.380  GLN 4  CB   polymer 1 1 30  ? ? ? 
PRD_000159 C23  C23  C 0 1 N N N -8.596  -6.232 -0.304 11.990  -0.547  0.952  GLN 4  CG   polymer 1 1 31  ? ? ? 
PRD_000159 C24  C24  C 0 1 N N N -8.572  -7.084 0.989  11.813  -0.404  2.442  GLN 4  CD   polymer 1 1 32  ? ? ? 
PRD_000159 O5   O5   O 0 1 N N N -9.083  -6.712 2.047  12.121  0.632   2.992  GLN 4  OE1  polymer 1 1 33  ? ? ? 
PRD_000159 N5   N5   N 0 1 N N N -7.980  -8.263 0.923  11.312  -1.426  3.162  GLN 4  NE2  polymer 1 1 34  ? ? ? 
PRD_000159 N6   N6   N 0 1 N N N -7.501  -2.041 -0.969 12.438  3.014   -1.581 DIV 5  N    polymer 1 1 35  ? ? ? 
PRD_000159 C25  C25  C 0 1 N N R -6.614  -1.201 -1.815 12.881  4.291   -2.145 DIV 5  CA   polymer 1 1 36  ? ? ? 
PRD_000159 C26  C26  C 0 1 N N N -6.129  -2.067 -3.025 14.213  4.695   -1.510 DIV 5  CB1  polymer 1 1 37  ? ? ? 
PRD_000159 C27  C27  C 0 1 N N N -7.117  -2.522 -4.119 14.064  4.719   0.013  DIV 5  CG1  polymer 1 1 38  ? ? ? 
PRD_000159 C28  C28  C 0 1 N N N -7.491  -0.025 -2.348 13.061  4.145   -3.658 DIV 5  CB2  polymer 1 1 39  ? ? ? 
PRD_000159 C29  C29  C 0 1 N N N -5.413  -0.569 -0.996 11.847  5.351   -1.862 DIV 5  C    polymer 1 1 40  ? ? ? 
PRD_000159 O6   O6   O 0 1 N N N -4.248  -0.724 -1.377 12.194  6.491   -1.639 DIV 5  O    polymer 1 1 41  ? ? ? 
PRD_000159 N7   N7   N 0 1 N N N -5.682  0.110  0.148  10.538  5.031   -1.857 ILE 6  N    polymer 1 1 42  ? ? ? 
PRD_000159 C30  C30  C 0 1 N N S -4.618  0.621  1.075  9.534   6.061   -1.582 ILE 6  CA   polymer 1 1 43  ? ? ? 
PRD_000159 C31  C31  C 0 1 N N N -3.793  -0.530 1.763  8.287   5.414   -1.036 ILE 6  C    polymer 1 1 44  ? ? ? 
PRD_000159 O7   O7   O 0 1 N N N -2.627  -0.291 2.078  8.243   4.211   -0.890 ILE 6  O    polymer 1 1 45  ? ? ? 
PRD_000159 C32  C32  C 0 1 N N S -5.190  1.702  2.071  9.197   6.804   -2.877 ILE 6  CB   polymer 1 1 46  ? ? ? 
PRD_000159 C33  C33  C 0 1 N N N -5.814  2.930  1.330  8.644   5.813   -3.904 ILE 6  CG1  polymer 1 1 47  ? ? ? 
PRD_000159 C34  C34  C 0 1 N N N -4.134  2.224  3.090  10.462  7.460   -3.432 ILE 6  CG2  polymer 1 1 48  ? ? ? 
PRD_000159 C35  C35  C 0 1 N N N -6.710  3.850  2.173  8.191   6.573   -5.153 ILE 6  CD1  polymer 1 1 49  ? ? ? 
PRD_000159 N8   N8   N 0 1 N N N -4.339  -1.752 1.955  7.222   6.173   -0.709 THR 7  N    polymer 1 1 50  ? ? ? 
PRD_000159 C36  C36  C 0 1 N N S -3.563  -2.950 2.383  6.011   5.544   -0.177 THR 7  CA   polymer 1 1 51  ? ? ? 
PRD_000159 C37  C37  C 0 1 N N N -2.561  -3.471 1.311  4.821   6.424   -0.462 THR 7  C    polymer 1 1 52  ? ? ? 
PRD_000159 O8   O8   O 0 1 N N N -1.393  -3.633 1.663  4.971   7.474   -1.051 THR 7  O    polymer 1 1 53  ? ? ? 
PRD_000159 C38  C38  C 0 1 N N R -4.514  -4.030 2.980  6.155   5.355   1.334  THR 7  CB   polymer 1 1 54  ? ? ? 
PRD_000159 O9   O9   O 0 1 N N N -5.210  -3.485 4.096  6.227   6.633   1.969  THR 7  OG1  polymer 1 1 55  ? ? ? 
PRD_000159 C39  C39  C 0 1 N N N -3.832  -5.320 3.477  7.432   4.565   1.630  THR 7  CG2  polymer 1 1 56  ? ? ? 
PRD_000159 N9   N9   N 0 1 N N N -2.967  -3.701 0.040  3.591   6.046   -0.062 AIB 8  N    polymer 1 1 57  ? ? ? 
PRD_000159 C40  C40  C 0 1 N N N -2.014  -3.998 -1.094 2.435   6.902   -0.338 AIB 8  CA   polymer 1 1 58  ? ? ? 
PRD_000159 C41  C41  C 0 1 N N N -0.872  -2.915 -1.301 1.189   6.255   0.208  AIB 8  C    polymer 1 1 59  ? ? ? 
PRD_000159 O10  O10  O 0 1 N N N 0.289   -3.239 -1.575 0.302   6.941   0.671  AIB 8  O    polymer 1 1 60  ? ? ? 
PRD_000159 C42  C42  C 0 1 N N N -2.880  -4.041 -2.381 2.638   8.264   0.329  AIB 8  CB1  polymer 1 1 61  ? ? ? 
PRD_000159 C43  C43  C 0 1 N N N -1.411  -5.424 -0.909 2.290   7.091   -1.850 AIB 8  CB2  polymer 1 1 62  ? ? ? 
PRD_000159 N10  N10  N 0 1 N N N -1.225  -1.624 -1.159 1.059   4.913   0.183  LEU 9  N    polymer 1 1 63  ? ? ? 
PRD_000159 C44  C44  C 0 1 N N S -0.276  -0.479 -1.240 -0.153  4.285   0.715  LEU 9  CA   polymer 1 1 64  ? ? ? 
PRD_000159 C45  C45  C 0 1 N N N 0.537   -0.164 0.063  0.160   2.874   1.142  LEU 9  C    polymer 1 1 65  ? ? ? 
PRD_000159 O11  O11  O 0 1 N N N 1.511   0.588  -0.040 1.284   2.436   1.014  LEU 9  O    polymer 1 1 66  ? ? ? 
PRD_000159 C46  C46  C 0 1 N N N -1.083  0.742  -1.767 -1.233  4.262   -0.368 LEU 9  CB   polymer 1 1 67  ? ? ? 
PRD_000159 C47  C47  C 0 1 N N N -1.441  0.694  -3.286 -1.639  5.697   -0.713 LEU 9  CG   polymer 1 1 68  ? ? ? 
PRD_000159 C48  C48  C 0 1 N N N -2.692  1.524  -3.632 -2.627  5.680   -1.881 LEU 9  CD1  polymer 1 1 69  ? ? ? 
PRD_000159 C49  C49  C 0 1 N N N -0.249  1.131  -4.161 -2.300  6.346   0.505  LEU 9  CD2  polymer 1 1 70  ? ? ? 
PRD_000159 N11  N11  N 0 1 N N N 0.188   -0.723 1.254  -0.810  2.097   1.665  AIB 10 N    polymer 1 1 71  ? ? ? 
PRD_000159 C50  C50  C 0 1 N N N 0.968   -0.602 2.532  -0.506  0.726   2.080  AIB 10 CA   polymer 1 1 72  ? ? ? 
PRD_000159 C51  C51  C 0 1 N N N 2.444   -1.178 2.392  -1.724  0.115   2.724  AIB 10 C    polymer 1 1 73  ? ? ? 
PRD_000159 O12  O12  O 0 1 N N N 3.373   -0.412 2.657  -2.277  -0.830  2.201  AIB 10 O    polymer 1 1 74  ? ? ? 
PRD_000159 C52  C52  C 0 1 N N N 0.180   -1.356 3.643  -0.108  -0.101  0.856  AIB 10 CB1  polymer 1 1 75  ? ? ? 
PRD_000159 C53  C53  C 0 1 N N N 0.944   0.894  2.987  0.649   0.740   3.083  AIB 10 CB2  polymer 1 1 76  ? ? ? 
PRD_000159 N12  N12  N 0 1 N N N 2.762   -2.436 1.926  -2.198  0.618   3.881  HYP 11 N    polymer 1 1 77  ? ? ? 
PRD_000159 C54  C54  C 0 1 N N S 4.136   -2.824 1.495  -3.309  0.059   4.667  HYP 11 CA   polymer 1 1 78  ? ? ? 
PRD_000159 C55  C55  C 0 1 N N N 4.739   -2.126 0.228  -4.563  0.032   3.833  HYP 11 C    polymer 1 1 79  ? ? ? 
PRD_000159 O13  O13  O 0 1 N N N 5.939   -2.307 -0.009 -4.541  0.438   2.690  HYP 11 O    polymer 1 1 80  ? ? ? 
PRD_000159 C56  C56  C 0 1 N N N 4.025   -4.352 1.330  -3.511  0.978   5.890  HYP 11 CB   polymer 1 1 81  ? ? ? 
PRD_000159 C57  C57  C 0 1 N N R 2.562   -4.616 0.981  -2.878  2.317   5.428  HYP 11 CG   polymer 1 1 82  ? ? ? 
PRD_000159 C58  C58  C 0 1 N N N 1.804   -3.543 1.766  -1.685  1.815   4.572  HYP 11 CD   polymer 1 1 83  ? ? ? 
PRD_000159 O14  O14  O 0 1 N N N 2.158   -5.920 1.375  -2.417  3.078   6.546  HYP 11 OD1  polymer 1 1 84  ? ? ? 
PRD_000159 N13  N13  N 0 1 N N N 3.982   -1.295 -0.524 -5.710  -0.444  4.357  GLN 12 N    polymer 1 1 85  ? ? ? 
PRD_000159 C59  C59  C 0 1 N N S 4.546   -0.384 -1.560 -6.930  -0.471  3.546  GLN 12 CA   polymer 1 1 86  ? ? ? 
PRD_000159 C60  C60  C 0 1 N N N 4.812   1.082  -1.093 -8.135  -0.440  4.450  GLN 12 C    polymer 1 1 87  ? ? ? 
PRD_000159 O15  O15  O 0 1 N N N 5.084   1.919  -1.955 -7.990  -0.400  5.654  GLN 12 O    polymer 1 1 88  ? ? ? 
PRD_000159 C61  C61  C 0 1 N N N 3.648   -0.391 -2.828 -6.956  -1.749  2.705  GLN 12 CB   polymer 1 1 89  ? ? ? 
PRD_000159 C62  C62  C 0 1 N N N 3.342   -1.778 -3.429 -5.802  -1.722  1.700  GLN 12 CG   polymer 1 1 90  ? ? ? 
PRD_000159 C63  C63  C 0 1 N N N 2.673   -1.699 -4.815 -5.828  -2.981  0.872  GLN 12 CD   polymer 1 1 91  ? ? ? 
PRD_000159 O16  O16  O 0 1 N N N 3.220   -1.149 -5.768 -6.684  -3.817  1.067  GLN 12 OE1  polymer 1 1 92  ? ? ? 
PRD_000159 N14  N14  N 0 1 N N N 1.484   -2.252 -4.969 -4.899  -3.177  -0.084 GLN 12 NE2  polymer 1 1 93  ? ? ? 
PRD_000159 N15  N15  N 0 1 N N N 4.801   1.388  0.227  -9.375  -0.458  3.922  AIB 13 N    polymer 1 1 94  ? ? ? 
PRD_000159 C64  C64  C 0 1 N N N 5.604   2.469  0.885  -10.547 -0.428  4.801  AIB 13 CA   polymer 1 1 95  ? ? ? 
PRD_000159 C65  C65  C 0 1 N N N 7.099   1.932  1.113  -11.801 -0.435  3.967  AIB 13 C    polymer 1 1 96  ? ? ? 
PRD_000159 O17  O17  O 0 1 N N N 8.029   2.488  0.506  -12.737 -1.139  4.283  AIB 13 O    polymer 1 1 97  ? ? ? 
PRD_000159 C66  C66  C 0 1 N N N 4.829   2.829  2.194  -10.533 -1.658  5.711  AIB 13 CB1  polymer 1 1 98  ? ? ? 
PRD_000159 C67  C67  C 0 1 N N N 5.581   3.812  0.096  -10.510 0.839   5.657  AIB 13 CB2  polymer 1 1 99  ? ? ? 
PRD_000159 N16  N16  N 0 1 N N N 7.426   0.846  1.896  -11.884 0.342   2.868  HYP 14 N    polymer 1 1 100 ? ? ? 
PRD_000159 C68  C68  C 0 1 N N S 8.811   0.338  2.060  -12.991 0.342   1.900  HYP 14 CA   polymer 1 1 101 ? ? ? 
PRD_000159 C69  C69  C 0 1 N N N 9.525   -0.269 0.815  -13.139 -1.029  1.291  HYP 14 C    polymer 1 1 102 ? ? ? 
PRD_000159 O18  O18  O 0 1 N N N 10.732  -0.048 0.701  -12.396 -1.926  1.629  HYP 14 O    polymer 1 1 103 ? ? ? 
PRD_000159 C70  C70  C 0 1 N N N 8.722   -0.679 3.217  -12.639 1.368   0.802  HYP 14 CB   polymer 1 1 104 ? ? ? 
PRD_000159 C71  C71  C 0 1 N N R 7.246   -1.025 3.418  -11.095 1.479   0.912  HYP 14 CG   polymer 1 1 105 ? ? ? 
PRD_000159 C72  C72  C 0 1 N N N 6.461   0.018  2.624  -10.883 1.336   2.442  HYP 14 CD   polymer 1 1 106 ? ? ? 
PRD_000159 O19  O19  O 0 1 N N N 6.897   -0.978 4.797  -10.639 2.751   0.449  HYP 14 OD1  polymer 1 1 107 ? ? ? 
PRD_000159 N17  N17  N 0 1 N N N 8.845   -1.037 -0.080 -14.098 -1.258  0.373  AIB 15 N    polymer 1 1 108 ? ? ? 
PRD_000159 C73  C73  C 0 1 N N N 9.471   -1.647 -1.299 -14.242 -2.591  -0.219 AIB 15 CA   polymer 1 1 109 ? ? ? 
PRD_000159 C74  C74  C 0 1 N N N 10.131  -0.576 -2.270 -15.444 -2.609  -1.128 AIB 15 C    polymer 1 1 110 ? ? ? 
PRD_000159 O20  O20  O 0 1 N N N 11.300  -0.770 -2.631 -15.346 -3.048  -2.254 AIB 15 O    polymer 1 1 111 ? ? ? 
PRD_000159 C75  C75  C 0 1 N N N 8.391   -2.467 -2.052 -12.987 -2.929  -1.026 AIB 15 CB1  polymer 1 1 112 ? ? ? 
PRD_000159 C76  C76  C 0 1 N N N 10.514  -2.707 -0.823 -14.428 -3.625  0.893  AIB 15 CB2  polymer 1 1 113 ? ? ? 
PRD_000159 N18  N18  N 0 1 N N N 9.520   0.587  -2.677 -16.628 -2.138  -0.689 PRO 16 N    polymer 1 1 114 ? ? ? 
PRD_000159 C77  C77  C 0 1 N N S 10.280  1.734  -3.238 -17.892 -2.163  -1.441 PRO 16 CA   polymer 1 1 115 ? ? ? 
PRD_000159 C78  C78  C 0 1 N N N 11.213  2.518  -2.272 -17.738 -1.393  -2.727 PRO 16 C    polymer 1 1 116 ? ? ? 
PRD_000159 O21  O21  O 0 1 N N N 12.200  3.082  -2.750 -16.678 -0.871  -2.998 PRO 16 O    polymer 1 1 117 ? ? ? 
PRD_000159 C79  C79  C 0 1 N N N 9.191   2.609  -3.885 -18.965 -1.496  -0.555 PRO 16 CB   polymer 1 1 118 ? ? ? 
PRD_000159 C80  C80  C 0 1 N N N 7.915   2.309  -3.102 -18.123 -0.626  0.415  PRO 16 CG   polymer 1 1 119 ? ? ? 
PRD_000159 C81  C81  C 0 1 N N N 8.102   0.922  -2.469 -16.873 -1.519  0.626  PRO 16 CD   polymer 1 1 120 ? ? ? 
PRD_000159 N19  N19  N 0 1 N N N 10.896  2.589  -0.965 -18.779 -1.285  -3.576 PHL 17 N    polymer 1 1 121 ? ? ? 
PRD_000159 C82  C82  C 0 1 N N S 11.585  3.523  -0.032 -18.629 -0.537  -4.827 PHL 17 CA   polymer 1 1 122 ? ? ? 
PRD_000159 C83  C83  C 0 1 N N N 12.084  2.795  1.234  -18.879 0.950   -4.564 PHL 17 C    polymer 1 1 123 ? ? ? 
PRD_000159 O22  O22  O 0 1 N N N 13.074  1.825  0.919  -20.239 1.142   -4.169 PHL 17 O    polymer 1 1 124 ? ? ? 
PRD_000159 C84  C84  C 0 1 N N N 10.622  4.686  0.331  -19.642 -1.050  -5.853 PHL 17 CB   polymer 1 1 125 ? ? ? 
PRD_000159 C85  C85  C 0 1 Y N N 10.129  5.565  -0.842 -19.320 -2.480  -6.203 PHL 17 CG   polymer 1 1 126 ? ? ? 
PRD_000159 C86  C86  C 0 1 Y N N 8.761   5.654  -1.119 -19.882 -3.513  -5.476 PHL 17 CD1  polymer 1 1 127 ? ? ? 
PRD_000159 C87  C87  C 0 1 Y N N 11.040  6.223  -1.679 -18.469 -2.759  -7.256 PHL 17 CD2  polymer 1 1 128 ? ? ? 
PRD_000159 C88  C88  C 0 1 Y N N 8.310   6.382  -2.216 -19.587 -4.825  -5.798 PHL 17 CE1  polymer 1 1 129 ? ? ? 
PRD_000159 C89  C89  C 0 1 Y N N 10.588  6.948  -2.778 -18.174 -4.071  -7.577 PHL 17 CE2  polymer 1 1 130 ? ? ? 
PRD_000159 C90  C90  C 0 1 Y N N 9.223   7.032  -3.042 -18.731 -5.104  -6.847 PHL 17 CZ   polymer 1 1 131 ? ? ? 
PRD_000159 H1   H1   H 0 1 N N N -12.076 -3.543 -1.699 16.120  -9.563  0.746  ACE 1  H1   polymer 1 1 132 ? ? ? 
PRD_000159 H2   H2   H 0 1 N N N -12.700 -3.065 -0.084 16.860  -9.066  -0.794 ACE 1  H2   polymer 1 1 133 ? ? ? 
PRD_000159 H3   H3   H 0 1 N N N -13.480 -2.429 -1.572 17.434  -8.362  0.737  ACE 1  H3   polymer 1 1 134 ? ? ? 
PRD_000159 H4   H4   H 0 1 N N N -12.915 -0.463 -0.030 14.769  -8.280  -1.671 TRP 2  H    polymer 1 1 135 ? ? ? 
PRD_000159 H5   H5   H 0 1 N N N -10.568 0.968  -0.999 13.146  -6.659  -2.026 TRP 2  HA   polymer 1 1 136 ? ? ? 
PRD_000159 H6   H6   H 0 1 N N N -12.737 2.042  -0.508 13.372  -6.496  1.012  TRP 2  HB2  polymer 1 1 137 ? ? ? 
PRD_000159 H7   H7   H 0 1 N N N -12.522 1.667  1.235  12.106  -5.697  0.049  TRP 2  HB3  polymer 1 1 138 ? ? ? 
PRD_000159 H8   H8   H 0 1 N N N -11.111 4.030  -1.561 10.174  -7.224  -0.905 TRP 2  HD1  polymer 1 1 139 ? ? ? 
PRD_000159 H9   H9   H 0 1 N N N -9.909  6.102  -0.470 9.507   -9.657  -0.551 TRP 2  HE1  polymer 1 1 140 ? ? ? 
PRD_000159 H10  H10  H 0 1 N N N -11.420 2.435  3.265  14.389  -8.902  1.438  TRP 2  HE3  polymer 1 1 141 ? ? ? 
PRD_000159 H11  H11  H 0 1 N N N -9.250  6.822  2.215  10.651  -12.029 0.600  TRP 2  HZ2  polymer 1 1 142 ? ? ? 
PRD_000159 H12  H12  H 0 1 N N N -10.482 3.853  5.067  14.552  -11.239 2.135  TRP 2  HZ3  polymer 1 1 143 ? ? ? 
PRD_000159 H13  H13  H 0 1 N N N -9.405  6.007  4.548  12.696  -12.796 1.718  TRP 2  HH2  polymer 1 1 144 ? ? ? 
PRD_000159 H14  H14  H 0 1 N N N -11.326 -0.414 2.316  12.918  -4.204  -2.066 ILE 3  H    polymer 1 1 145 ? ? ? 
PRD_000159 H15  H15  H 0 1 N N N -8.647  -0.126 3.275  15.139  -2.760  -0.787 ILE 3  HA   polymer 1 1 146 ? ? ? 
PRD_000159 H16  H16  H 0 1 N N N -9.124  -1.946 4.899  15.601  -1.538  -2.940 ILE 3  HB   polymer 1 1 147 ? ? ? 
PRD_000159 H17  H17  H 0 0 N N N -12.059 -1.857 4.232  14.833  -2.721  -5.045 ILE 3  HG12 polymer 1 1 148 ? ? ? 
PRD_000159 H18  H18  H 0 0 N N N -10.990 -3.002 3.353  13.757  -3.709  -4.028 ILE 3  HG13 polymer 1 1 149 ? ? ? 
PRD_000159 H19  H19  H 0 0 N N N -10.717 -0.605 6.258  15.967  -4.561  -3.126 ILE 3  HG21 polymer 1 1 150 ? ? ? 
PRD_000159 H20  H20  H 0 0 N N N -9.410  0.377  5.513  16.968  -3.316  -3.911 ILE 3  HG22 polymer 1 1 151 ? ? ? 
PRD_000159 H21  H21  H 0 0 N N N -11.063 0.404  4.812  16.983  -3.483  -2.139 ILE 3  HG23 polymer 1 1 152 ? ? ? 
PRD_000159 H22  H22  H 0 0 N N N -12.085 -4.095 5.278  12.605  -1.709  -5.022 ILE 3  HD11 polymer 1 1 153 ? ? ? 
PRD_000159 H23  H23  H 0 0 N N N -10.305 -4.019 5.508  12.592  -1.705  -3.242 ILE 3  HD12 polymer 1 1 154 ? ? ? 
PRD_000159 H24  H24  H 0 0 N N N -11.374 -2.874 6.388  13.729  -0.660  -4.126 ILE 3  HD13 polymer 1 1 155 ? ? ? 
PRD_000159 H25  H25  H 0 1 N N N -9.981  -2.872 1.326  14.681  -0.177  -1.554 GLN 4  H    polymer 1 1 156 ? ? ? 
PRD_000159 H26  H26  H 0 1 N N N -7.605  -4.457 1.354  11.803  0.314   -1.585 GLN 4  HA   polymer 1 1 157 ? ? ? 
PRD_000159 H27  H27  H 0 1 N N N -10.078 -4.821 0.388  13.538  0.948   0.844  GLN 4  HB2  polymer 1 1 158 ? ? ? 
PRD_000159 H28  H28  H 0 1 N N N -9.261  -4.357 -1.143 11.891  1.574   0.587  GLN 4  HB3  polymer 1 1 159 ? ? ? 
PRD_000159 H29  H29  H 0 1 N N N -9.243  -6.741 -1.033 11.024  -0.748  0.489  GLN 4  HG2  polymer 1 1 160 ? ? ? 
PRD_000159 H30  H30  H 0 1 N N N -7.570  -6.183 -0.696 12.671  -1.373  0.745  GLN 4  HG3  polymer 1 1 161 ? ? ? 
PRD_000159 H31  H31  H 0 0 N N N -7.947  -8.852 1.731  11.065  -2.255  2.722  GLN 4  HE21 polymer 1 1 162 ? ? ? 
PRD_000159 H32  H32  H 0 0 N N N -7.565  -8.567 0.065  11.198  -1.334  4.121  GLN 4  HE22 polymer 1 1 163 ? ? ? 
PRD_000159 H33  H33  H 0 1 N N N -8.460  -1.765 -0.900 11.590  2.958   -1.112 DIV 5  H    polymer 1 1 164 ? ? ? 
PRD_000159 H34  H34  H 0 0 N N N -5.345  -1.485 -3.533 14.982  3.974   -1.788 DIV 5  HB11 polymer 1 1 165 ? ? ? 
PRD_000159 H35  H35  H 0 0 N N N -5.689  -2.981 -2.600 14.498  5.686   -1.863 DIV 5  HB12 polymer 1 1 166 ? ? ? 
PRD_000159 H36  H36  H 0 0 N N N -6.581  -3.116 -4.874 15.013  5.007   0.466  DIV 5  HG11 polymer 1 1 167 ? ? ? 
PRD_000159 H37  H37  H 0 0 N N N -7.909  -3.135 -3.665 13.295  5.440   0.292  DIV 5  HG12 polymer 1 1 168 ? ? ? 
PRD_000159 H38  H38  H 0 0 N N N -7.566  -1.639 -4.598 13.779  3.728   0.366  DIV 5  HG13 polymer 1 1 169 ? ? ? 
PRD_000159 H39  H39  H 0 0 N N N -6.878  0.631  -2.984 12.112  3.857   -4.110 DIV 5  HB21 polymer 1 1 170 ? ? ? 
PRD_000159 H40  H40  H 0 0 N N N -8.328  -0.429 -2.937 13.391  5.095   -4.077 DIV 5  HB22 polymer 1 1 171 ? ? ? 
PRD_000159 H41  H41  H 0 0 N N N -7.885  0.552  -1.499 13.809  3.378   -3.862 DIV 5  HB23 polymer 1 1 172 ? ? ? 
PRD_000159 H42  H42  H 0 1 N N N -6.639  0.279  0.386  10.261  4.119   -2.036 ILE 6  H    polymer 1 1 173 ? ? ? 
PRD_000159 H43  H43  H 0 1 N N N -3.896  1.160  0.444  9.928   6.767   -0.851 ILE 6  HA   polymer 1 1 174 ? ? ? 
PRD_000159 H44  H44  H 0 1 N N N -5.995  1.222  2.647  8.450   7.570   -2.673 ILE 6  HB   polymer 1 1 175 ? ? ? 
PRD_000159 H45  H45  H 0 0 N N N -4.987  3.538  0.934  9.421   5.099   -4.175 ILE 6  HG12 polymer 1 1 176 ? ? ? 
PRD_000159 H46  H46  H 0 0 N N N -6.419  2.546  0.495  7.795   5.281   -3.475 ILE 6  HG13 polymer 1 1 177 ? ? ? 
PRD_000159 H47  H47  H 0 0 N N N -4.599  2.971  3.750  10.222  7.989   -4.355 ILE 6  HG21 polymer 1 1 178 ? ? ? 
PRD_000159 H48  H48  H 0 0 N N N -3.760  1.384  3.693  10.856  8.166   -2.701 ILE 6  HG22 polymer 1 1 179 ? ? ? 
PRD_000159 H49  H49  H 0 0 N N N -3.297  2.686  2.546  11.210  6.694   -3.637 ILE 6  HG23 polymer 1 1 180 ? ? ? 
PRD_000159 H50  H50  H 0 0 N N N -7.087  4.671  1.545  7.797   5.867   -5.884 ILE 6  HD11 polymer 1 1 181 ? ? ? 
PRD_000159 H51  H51  H 0 0 N N N -7.558  3.273  2.569  7.414   7.287   -4.882 ILE 6  HD12 polymer 1 1 182 ? ? ? 
PRD_000159 H52  H52  H 0 0 N N N -6.127  4.265  3.008  9.040   7.105   -5.582 ILE 6  HD13 polymer 1 1 183 ? ? ? 
PRD_000159 H53  H53  H 0 1 N N N -5.321  -1.858 1.801  7.258   7.135   -0.825 THR 7  H    polymer 1 1 184 ? ? ? 
PRD_000159 H54  H54  H 0 1 N N N -2.938  -2.619 3.225  5.866   4.574   -0.652 THR 7  HA   polymer 1 1 185 ? ? ? 
PRD_000159 H55  H55  H 0 1 N N N -5.236  -4.309 2.199  5.293   4.807   1.716  THR 7  HB   polymer 1 1 186 ? ? ? 
PRD_000159 H56  H56  H 0 1 N N N -5.951  -2.976 3.790  6.320   6.589   2.931  THR 7  HG1  polymer 1 1 187 ? ? ? 
PRD_000159 H57  H57  H 0 0 N N N -4.593  -6.007 3.875  8.294   5.113   1.248  THR 7  HG21 polymer 1 1 188 ? ? ? 
PRD_000159 H58  H58  H 0 0 N N N -3.305  -5.802 2.640  7.535   4.431   2.706  THR 7  HG22 polymer 1 1 189 ? ? ? 
PRD_000159 H59  H59  H 0 0 N N N -3.111  -5.071 4.270  7.377   3.590   1.145  THR 7  HG23 polymer 1 1 190 ? ? ? 
PRD_000159 H60  H60  H 0 1 N N N -3.947  -3.673 -0.158 3.471   5.206   0.409  AIB 8  H    polymer 1 1 191 ? ? ? 
PRD_000159 H61  H61  H 0 0 N N N -2.238  -4.255 -3.248 3.539   8.731   -0.067 AIB 8  HB11 polymer 1 1 192 ? ? ? 
PRD_000159 H62  H62  H 0 0 N N N -3.641  -4.829 -2.285 1.777   8.901   0.123  AIB 8  HB12 polymer 1 1 193 ? ? ? 
PRD_000159 H63  H63  H 0 0 N N N -3.375  -3.069 -2.522 2.740   8.129   1.406  AIB 8  HB13 polymer 1 1 194 ? ? ? 
PRD_000159 H64  H64  H 0 0 N N N -0.717  -5.639 -1.735 2.146   6.121   -2.325 AIB 8  HB21 polymer 1 1 195 ? ? ? 
PRD_000159 H65  H65  H 0 0 N N N -0.869  -5.471 0.047  1.430   7.728   -2.056 AIB 8  HB22 polymer 1 1 196 ? ? ? 
PRD_000159 H66  H66  H 0 0 N N N -2.222  -6.167 -0.908 3.192   7.559   -2.245 AIB 8  HB23 polymer 1 1 197 ? ? ? 
PRD_000159 H67  H67  H 0 1 N N N -2.189  -1.420 -0.988 1.768   4.365   -0.187 LEU 9  H    polymer 1 1 198 ? ? ? 
PRD_000159 H68  H68  H 0 1 N N N 0.464   -0.723 -2.016 -0.510  4.853   1.573  LEU 9  HA   polymer 1 1 199 ? ? ? 
PRD_000159 H69  H69  H 0 1 N N N -2.022  0.801  -1.197 -0.844  3.771   -1.260 LEU 9  HB2  polymer 1 1 200 ? ? ? 
PRD_000159 H70  H70  H 0 1 N N N -0.487  1.648  -1.586 -2.103  3.716   -0.003 LEU 9  HB3  polymer 1 1 201 ? ? ? 
PRD_000159 H71  H71  H 0 1 N N N -1.663  -0.354 -3.534 -0.754  6.268   -0.993 LEU 9  HG   polymer 1 1 202 ? ? ? 
PRD_000159 H72  H72  H 0 0 N N N -2.894  1.452  -4.711 -3.512  5.109   -1.601 LEU 9  HD11 polymer 1 1 203 ? ? ? 
PRD_000159 H73  H73  H 0 0 N N N -3.555  1.137  -3.071 -2.916  6.702   -2.127 LEU 9  HD12 polymer 1 1 204 ? ? ? 
PRD_000159 H74  H74  H 0 0 N N N -2.520  2.576  -3.361 -2.156  5.218   -2.749 LEU 9  HD13 polymer 1 1 205 ? ? ? 
PRD_000159 H75  H75  H 0 0 N N N -0.536  1.085  -5.222 -3.185  5.775   0.785  LEU 9  HD21 polymer 1 1 206 ? ? ? 
PRD_000159 H76  H76  H 0 0 N N N 0.037   2.161  -3.903 -1.596  6.358   1.337  LEU 9  HD22 polymer 1 1 207 ? ? ? 
PRD_000159 H77  H77  H 0 0 N N N 0.603   0.458  -3.982 -2.589  7.368   0.259  LEU 9  HD23 polymer 1 1 208 ? ? ? 
PRD_000159 H78  H78  H 0 1 N N N -0.657  -1.258 1.280  -1.709  2.447   1.767  AIB 10 H    polymer 1 1 209 ? ? ? 
PRD_000159 H79  H79  H 0 0 N N N 0.728   -1.285 4.594  0.773   0.341   0.389  AIB 10 HB11 polymer 1 1 210 ? ? ? 
PRD_000159 H80  H80  H 0 0 N N N -0.815  -0.902 3.759  0.118   -1.122  1.164  AIB 10 HB12 polymer 1 1 211 ? ? ? 
PRD_000159 H81  H81  H 0 0 N N N 0.070   -2.414 3.361  -0.931  -0.112  0.141  AIB 10 HB13 polymer 1 1 212 ? ? ? 
PRD_000159 H82  H82  H 0 0 N N N 1.511   1.002  3.923  0.365   1.329   3.955  AIB 10 HB21 polymer 1 1 213 ? ? ? 
PRD_000159 H83  H83  H 0 0 N N N 1.400   1.522  2.207  0.874   -0.280  3.392  AIB 10 HB22 polymer 1 1 214 ? ? ? 
PRD_000159 H84  H84  H 0 0 N N N -0.097  1.211  3.150  1.529   1.182   2.617  AIB 10 HB23 polymer 1 1 215 ? ? ? 
PRD_000159 H85  H85  H 0 1 N N N 4.824   -2.631 2.331  -3.060  -0.950  4.995  HYP 11 HA   polymer 1 1 216 ? ? ? 
PRD_000159 H86  H86  H 0 1 N N N 4.683   -4.701 0.520  -4.573  1.107   6.103  HYP 11 HB2  polymer 1 1 217 ? ? ? 
PRD_000159 H87  H87  H 0 1 N N N 4.295   -4.861 2.267  -2.987  0.583   6.760  HYP 11 HB3  polymer 1 1 218 ? ? ? 
PRD_000159 H88  H88  H 0 1 N N N 2.407   -4.462 -0.097 -3.579  2.895   4.826  HYP 11 HG   polymer 1 1 219 ? ? ? 
PRD_000159 H89  H89  H 0 0 N N N 1.493   -3.930 2.748  -0.841  1.553   5.209  HYP 11 HD22 polymer 1 1 220 ? ? ? 
PRD_000159 H90  H90  H 0 0 N N N 0.918   -3.209 1.206  -1.393  2.575   3.847  HYP 11 HD23 polymer 1 1 221 ? ? ? 
PRD_000159 H91  H91  H 0 1 N N N 1.246   -6.053 1.145  -2.013  3.924   6.307  HYP 11 HD1  polymer 1 1 222 ? ? ? 
PRD_000159 H92  H92  H 0 1 N N N 2.993   -1.292 -0.377 -5.728  -0.769  5.271  GLN 12 H    polymer 1 1 223 ? ? ? 
PRD_000159 H93  H93  H 0 1 N N N 5.520   -0.797 -1.863 -6.948  0.397   2.887  GLN 12 HA   polymer 1 1 224 ? ? ? 
PRD_000159 H94  H94  H 0 1 N N N 2.690   0.081  -2.565 -6.848  -2.616  3.358  GLN 12 HB2  polymer 1 1 225 ? ? ? 
PRD_000159 H95  H95  H 0 1 N N N 4.152   0.208  -3.601 -7.903  -1.813  2.170  GLN 12 HB3  polymer 1 1 226 ? ? ? 
PRD_000159 H96  H96  H 0 1 N N N 4.286   -2.334 -3.527 -5.910  -0.855  1.048  GLN 12 HG2  polymer 1 1 227 ? ? ? 
PRD_000159 H97  H97  H 0 1 N N N 2.669   -2.316 -2.745 -4.855  -1.658  2.236  GLN 12 HG3  polymer 1 1 228 ? ? ? 
PRD_000159 H98  H98  H 0 0 N N N 1.031   -2.223 -5.860 -4.214  -2.507  -0.240 GLN 12 HE21 polymer 1 1 229 ? ? ? 
PRD_000159 H99  H99  H 0 0 N N N 1.037   -2.700 -4.195 -4.915  -3.987  -0.617 GLN 12 HE22 polymer 1 1 230 ? ? ? 
PRD_000159 H100 H100 H 0 1 N N N 4.203   0.843  0.815  -9.492  -0.490  2.960  AIB 13 H    polymer 1 1 231 ? ? ? 
PRD_000159 H101 H101 H 0 0 N N N 5.367   3.623  2.732  -9.625  -1.654  6.314  AIB 13 HB11 polymer 1 1 232 ? ? ? 
PRD_000159 H102 H102 H 0 0 N N N 3.819   3.180  1.937  -11.404 -1.636  6.365  AIB 13 HB12 polymer 1 1 233 ? ? ? 
PRD_000159 H103 H103 H 0 0 N N N 4.756   1.937  2.834  -10.559 -2.562  5.101  AIB 13 HB13 polymer 1 1 234 ? ? ? 
PRD_000159 H104 H104 H 0 0 N N N 6.186   4.561  0.628  -10.520 1.716   5.009  AIB 13 HB21 polymer 1 1 235 ? ? ? 
PRD_000159 H105 H105 H 0 0 N N N 5.996   3.653  -0.910 -11.382 0.861   6.311  AIB 13 HB22 polymer 1 1 236 ? ? ? 
PRD_000159 H106 H106 H 0 0 N N N 4.544   4.170  0.012  -9.602  0.844   6.261  AIB 13 HB23 polymer 1 1 237 ? ? ? 
PRD_000159 H107 H107 H 0 1 N N N 9.435   1.173  2.411  -13.917 0.629   2.396  HYP 14 HA   polymer 1 1 238 ? ? ? 
PRD_000159 H108 H108 H 0 1 N N N 9.289   -1.587 2.962  -12.930 0.997   -0.180 HYP 14 HB2  polymer 1 1 239 ? ? ? 
PRD_000159 H109 H109 H 0 1 N N N 9.132   -0.237 4.137  -13.110 2.329   1.008  HYP 14 HB3  polymer 1 1 240 ? ? ? 
PRD_000159 H110 H110 H 0 1 N N N 7.048   -2.023 3.000  -10.606 0.669   0.369  HYP 14 HG   polymer 1 1 241 ? ? ? 
PRD_000159 H111 H111 H 0 0 N N N 5.872   0.645  3.310  -11.058 2.289   2.941  HYP 14 HD22 polymer 1 1 242 ? ? ? 
PRD_000159 H112 H112 H 0 0 N N N 5.786   -0.482 1.914  -9.876  0.976   2.653  HYP 14 HD23 polymer 1 1 243 ? ? ? 
PRD_000159 H113 H113 H 0 1 N N N 5.978   -1.196 4.899  -9.680  2.867   0.499  HYP 14 HD1  polymer 1 1 244 ? ? ? 
PRD_000159 H114 H114 H 0 1 N N N 7.873   -1.204 0.085  -14.693 -0.541  0.103  AIB 15 H    polymer 1 1 245 ? ? ? 
PRD_000159 H115 H115 H 0 0 N N N 8.835   -2.922 -2.950 -12.118 -2.916  -0.368 AIB 15 HB11 polymer 1 1 246 ? ? ? 
PRD_000159 H116 H116 H 0 0 N N N 8.006   -3.259 -1.393 -13.095 -3.921  -1.466 AIB 15 HB12 polymer 1 1 247 ? ? ? 
PRD_000159 H117 H117 H 0 0 N N N 7.566   -1.802 -2.347 -12.855 -2.193  -1.818 AIB 15 HB13 polymer 1 1 248 ? ? ? 
PRD_000159 H118 H118 H 0 0 N N N 10.990  -3.172 -1.699 -15.322 -3.384  1.468  AIB 15 HB21 polymer 1 1 249 ? ? ? 
PRD_000159 H119 H119 H 0 0 N N N 11.281  -2.215 -0.206 -14.536 -4.616  0.453  AIB 15 HB22 polymer 1 1 250 ? ? ? 
PRD_000159 H120 H120 H 0 0 N N N 10.006  -3.480 -0.228 -13.559 -3.612  1.551  AIB 15 HB23 polymer 1 1 251 ? ? ? 
PRD_000159 H121 H121 H 0 1 N N N 10.912  1.350  -4.052 -18.174 -3.193  -1.657 PRO 16 HA   polymer 1 1 252 ? ? ? 
PRD_000159 H122 H122 H 0 1 N N N 9.453   3.674  -3.802 -19.628 -0.873  -1.155 PRO 16 HB2  polymer 1 1 253 ? ? ? 
PRD_000159 H123 H123 H 0 1 N N N 9.064   2.345  -4.945 -19.532 -2.247  -0.005 PRO 16 HB3  polymer 1 1 254 ? ? ? 
PRD_000159 H124 H124 H 0 1 N N N 7.764   3.066  -2.318 -17.854 0.325   -0.046 PRO 16 HG2  polymer 1 1 255 ? ? ? 
PRD_000159 H125 H125 H 0 1 N N N 7.048   2.303  -3.778 -18.651 -0.466  1.355  PRO 16 HG3  polymer 1 1 256 ? ? ? 
PRD_000159 H126 H126 H 0 1 N N N 7.455   0.183  -2.964 -17.073 -2.286  1.375  PRO 16 HD2  polymer 1 1 257 ? ? ? 
PRD_000159 H127 H127 H 0 1 N N N 7.867   0.954  -1.395 -16.018 -0.911  0.924  PRO 16 HD3  polymer 1 1 258 ? ? ? 
PRD_000159 H128 H128 H 0 1 N N N 10.174  1.995  -0.609 -19.627 -1.703  -3.360 PHL 17 H    polymer 1 1 259 ? ? ? 
PRD_000159 H129 H129 H 0 1 N N N 12.458  3.954  -0.544 -17.619 -0.673  -5.213 PHL 17 HA   polymer 1 1 260 ? ? ? 
PRD_000159 H130 H130 H 0 1 N N N 12.515  3.534  1.925  -18.217 1.294   -3.770 PHL 17 HC1  polymer 1 1 261 ? ? ? 
PRD_000159 H131 H131 H 0 1 N N N 11.233  2.293  1.717  -18.681 1.517   -5.474 PHL 17 HC2  polymer 1 1 262 ? ? ? 
PRD_000159 H132 H132 H 0 1 N N N 13.361  1.395  1.716  -20.469 2.063   -3.986 PHL 17 HO   polymer 1 1 263 ? ? ? 
PRD_000159 H133 H133 H 0 1 N N N 9.737   4.248  0.816  -20.646 -0.997  -5.431 PHL 17 HB2  polymer 1 1 264 ? ? ? 
PRD_000159 H134 H134 H 0 1 N N N 11.144  5.342  1.044  -19.592 -0.436  -6.752 PHL 17 HB3  polymer 1 1 265 ? ? ? 
PRD_000159 H135 H135 H 0 1 N N N 8.050   5.155  -0.477 -20.550 -3.295  -4.656 PHL 17 HD1  polymer 1 1 266 ? ? ? 
PRD_000159 H136 H136 H 0 1 N N N 12.098  6.167  -1.470 -18.034 -1.952  -7.827 PHL 17 HD2  polymer 1 1 267 ? ? ? 
PRD_000159 H137 H137 H 0 1 N N N 7.252   6.443  -2.426 -20.025 -5.632  -5.229 PHL 17 HE1  polymer 1 1 268 ? ? ? 
PRD_000159 H138 H138 H 0 1 N N N 11.295  7.445  -3.425 -17.508 -4.289  -8.400 PHL 17 HE2  polymer 1 1 269 ? ? ? 
PRD_000159 H139 H139 H 0 1 N N N 8.872   7.603  -3.889 -18.500 -6.129  -7.097 PHL 17 HZ   polymer 1 1 270 ? ? ? 
# 
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_000159 C1  O1   DOUB N N 1   
PRD_000159 C1  C2   SING N N 2   
PRD_000159 C2  H1   SING N N 3   
PRD_000159 C2  H2   SING N N 4   
PRD_000159 C2  H3   SING N N 5   
PRD_000159 N1  C3   SING N N 6   
PRD_000159 N1  H4   SING N N 7   
PRD_000159 C3  C4   SING N N 8   
PRD_000159 C3  C5   SING N N 9   
PRD_000159 C3  H5   SING N N 10  
PRD_000159 C4  O2   DOUB N N 11  
PRD_000159 C5  C6   SING N N 12  
PRD_000159 C5  H6   SING N N 13  
PRD_000159 C5  H7   SING N N 14  
PRD_000159 C6  C7   DOUB Y N 15  
PRD_000159 C6  C8   SING Y N 16  
PRD_000159 C7  N2   SING Y N 17  
PRD_000159 C7  H8   SING N N 18  
PRD_000159 C8  C9   DOUB Y N 19  
PRD_000159 C8  C10  SING Y N 20  
PRD_000159 N2  C9   SING Y N 21  
PRD_000159 N2  H9   SING N N 22  
PRD_000159 C9  C11  SING Y N 23  
PRD_000159 C10 C12  DOUB Y N 24  
PRD_000159 C10 H10  SING N N 25  
PRD_000159 C11 C13  DOUB Y N 26  
PRD_000159 C11 H11  SING N N 27  
PRD_000159 C12 C13  SING Y N 28  
PRD_000159 C12 H12  SING N N 29  
PRD_000159 C13 H13  SING N N 30  
PRD_000159 N3  C14  SING N N 31  
PRD_000159 N3  H14  SING N N 32  
PRD_000159 C14 C15  SING N N 33  
PRD_000159 C14 C16  SING N N 34  
PRD_000159 C14 H15  SING N N 35  
PRD_000159 C15 O3   DOUB N N 36  
PRD_000159 C16 C17  SING N N 37  
PRD_000159 C16 C18  SING N N 38  
PRD_000159 C16 H16  SING N N 39  
PRD_000159 C17 C19  SING N N 40  
PRD_000159 C17 H17  SING N N 41  
PRD_000159 C17 H18  SING N N 42  
PRD_000159 C18 H19  SING N N 43  
PRD_000159 C18 H20  SING N N 44  
PRD_000159 C18 H21  SING N N 45  
PRD_000159 C19 H22  SING N N 46  
PRD_000159 C19 H23  SING N N 47  
PRD_000159 C19 H24  SING N N 48  
PRD_000159 N4  C20  SING N N 49  
PRD_000159 N4  H25  SING N N 50  
PRD_000159 C20 C21  SING N N 51  
PRD_000159 C20 C22  SING N N 52  
PRD_000159 C20 H26  SING N N 53  
PRD_000159 C21 O4   DOUB N N 54  
PRD_000159 C22 C23  SING N N 55  
PRD_000159 C22 H27  SING N N 56  
PRD_000159 C22 H28  SING N N 57  
PRD_000159 C23 C24  SING N N 58  
PRD_000159 C23 H29  SING N N 59  
PRD_000159 C23 H30  SING N N 60  
PRD_000159 C24 O5   DOUB N N 61  
PRD_000159 C24 N5   SING N N 62  
PRD_000159 N5  H31  SING N N 63  
PRD_000159 N5  H32  SING N N 64  
PRD_000159 N6  C25  SING N N 65  
PRD_000159 N6  H33  SING N N 66  
PRD_000159 C25 C26  SING N N 67  
PRD_000159 C25 C28  SING N N 68  
PRD_000159 C25 C29  SING N N 69  
PRD_000159 C26 C27  SING N N 70  
PRD_000159 C26 H34  SING N N 71  
PRD_000159 C26 H35  SING N N 72  
PRD_000159 C27 H36  SING N N 73  
PRD_000159 C27 H37  SING N N 74  
PRD_000159 C27 H38  SING N N 75  
PRD_000159 C28 H39  SING N N 76  
PRD_000159 C28 H40  SING N N 77  
PRD_000159 C28 H41  SING N N 78  
PRD_000159 C29 O6   DOUB N N 79  
PRD_000159 N7  C30  SING N N 80  
PRD_000159 N7  H42  SING N N 81  
PRD_000159 C30 C31  SING N N 82  
PRD_000159 C30 C32  SING N N 83  
PRD_000159 C30 H43  SING N N 84  
PRD_000159 C31 O7   DOUB N N 85  
PRD_000159 C32 C33  SING N N 86  
PRD_000159 C32 C34  SING N N 87  
PRD_000159 C32 H44  SING N N 88  
PRD_000159 C33 C35  SING N N 89  
PRD_000159 C33 H45  SING N N 90  
PRD_000159 C33 H46  SING N N 91  
PRD_000159 C34 H47  SING N N 92  
PRD_000159 C34 H48  SING N N 93  
PRD_000159 C34 H49  SING N N 94  
PRD_000159 C35 H50  SING N N 95  
PRD_000159 C35 H51  SING N N 96  
PRD_000159 C35 H52  SING N N 97  
PRD_000159 N8  C36  SING N N 98  
PRD_000159 N8  H53  SING N N 99  
PRD_000159 C36 C37  SING N N 100 
PRD_000159 C36 C38  SING N N 101 
PRD_000159 C36 H54  SING N N 102 
PRD_000159 C37 O8   DOUB N N 103 
PRD_000159 C38 O9   SING N N 104 
PRD_000159 C38 C39  SING N N 105 
PRD_000159 C38 H55  SING N N 106 
PRD_000159 O9  H56  SING N N 107 
PRD_000159 C39 H57  SING N N 108 
PRD_000159 C39 H58  SING N N 109 
PRD_000159 C39 H59  SING N N 110 
PRD_000159 N9  C40  SING N N 111 
PRD_000159 N9  H60  SING N N 112 
PRD_000159 C40 C41  SING N N 113 
PRD_000159 C40 C42  SING N N 114 
PRD_000159 C40 C43  SING N N 115 
PRD_000159 C41 O10  DOUB N N 116 
PRD_000159 C42 H61  SING N N 117 
PRD_000159 C42 H62  SING N N 118 
PRD_000159 C42 H63  SING N N 119 
PRD_000159 C43 H64  SING N N 120 
PRD_000159 C43 H65  SING N N 121 
PRD_000159 C43 H66  SING N N 122 
PRD_000159 N10 C44  SING N N 123 
PRD_000159 N10 H67  SING N N 124 
PRD_000159 C44 C45  SING N N 125 
PRD_000159 C44 C46  SING N N 126 
PRD_000159 C44 H68  SING N N 127 
PRD_000159 C45 O11  DOUB N N 128 
PRD_000159 C46 C47  SING N N 129 
PRD_000159 C46 H69  SING N N 130 
PRD_000159 C46 H70  SING N N 131 
PRD_000159 C47 C48  SING N N 132 
PRD_000159 C47 C49  SING N N 133 
PRD_000159 C47 H71  SING N N 134 
PRD_000159 C48 H72  SING N N 135 
PRD_000159 C48 H73  SING N N 136 
PRD_000159 C48 H74  SING N N 137 
PRD_000159 C49 H75  SING N N 138 
PRD_000159 C49 H76  SING N N 139 
PRD_000159 C49 H77  SING N N 140 
PRD_000159 N11 C50  SING N N 141 
PRD_000159 N11 H78  SING N N 142 
PRD_000159 C50 C51  SING N N 143 
PRD_000159 C50 C52  SING N N 144 
PRD_000159 C50 C53  SING N N 145 
PRD_000159 C51 O12  DOUB N N 146 
PRD_000159 C52 H79  SING N N 147 
PRD_000159 C52 H80  SING N N 148 
PRD_000159 C52 H81  SING N N 149 
PRD_000159 C53 H82  SING N N 150 
PRD_000159 C53 H83  SING N N 151 
PRD_000159 C53 H84  SING N N 152 
PRD_000159 N12 C54  SING N N 153 
PRD_000159 N12 C58  SING N N 154 
PRD_000159 C54 C55  SING N N 155 
PRD_000159 C54 C56  SING N N 156 
PRD_000159 C54 H85  SING N N 157 
PRD_000159 C55 O13  DOUB N N 158 
PRD_000159 C56 C57  SING N N 159 
PRD_000159 C56 H86  SING N N 160 
PRD_000159 C56 H87  SING N N 161 
PRD_000159 C57 C58  SING N N 162 
PRD_000159 C57 O14  SING N N 163 
PRD_000159 C57 H88  SING N N 164 
PRD_000159 C58 H89  SING N N 165 
PRD_000159 C58 H90  SING N N 166 
PRD_000159 O14 H91  SING N N 167 
PRD_000159 N13 C59  SING N N 168 
PRD_000159 N13 H92  SING N N 169 
PRD_000159 C59 C60  SING N N 170 
PRD_000159 C59 C61  SING N N 171 
PRD_000159 C59 H93  SING N N 172 
PRD_000159 C60 O15  DOUB N N 173 
PRD_000159 C61 C62  SING N N 174 
PRD_000159 C61 H94  SING N N 175 
PRD_000159 C61 H95  SING N N 176 
PRD_000159 C62 C63  SING N N 177 
PRD_000159 C62 H96  SING N N 178 
PRD_000159 C62 H97  SING N N 179 
PRD_000159 C63 O16  DOUB N N 180 
PRD_000159 C63 N14  SING N N 181 
PRD_000159 N14 H98  SING N N 182 
PRD_000159 N14 H99  SING N N 183 
PRD_000159 N15 C64  SING N N 184 
PRD_000159 N15 H100 SING N N 185 
PRD_000159 C64 C65  SING N N 186 
PRD_000159 C64 C66  SING N N 187 
PRD_000159 C64 C67  SING N N 188 
PRD_000159 C65 O17  DOUB N N 189 
PRD_000159 C66 H101 SING N N 190 
PRD_000159 C66 H102 SING N N 191 
PRD_000159 C66 H103 SING N N 192 
PRD_000159 C67 H104 SING N N 193 
PRD_000159 C67 H105 SING N N 194 
PRD_000159 C67 H106 SING N N 195 
PRD_000159 N16 C68  SING N N 196 
PRD_000159 N16 C72  SING N N 197 
PRD_000159 C68 C69  SING N N 198 
PRD_000159 C68 C70  SING N N 199 
PRD_000159 C68 H107 SING N N 200 
PRD_000159 C69 O18  DOUB N N 201 
PRD_000159 C70 C71  SING N N 202 
PRD_000159 C70 H108 SING N N 203 
PRD_000159 C70 H109 SING N N 204 
PRD_000159 C71 C72  SING N N 205 
PRD_000159 C71 O19  SING N N 206 
PRD_000159 C71 H110 SING N N 207 
PRD_000159 C72 H111 SING N N 208 
PRD_000159 C72 H112 SING N N 209 
PRD_000159 O19 H113 SING N N 210 
PRD_000159 N17 C73  SING N N 211 
PRD_000159 N17 H114 SING N N 212 
PRD_000159 C73 C74  SING N N 213 
PRD_000159 C73 C75  SING N N 214 
PRD_000159 C73 C76  SING N N 215 
PRD_000159 C74 O20  DOUB N N 216 
PRD_000159 C75 H115 SING N N 217 
PRD_000159 C75 H116 SING N N 218 
PRD_000159 C75 H117 SING N N 219 
PRD_000159 C76 H118 SING N N 220 
PRD_000159 C76 H119 SING N N 221 
PRD_000159 C76 H120 SING N N 222 
PRD_000159 N18 C77  SING N N 223 
PRD_000159 N18 C81  SING N N 224 
PRD_000159 C77 C78  SING N N 225 
PRD_000159 C77 C79  SING N N 226 
PRD_000159 C77 H121 SING N N 227 
PRD_000159 C78 O21  DOUB N N 228 
PRD_000159 C79 C80  SING N N 229 
PRD_000159 C79 H122 SING N N 230 
PRD_000159 C79 H123 SING N N 231 
PRD_000159 C80 C81  SING N N 232 
PRD_000159 C80 H124 SING N N 233 
PRD_000159 C80 H125 SING N N 234 
PRD_000159 C81 H126 SING N N 235 
PRD_000159 C81 H127 SING N N 236 
PRD_000159 N19 C82  SING N N 237 
PRD_000159 N19 H128 SING N N 238 
PRD_000159 C82 C83  SING N N 239 
PRD_000159 C82 C84  SING N N 240 
PRD_000159 C82 H129 SING N N 241 
PRD_000159 C83 O22  SING N N 242 
PRD_000159 C83 H130 SING N N 243 
PRD_000159 C83 H131 SING N N 244 
PRD_000159 O22 H132 SING N N 245 
PRD_000159 C84 C85  SING N N 246 
PRD_000159 C84 H133 SING N N 247 
PRD_000159 C84 H134 SING N N 248 
PRD_000159 C85 C86  DOUB Y N 249 
PRD_000159 C85 C87  SING Y N 250 
PRD_000159 C86 C88  SING Y N 251 
PRD_000159 C86 H135 SING N N 252 
PRD_000159 C87 C89  DOUB Y N 253 
PRD_000159 C87 H136 SING N N 254 
PRD_000159 C88 C90  DOUB Y N 255 
PRD_000159 C88 H137 SING N N 256 
PRD_000159 C89 C90  SING Y N 257 
PRD_000159 C89 H138 SING N N 258 
PRD_000159 C90 H139 SING N N 259 
PRD_000159 C1  N1   SING N N 260 
PRD_000159 C21 N6   SING N N 261 
PRD_000159 C29 N7   SING N N 262 
PRD_000159 C37 N9   SING N N 263 
PRD_000159 C41 N10  SING N N 264 
PRD_000159 C45 N11  SING N N 265 
PRD_000159 C51 N12  SING N N 266 
PRD_000159 C55 N13  SING N N 267 
PRD_000159 C60 N15  SING N N 268 
PRD_000159 C65 N16  SING N N 269 
PRD_000159 C69 N17  SING N N 270 
PRD_000159 C74 N18  SING N N 271 
PRD_000159 C78 N19  SING N N 272 
PRD_000159 C4  N3   SING N N 273 
PRD_000159 C15 N4   SING N N 274 
PRD_000159 C31 N8   SING N N 275 
# 
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_000159 InChI            InChI                1.03  "InChI=1S/C90H139N19O22/c1-19-48(6)68(99-71(117)62(94-51(9)112)40-53-43-93-58-31-26-25-30-57(53)58)78(124)97-60(34-36-67(92)116)73(119)106-90(18,21-3)82(128)101-69(49(7)20-2)79(125)100-70(50(8)111)80(126)105-86(10,11)81(127)98-61(38-47(4)5)74(120)103-89(16,17)84(130)108-44-55(113)41-64(108)76(122)96-59(33-35-66(91)115)72(118)102-88(14,15)85(131)109-45-56(114)42-65(109)77(123)104-87(12,13)83(129)107-37-27-32-63(107)75(121)95-54(46-110)39-52-28-23-22-24-29-52/h22-26,28-31,43,47-50,54-56,59-65,68-70,93,110-111,113-114H,19-21,27,32-42,44-46H2,1-18H3,(H2,91,115)(H2,92,116)(H,94,112)(H,95,121)(H,96,122)(H,97,124)(H,98,127)(H,99,117)(H,100,125)(H,101,128)(H,102,118)(H,103,120)(H,104,123)(H,105,126)(H,106,119)/t48-,49-,50+,54-,55+,56+,59-,60-,61-,62-,63-,64-,65-,68-,69-,70-,90+/m0/s1" 
PRD_000159 InChIKey         InChI                1.03  ORHLIQNDLPNECR-HEJKFCQRSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_000159 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)(C)C(=O)N5CCC[C@H]5C(=O)N[C@H](CO)Cc6ccccc6"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_000159 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[C](C)(CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)O)C(=O)NC(C)(C)C(=O)N[CH](CC(C)C)C(=O)NC(C)(C)C(=O)N3C[CH](O)C[CH]3C(=O)N[CH](CCC(N)=O)C(=O)NC(C)(C)C(=O)N4C[CH](O)C[CH]4C(=O)NC(C)(C)C(=O)N5CCC[CH]5C(=O)N[CH](CO)Cc6ccccc6"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_000159 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@](C)(CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)CO)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000159 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(Cc4ccccc4)CO)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000159 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "(2S)-2-[[(2S,4R)-1-[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-2-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]pentanediamide" 
# 
