data_PRDCC_001128
# 
_chem_comp.id                                    PRD_001128 
_chem_comp.name                                  "GRAMICIDIN C" 
_chem_comp.formula                               "C101 H139 N19 O18" 
_chem_comp.formula_weight                        1907.301 
_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_001128 C1   C1   C 0 1 N N N 0.001   1.032  2.444   21.078  6.421   1.539  QPH 1  C    polymer 1 1 1   ? ? ? 
PRD_001128 N1   N1   N 0 1 N N N -2.398  0.340  2.210   22.144  8.113   2.914  QPH 1  N    polymer 1 1 2   ? ? ? 
PRD_001128 O1   O1   O 0 1 N N N 0.465   0.037  1.886   22.015  5.700   1.809  QPH 1  O    polymer 1 1 3   ? ? ? 
PRD_001128 C2   C2   C 0 1 N N S -1.410  0.995  3.065   21.135  7.889   1.876  QPH 1  CA   polymer 1 1 4   ? ? ? 
PRD_001128 C3   C3   C 0 1 N N N -1.377  0.257  4.413   21.505  8.686   0.624  QPH 1  CB   polymer 1 1 5   ? ? ? 
PRD_001128 C4   C4   C 0 1 Y N N -0.793  1.060  5.554   21.442  10.160  0.929  QPH 1  CG   polymer 1 1 6   ? ? ? 
PRD_001128 C5   C5   C 0 1 Y N N 0.309   2.656  7.602   21.327  12.865  1.490  QPH 1  CZ   polymer 1 1 7   ? ? ? 
PRD_001128 C6   C6   C 0 1 Y N N 0.605   1.115  5.729   22.564  10.817  1.398  QPH 1  CD1  polymer 1 1 8   ? ? ? 
PRD_001128 C7   C7   C 0 1 Y N N -1.644  1.786  6.414   20.264  10.856  0.735  QPH 1  CD2  polymer 1 1 9   ? ? ? 
PRD_001128 C8   C8   C 0 1 Y N N 1.158   1.916  6.751   22.506  12.169  1.679  QPH 1  CE1  polymer 1 1 10  ? ? ? 
PRD_001128 C9   C9   C 0 1 Y N N -1.092  2.588  7.437   20.206  12.208  1.016  QPH 1  CE2  polymer 1 1 11  ? ? ? 
PRD_001128 O2   O2   O 0 1 N N N -4.159  1.569  2.884   23.752  7.297   1.622  QPH 1  O1   polymer 1 1 12  ? ? ? 
PRD_001128 C10  C10  C 0 1 N N N -3.706  0.610  2.262   23.430  7.781   2.686  QPH 1  CN   polymer 1 1 13  ? ? ? 
PRD_001128 N2   N2   N 0 1 N N N 0.717   2.148  2.629   19.988  5.910   0.932  GLY 2  N    polymer 1 1 14  ? ? ? 
PRD_001128 C11  C11  C 0 1 N N N 2.136   2.294  2.300   19.935  4.485   0.599  GLY 2  CA   polymer 1 1 15  ? ? ? 
PRD_001128 C12  C12  C 0 1 N N N 2.384   2.835  0.884   18.620  4.173   -0.067 GLY 2  C    polymer 1 1 16  ? ? ? 
PRD_001128 O3   O3   O 0 1 N N N 1.655   3.706  0.414   17.807  5.054   -0.246 GLY 2  O    polymer 1 1 17  ? ? ? 
PRD_001128 N3   N3   N 0 1 N N N 3.446   2.356  0.222   18.347  2.914   -0.464 ALA 3  N    polymer 1 1 18  ? ? ? 
PRD_001128 C13  C13  C 0 1 N N S 3.915   2.852  -1.075  17.069  2.611   -1.112 ALA 3  CA   polymer 1 1 19  ? ? ? 
PRD_001128 C14  C14  C 0 1 N N N 3.232   2.123  -2.250  16.735  1.156   -0.907 ALA 3  C    polymer 1 1 20  ? ? ? 
PRD_001128 O4   O4   O 0 1 N N N 3.614   1.007  -2.603  17.490  0.442   -0.281 ALA 3  O    polymer 1 1 21  ? ? ? 
PRD_001128 C15  C15  C 0 1 N N N 5.446   2.749  -1.134  17.174  2.904   -2.609 ALA 3  CB   polymer 1 1 22  ? ? ? 
PRD_001128 N4   N4   N 0 1 N N N 2.236   2.776  -2.861  15.596  0.647   -1.418 DLE 4  N    polymer 1 1 23  ? ? ? 
PRD_001128 C16  C16  C 0 1 N N R 1.440   2.282  -3.988  15.271  -0.768  -1.219 DLE 4  CA   polymer 1 1 24  ? ? ? 
PRD_001128 C17  C17  C 0 1 N N N 2.249   2.391  -5.300  15.958  -1.606  -2.299 DLE 4  CB   polymer 1 1 25  ? ? ? 
PRD_001128 C18  C18  C 0 1 N N N 1.725   1.482  -6.431  17.476  -1.511  -2.130 DLE 4  CG   polymer 1 1 26  ? ? ? 
PRD_001128 C19  C19  C 0 1 N N N 0.391   1.978  -7.007  17.882  -2.152  -0.802 DLE 4  CD1  polymer 1 1 27  ? ? ? 
PRD_001128 C20  C20  C 0 1 N N N 2.763   1.418  -7.560  18.164  -2.246  -3.282 DLE 4  CD2  polymer 1 1 28  ? ? ? 
PRD_001128 C21  C21  C 0 1 N N N 0.101   3.042  -4.028  13.779  -0.958  -1.309 DLE 4  C    polymer 1 1 29  ? ? ? 
PRD_001128 O5   O5   O 0 1 N N N -0.028  4.075  -4.688  13.058  -0.006  -1.519 DLE 4  O    polymer 1 1 30  ? ? ? 
PRD_001128 N5   N5   N 0 1 N N N -0.896  2.539  -3.289  13.246  -2.186  -1.156 ALA 5  N    polymer 1 1 31  ? ? ? 
PRD_001128 C22  C22  C 0 1 N N S -2.176  3.215  -3.074  11.795  -2.371  -1.244 ALA 5  CA   polymer 1 1 32  ? ? ? 
PRD_001128 C23  C23  C 0 1 N N N -2.789  2.881  -1.703  11.398  -3.602  -0.470 ALA 5  C    polymer 1 1 33  ? ? ? 
PRD_001128 O6   O6   O 0 1 N N N -2.399  1.914  -1.049  12.244  -4.260  0.099  ALA 5  O    polymer 1 1 34  ? ? ? 
PRD_001128 C24  C24  C 0 1 N N N -3.163  2.916  -4.218  11.390  -2.538  -2.710 ALA 5  CB   polymer 1 1 35  ? ? ? 
PRD_001128 N6   N6   N 0 1 N N N -3.773  3.682  -1.282  10.104  -3.971  -0.409 DVA 6  N    polymer 1 1 36  ? ? ? 
PRD_001128 C25  C25  C 0 1 N N R -4.506  3.526  -0.023  9.718   -5.168  0.343  DVA 6  CA   polymer 1 1 37  ? ? ? 
PRD_001128 C26  C26  C 0 1 N N N -6.011  3.316  -0.303  9.877   -6.403  -0.546 DVA 6  CB   polymer 1 1 38  ? ? ? 
PRD_001128 C27  C27  C 0 1 N N N -6.251  2.253  -1.393  9.594   -7.662  0.275  DVA 6  CG1  polymer 1 1 39  ? ? ? 
PRD_001128 C28  C28  C 0 1 N N N -6.743  2.889  0.980   8.890   -6.322  -1.712 DVA 6  CG2  polymer 1 1 40  ? ? ? 
PRD_001128 C29  C29  C 0 1 N N N -4.227  4.749  0.873   8.281   -5.045  0.780  DVA 6  C    polymer 1 1 41  ? ? ? 
PRD_001128 O7   O7   O 0 1 N N N -4.488  5.881  0.466   7.911   -5.575  1.806  DVA 6  O    polymer 1 1 42  ? ? ? 
PRD_001128 N7   N7   N 0 1 N N N -3.657  4.535  2.067   7.406   -4.345  0.030  VAL 7  N    polymer 1 1 43  ? ? ? 
PRD_001128 C30  C30  C 0 1 N N S -3.092  5.591  2.923   6.038   -4.130  0.509  VAL 7  CA   polymer 1 1 44  ? ? ? 
PRD_001128 C31  C31  C 0 1 N N N -1.557  5.425  3.016   5.097   -4.079  -0.667 VAL 7  C    polymer 1 1 45  ? ? ? 
PRD_001128 O8   O8   O 0 1 N N N -1.070  4.329  3.289   5.527   -4.196  -1.794 VAL 7  O    polymer 1 1 46  ? ? ? 
PRD_001128 C32  C32  C 0 1 N N N -3.782  5.614  4.313   5.969   -2.808  1.276  VAL 7  CB   polymer 1 1 47  ? ? ? 
PRD_001128 C33  C33  C 0 1 N N N -5.315  5.767  4.253   6.896   -2.875  2.491  VAL 7  CG1  polymer 1 1 48  ? ? ? 
PRD_001128 C34  C34  C 0 1 N N N -3.480  4.358  5.134   6.409   -1.664  0.361  VAL 7  CG2  polymer 1 1 49  ? ? ? 
PRD_001128 N8   N8   N 0 1 N N N -0.775  6.490  2.782   3.776   -3.902  -0.465 DVA 8  N    polymer 1 1 50  ? ? ? 
PRD_001128 C35  C35  C 0 1 N N R 0.694   6.454  2.838   2.846   -3.971  -1.595 DVA 8  CA   polymer 1 1 51  ? ? ? 
PRD_001128 C36  C36  C 0 1 N N N 1.203   6.960  4.209   2.628   -2.566  -2.161 DVA 8  CB   polymer 1 1 52  ? ? ? 
PRD_001128 C37  C37  C 0 1 N N N 0.507   6.302  5.414   3.961   -2.004  -2.659 DVA 8  CG1  polymer 1 1 53  ? ? ? 
PRD_001128 C38  C38  C 0 1 N N N 2.716   6.707  4.345   1.636   -2.634  -3.325 DVA 8  CG2  polymer 1 1 54  ? ? ? 
PRD_001128 C39  C39  C 0 1 N N N 1.308   7.260  1.673   1.529   -4.535  -1.129 DVA 8  C    polymer 1 1 55  ? ? ? 
PRD_001128 O9   O9   O 0 1 N N N 1.327   8.489  1.711   1.314   -4.674  0.057  DVA 8  O    polymer 1 1 56  ? ? ? 
PRD_001128 N9   N9   N 0 1 N N N 1.841   6.566  0.659   0.590   -4.886  -2.029 TRP 9  N    polymer 1 1 57  ? ? ? 
PRD_001128 C40  C40  C 0 1 N N S 2.570   7.124  -0.485  -0.722  -5.354  -1.575 TRP 9  CA   polymer 1 1 58  ? ? ? 
PRD_001128 C41  C41  C 0 1 N N N 1.952   6.668  -1.822  -1.356  -4.301  -0.702 TRP 9  C    polymer 1 1 59  ? ? ? 
PRD_001128 O10  O10  O 0 1 N N N 1.704   5.481  -2.022  -0.769  -3.263  -0.481 TRP 9  O    polymer 1 1 60  ? ? ? 
PRD_001128 C42  C42  C 0 1 N N N 4.067   6.741  -0.396  -0.554  -6.647  -0.774 TRP 9  CB   polymer 1 1 61  ? ? ? 
PRD_001128 C43  C43  C 0 1 Y N N 5.005   7.839  0.020   -0.048  -7.738  -1.682 TRP 9  CG   polymer 1 1 62  ? ? ? 
PRD_001128 C44  C44  C 0 1 Y N N 4.892   8.583  1.143   -0.796  -8.608  -2.378 TRP 9  CD1  polymer 1 1 63  ? ? ? 
PRD_001128 C45  C45  C 0 1 Y N N 6.181   8.354  -0.677  1.354   -8.045  -1.978 TRP 9  CD2  polymer 1 1 64  ? ? ? 
PRD_001128 N10  N10  N 0 1 Y N N 5.903   9.521  1.198   0.012   -9.452  -3.091 TRP 9  NE1  polymer 1 1 65  ? ? ? 
PRD_001128 C46  C46  C 0 1 Y N N 6.728   9.426  0.097   1.333   -9.135  -2.868 TRP 9  CE2  polymer 1 1 66  ? ? ? 
PRD_001128 C47  C47  C 0 1 Y N N 6.839   8.035  -1.893  2.573   -7.502  -1.571 TRP 9  CE3  polymer 1 1 67  ? ? ? 
PRD_001128 C48  C48  C 0 1 Y N N 7.869   10.142 -0.310  2.535   -9.658  -3.334 TRP 9  CZ2  polymer 1 1 68  ? ? ? 
PRD_001128 C49  C49  C 0 1 Y N N 7.987   8.745  -2.310  3.742   -8.031  -2.040 TRP 9  CZ3  polymer 1 1 69  ? ? ? 
PRD_001128 C50  C50  C 0 1 Y N N 8.502   9.796  -1.521  3.727   -9.105  -2.920 TRP 9  CH2  polymer 1 1 70  ? ? ? 
PRD_001128 N11  N11  N 0 1 N N N 1.748   7.608  -2.754  -2.574  -4.514  -0.167 DLE 10 N    polymer 1 1 71  ? ? ? 
PRD_001128 C51  C51  C 0 1 N N R 1.277   7.356  -4.120  -3.190  -3.491  0.682  DLE 10 CA   polymer 1 1 72  ? ? ? 
PRD_001128 C52  C52  C 0 1 N N N 2.251   7.992  -5.143  -2.692  -3.653  2.119  DLE 10 CB   polymer 1 1 73  ? ? ? 
PRD_001128 C53  C53  C 0 1 N N N 3.290   7.021  -5.740  -1.189  -3.372  2.173  DLE 10 CG   polymer 1 1 74  ? ? ? 
PRD_001128 C54  C54  C 0 1 N N N 4.040   6.215  -4.668  -0.931  -1.906  1.818  DLE 10 CD1  polymer 1 1 75  ? ? ? 
PRD_001128 C55  C55  C 0 1 N N N 2.649   6.097  -6.788  -0.668  -3.655  3.583  DLE 10 CD2  polymer 1 1 76  ? ? ? 
PRD_001128 C56  C56  C 0 1 N N N -0.163  7.868  -4.294  -4.689  -3.647  0.649  DLE 10 C    polymer 1 1 77  ? ? ? 
PRD_001128 O11  O11  O 0 1 N N N -0.385  9.074  -4.398  -5.193  -4.525  -0.018 DLE 10 O    polymer 1 1 78  ? ? ? 
PRD_001128 N12  N12  N 0 1 N N N -1.130  6.944  -4.371  -5.469  -2.809  1.360  TYR 11 N    polymer 1 1 79  ? ? ? 
PRD_001128 C57  C57  C 0 1 N N S -2.513  7.213  -4.777  -6.926  -2.960  1.328  TYR 11 CA   polymer 1 1 80  ? ? ? 
PRD_001128 C58  C58  C 0 1 N N N -3.489  7.062  -3.590  -7.575  -1.638  1.648  TYR 11 C    polymer 1 1 81  ? ? ? 
PRD_001128 O12  O12  O 0 1 N N N -3.670  5.962  -3.074  -6.889  -0.666  1.880  TYR 11 O    polymer 1 1 82  ? ? ? 
PRD_001128 C59  C59  C 0 1 N N N -2.880  6.269  -5.943  -7.353  -4.002  2.364  TYR 11 CB   polymer 1 1 83  ? ? ? 
PRD_001128 C60  C60  C 0 1 Y N N -1.876  6.159  -7.091  -6.804  -5.351  1.975  TYR 11 CG   polymer 1 1 84  ? ? ? 
PRD_001128 C61  C61  C 0 1 Y N N -1.163  7.295  -7.541  -5.560  -5.746  2.431  TYR 11 CD1  polymer 1 1 85  ? ? ? 
PRD_001128 C62  C62  C 0 1 Y N N -1.646  4.908  -7.712  -7.547  -6.193  1.169  TYR 11 CD2  polymer 1 1 86  ? ? ? 
PRD_001128 C63  C63  C 0 1 Y N N -0.264  7.189  -8.623  -5.054  -6.982  2.076  TYR 11 CE1  polymer 1 1 87  ? ? ? 
PRD_001128 C64  C64  C 0 1 Y N N -0.767  4.810  -8.811  -7.046  -7.430  0.812  TYR 11 CE2  polymer 1 1 88  ? ? ? 
PRD_001128 C65  C65  C 0 1 Y N N -0.072  5.948  -9.261  -5.795  -7.826  1.262  TYR 11 CZ   polymer 1 1 89  ? ? ? 
PRD_001128 O13  O13  O 0 1 N N N 0.794   5.845  -10.307 -5.299  -9.042  0.912  TYR 11 OH   polymer 1 1 90  ? ? ? 
PRD_001128 N13  N13  N 0 1 N N N -4.131  8.157  -3.161  -8.919  -1.537  1.677  DLE 12 N    polymer 1 1 91  ? ? ? 
PRD_001128 C66  C66  C 0 1 N N R -5.117  8.187  -2.072  -9.550  -0.283  2.095  DLE 12 CA   polymer 1 1 92  ? ? ? 
PRD_001128 C67  C67  C 0 1 N N N -6.534  8.445  -2.646  -9.748  -0.293  3.612  DLE 12 CB   polymer 1 1 93  ? ? ? 
PRD_001128 C68  C68  C 0 1 N N N -7.472  7.218  -2.662  -10.347 1.043   4.056  DLE 12 CG   polymer 1 1 94  ? ? ? 
PRD_001128 C69  C69  C 0 1 N N N -6.909  6.027  -3.450  -10.648 0.993   5.556  DLE 12 CD1  polymer 1 1 95  ? ? ? 
PRD_001128 C70  C70  C 0 1 N N N -7.851  6.782  -1.239  -9.349  2.168   3.774  DLE 12 CD2  polymer 1 1 96  ? ? ? 
PRD_001128 C71  C71  C 0 1 N N N -4.724  9.246  -1.022  -10.888 -0.143  1.414  DLE 12 C    polymer 1 1 97  ? ? ? 
PRD_001128 O14  O14  O 0 1 N N N -4.631  10.430 -1.346  -11.310 -1.040  0.717  DLE 12 O    polymer 1 1 98  ? ? ? 
PRD_001128 N14  N14  N 0 1 N N N -4.514  8.827  0.234   -11.614 0.980   1.581  TRP 13 N    polymer 1 1 99  ? ? ? 
PRD_001128 C72  C72  C 0 1 N N S -4.205  9.702  1.371   -12.858 1.166   0.830  TRP 13 CA   polymer 1 1 100 ? ? ? 
PRD_001128 C73  C73  C 0 1 N N N -2.703  9.730  1.716   -13.078 2.635   0.578  TRP 13 C    polymer 1 1 101 ? ? ? 
PRD_001128 O15  O15  O 0 1 N N N -1.971  8.772  1.469   -12.274 3.447   0.985  TRP 13 O    polymer 1 1 102 ? ? ? 
PRD_001128 C74  C74  C 0 1 N N N -5.010  9.226  2.587   -14.031 0.607   1.639  TRP 13 CB   polymer 1 1 103 ? ? ? 
PRD_001128 C75  C75  C 0 1 Y N N -6.505  9.347  2.492   -13.917 -0.894  1.716  TRP 13 CG   polymer 1 1 104 ? ? ? 
PRD_001128 C76  C76  C 0 1 Y N N -7.203  10.492 2.661   -14.366 -1.777  0.810  TRP 13 CD1  polymer 1 1 105 ? ? ? 
PRD_001128 C77  C77  C 0 1 Y N N -7.505  8.309  2.246   -13.289 -1.666  2.791  TRP 13 CD2  polymer 1 1 106 ? ? ? 
PRD_001128 N15  N15  N 0 1 Y N N -8.557  10.247 2.546   -14.082 -3.051  1.220  TRP 13 NE1  polymer 1 1 107 ? ? ? 
PRD_001128 C78  C78  C 0 1 Y N N -8.802  8.912  2.302   -13.424 -3.019  2.428  TRP 13 CE2  polymer 1 1 108 ? ? ? 
PRD_001128 C79  C79  C 0 1 Y N N -7.455  6.917  1.989   -12.650 -1.326  3.985  TRP 13 CE3  polymer 1 1 109 ? ? ? 
PRD_001128 C80  C80  C 0 1 Y N N -9.985  8.169  2.127   -12.915 -4.004  3.269  TRP 13 CZ2  polymer 1 1 110 ? ? ? 
PRD_001128 C81  C81  C 0 1 Y N N -8.634  6.156  1.839   -12.158 -2.309  4.796  TRP 13 CZ3  polymer 1 1 111 ? ? ? 
PRD_001128 C82  C82  C 0 1 Y N N -9.898  6.780  1.903   -12.288 -3.645  4.442  TRP 13 CH2  polymer 1 1 112 ? ? ? 
PRD_001128 N16  N16  N 0 1 N N N -2.269  10.822 2.358   -14.167 3.047   -0.100 DLE 14 N    polymer 1 1 113 ? ? ? 
PRD_001128 C83  C83  C 0 1 N N R -0.938  10.989 2.944   -14.381 4.476   -0.346 DLE 14 CA   polymer 1 1 114 ? ? ? 
PRD_001128 C84  C84  C 0 1 N N N -1.079  11.575 4.365   -15.078 5.102   0.864  DLE 14 CB   polymer 1 1 115 ? ? ? 
PRD_001128 C85  C85  C 0 1 N N N -2.003  10.778 5.310   -14.150 5.034   2.079  DLE 14 CG   polymer 1 1 116 ? ? ? 
PRD_001128 C86  C86  C 0 1 N N N -1.595  9.303  5.438   -12.917 5.903   1.828  DLE 14 CD1  polymer 1 1 117 ? ? ? 
PRD_001128 C87  C87  C 0 1 N N N -1.998  11.433 6.700   -14.892 5.546   3.316  DLE 14 CD2  polymer 1 1 118 ? ? ? 
PRD_001128 C88  C88  C 0 1 N N N -0.052  11.874 2.047   -15.243 4.652   -1.569 DLE 14 C    polymer 1 1 119 ? ? ? 
PRD_001128 O16  O16  O 0 1 N N N -0.090  13.101 2.152   -15.640 3.680   -2.177 DLE 14 O    polymer 1 1 120 ? ? ? 
PRD_001128 N17  N17  N 0 1 N N N 0.760   11.254 1.180   -15.573 5.890   -1.988 TRP 15 N    polymer 1 1 121 ? ? ? 
PRD_001128 C89  C89  C 0 1 N N S 1.780   11.923 0.362   -16.411 6.061   -3.178 TRP 15 CA   polymer 1 1 122 ? ? ? 
PRD_001128 C90  C90  C 0 1 N N N 1.961   11.260 -1.022  -15.545 6.031   -4.411 TRP 15 C    polymer 1 1 123 ? ? ? 
PRD_001128 O17  O17  O 0 1 N N N 1.404   10.201 -1.311  -14.346 5.881   -4.306 TRP 15 O    polymer 1 1 124 ? ? ? 
PRD_001128 C91  C91  C 0 1 N N N 3.108   11.954 1.147   -17.139 7.404   -3.099 TRP 15 CB   polymer 1 1 125 ? ? ? 
PRD_001128 C92  C92  C 0 1 Y N N 3.050   12.569 2.519   -18.097 7.389   -1.936 TRP 15 CG   polymer 1 1 126 ? ? ? 
PRD_001128 C93  C93  C 0 1 Y N N 3.128   13.890 2.794   -19.404 7.086   -1.981 TRP 15 CD1  polymer 1 1 127 ? ? ? 
PRD_001128 C94  C94  C 0 1 Y N N 2.806   11.911 3.801   -17.777 7.695   -0.539 TRP 15 CD2  polymer 1 1 128 ? ? ? 
PRD_001128 N18  N18  N 0 1 Y N N 2.961   14.104 4.148   -19.948 7.179   -0.729 TRP 15 NE1  polymer 1 1 129 ? ? ? 
PRD_001128 C95  C95  C 0 1 Y N N 2.743   12.917 4.817   -18.979 7.550   0.176  TRP 15 CE2  polymer 1 1 130 ? ? ? 
PRD_001128 C96  C96  C 0 1 Y N N 2.607   10.569 4.209   -16.609 8.066   0.129  TRP 15 CE3  polymer 1 1 131 ? ? ? 
PRD_001128 C97  C97  C 0 1 Y N N 2.493   12.606 6.168   -18.988 7.779   1.548  TRP 15 CZ2  polymer 1 1 132 ? ? ? 
PRD_001128 C98  C98  C 0 1 Y N N 2.350   10.246 5.560   -16.640 8.288   1.477  TRP 15 CZ3  polymer 1 1 133 ? ? ? 
PRD_001128 C99  C99  C 0 1 Y N N 2.289   11.260 6.537   -17.824 8.144   2.188  TRP 15 CH2  polymer 1 1 134 ? ? ? 
PRD_001128 C100 C100 C 0 1 N N N 3.160   11.364 -3.188  -15.261 6.141   -6.828 ETA 16 CA   polymer 1 1 135 ? ? ? 
PRD_001128 N19  N19  N 0 1 N N N 2.768   11.890 -1.884  -16.103 6.170   -5.630 ETA 16 N    polymer 1 1 136 ? ? ? 
PRD_001128 C101 C101 C 0 1 N N N 4.413   10.485 -3.053  -16.136 6.320   -8.071 ETA 16 C    polymer 1 1 137 ? ? ? 
PRD_001128 O18  O18  O 0 1 N N N 5.488   11.232 -2.516  -16.726 7.622   -8.054 ETA 16 O    polymer 1 1 138 ? ? ? 
PRD_001128 H1   H1   H 0 1 N N N -2.080  -0.344 1.554   21.886  8.500   3.765  QPH 1  H    polymer 1 1 139 ? ? ? 
PRD_001128 H2   H2   H 0 1 N N N -1.727  2.032  3.251   20.160  8.216   2.240  QPH 1  HA   polymer 1 1 140 ? ? ? 
PRD_001128 H3   H3   H 0 1 N N N 0.731   3.275  8.380   21.282  13.921  1.709  QPH 1  HZ   polymer 1 1 141 ? ? ? 
PRD_001128 H4   H4   H 0 1 N N N -2.408  -0.018 4.679   22.516  8.422   0.311  QPH 1  HB2  polymer 1 1 142 ? ? ? 
PRD_001128 H5   H5   H 0 1 N N N -0.774  -0.655 4.291   20.805  8.450   -0.177 QPH 1  HB3  polymer 1 1 143 ? ? ? 
PRD_001128 H6   H6   H 0 1 N N N 1.253   0.544  5.081   23.486  10.274  1.546  QPH 1  HD1  polymer 1 1 144 ? ? ? 
PRD_001128 H7   H7   H 0 1 N N N -2.715  1.728  6.290   19.389  10.344  0.364  QPH 1  HD2  polymer 1 1 145 ? ? ? 
PRD_001128 H8   H8   H 0 1 N N N 2.229   1.963  6.882   23.383  12.683  2.045  QPH 1  HE1  polymer 1 1 146 ? ? ? 
PRD_001128 H9   H9   H 0 1 N N N -1.741  3.149  8.093   19.286  12.753  0.864  QPH 1  HE2  polymer 1 1 147 ? ? ? 
PRD_001128 H10  H10  H 0 1 N N N -4.391  -0.039 1.737   24.174  7.946   3.451  QPH 1  HNA  polymer 1 1 148 ? ? ? 
PRD_001128 H11  H11  H 0 1 N N N 0.248   2.940  3.021   19.238  6.487   0.716  GLY 2  H    polymer 1 1 149 ? ? ? 
PRD_001128 H12  H12  H 0 1 N N N 2.591   2.987  3.022   20.753  4.240   -0.079 GLY 2  HA2  polymer 1 1 150 ? ? ? 
PRD_001128 H13  H13  H 0 1 N N N 2.616   1.308  2.385   20.030  3.895   1.511  GLY 2  HA3  polymer 1 1 151 ? ? ? 
PRD_001128 H14  H14  H 0 1 N N N 3.955   1.606  0.643   18.998  2.209   -0.321 ALA 3  H    polymer 1 1 152 ? ? ? 
PRD_001128 H15  H15  H 0 1 N N N 3.653   3.917  -1.153  16.285  3.228   -0.674 ALA 3  HA   polymer 1 1 153 ? ? ? 
PRD_001128 H16  H16  H 0 1 N N N 5.802   3.120  -2.106  17.958  2.286   -3.047 ALA 3  HB1  polymer 1 1 154 ? ? ? 
PRD_001128 H17  H17  H 0 1 N N N 5.885   3.354  -0.327  16.222  2.678   -3.091 ALA 3  HB2  polymer 1 1 155 ? ? ? 
PRD_001128 H18  H18  H 0 1 N N N 5.748   1.698  -1.010  17.415  3.956   -2.758 ALA 3  HB3  polymer 1 1 156 ? ? ? 
PRD_001128 H19  H19  H 0 1 N N N 2.014   3.688  -2.516  14.992  1.218   -1.919 DLE 4  H    polymer 1 1 157 ? ? ? 
PRD_001128 H20  H20  H 0 1 N N N 1.216   1.218  -3.821  15.620  -1.086  -0.237 DLE 4  HA   polymer 1 1 158 ? ? ? 
PRD_001128 H21  H21  H 0 1 N N N 2.209   3.434  -5.647  15.646  -2.646  -2.206 DLE 4  HB2  polymer 1 1 159 ? ? ? 
PRD_001128 H22  H22  H 0 1 N N N 3.292   2.115  -5.088  15.679  -1.230  -3.284 DLE 4  HB3  polymer 1 1 160 ? ? ? 
PRD_001128 H23  H23  H 0 1 N N N 1.580   0.469  -6.028  17.778  -0.464  -2.135 DLE 4  HG   polymer 1 1 161 ? ? ? 
PRD_001128 H24  H24  H 0 0 N N N 0.061   1.299  -7.807  18.963  -2.085  -0.681 DLE 4  HD11 polymer 1 1 162 ? ? ? 
PRD_001128 H25  H25  H 0 0 N N N -0.367  2.001  -6.210  17.391  -1.629  0.019  DLE 4  HD12 polymer 1 1 163 ? ? ? 
PRD_001128 H26  H26  H 0 0 N N N 0.523   2.990  -7.417  17.580  -3.200  -0.796 DLE 4  HD13 polymer 1 1 164 ? ? ? 
PRD_001128 H27  H27  H 0 0 N N N 2.389   0.770  -8.366  17.875  -1.789  -4.229 DLE 4  HD21 polymer 1 1 165 ? ? ? 
PRD_001128 H28  H28  H 0 0 N N N 2.938   2.430  -7.955  19.246  -2.178  -3.161 DLE 4  HD22 polymer 1 1 166 ? ? ? 
PRD_001128 H29  H29  H 0 0 N N N 3.706   1.009  -7.168  17.863  -3.293  -3.277 DLE 4  HD23 polymer 1 1 167 ? ? ? 
PRD_001128 H30  H30  H 0 1 N N N -0.757  1.647  -2.858  13.823  -2.948  -0.989 ALA 5  H    polymer 1 1 168 ? ? ? 
PRD_001128 H31  H31  H 0 1 N N N -1.991  4.299  -3.086  11.292  -1.500  -0.824 ALA 5  HA   polymer 1 1 169 ? ? ? 
PRD_001128 H32  H32  H 0 1 N N N -4.113  3.437  -4.029  11.893  -3.409  -3.129 ALA 5  HB1  polymer 1 1 170 ? ? ? 
PRD_001128 H33  H33  H 0 1 N N N -2.737  3.265  -5.170  10.311  -2.675  -2.775 ALA 5  HB2  polymer 1 1 171 ? ? ? 
PRD_001128 H34  H34  H 0 1 N N N -3.343  1.832  -4.273  11.677  -1.648  -3.269 ALA 5  HB3  polymer 1 1 172 ? ? ? 
PRD_001128 H35  H35  H 0 1 N N N -4.029  4.447  -1.872  9.427   -3.445  -0.864 DVA 6  H    polymer 1 1 173 ? ? ? 
PRD_001128 H36  H36  H 0 1 N N N -4.132  2.632  0.498   10.357  -5.267  1.220  DVA 6  HA   polymer 1 1 174 ? ? ? 
PRD_001128 H37  H37  H 0 1 N N N -6.437  4.270  -0.647  10.895  -6.443  -0.934 DVA 6  HB   polymer 1 1 175 ? ? ? 
PRD_001128 H38  H38  H 0 0 N N N -7.332  2.136  -1.560  8.549   -7.667  0.585  DVA 6  HG11 polymer 1 1 176 ? ? ? 
PRD_001128 H39  H39  H 0 0 N N N -5.768  2.572  -2.329  9.797   -8.545  -0.331 DVA 6  HG12 polymer 1 1 177 ? ? ? 
PRD_001128 H40  H40  H 0 0 N N N -5.824  1.293  -1.069  10.234  -7.672  1.157  DVA 6  HG13 polymer 1 1 178 ? ? ? 
PRD_001128 H41  H41  H 0 0 N N N -7.811  2.744  0.762   9.029   -5.379  -2.241 DVA 6  HG21 polymer 1 1 179 ? ? ? 
PRD_001128 H42  H42  H 0 0 N N N -6.314  1.947  1.351   9.067   -7.152  -2.396 DVA 6  HG22 polymer 1 1 180 ? ? ? 
PRD_001128 H43  H43  H 0 0 N N N -6.627  3.671  1.745   7.870   -6.377  -1.330 DVA 6  HG23 polymer 1 1 181 ? ? ? 
PRD_001128 H44  H44  H 0 1 N N N -3.612  3.593  2.399   7.682   -3.984  -0.828 VAL 7  H    polymer 1 1 182 ? ? ? 
PRD_001128 H45  H45  H 0 1 N N N -3.288  6.562  2.445   5.752   -4.949  1.169  VAL 7  HA   polymer 1 1 183 ? ? ? 
PRD_001128 H46  H46  H 0 1 N N N -3.383  6.478  4.865   4.946   -2.635  1.609  VAL 7  HB   polymer 1 1 184 ? ? ? 
PRD_001128 H47  H47  H 0 0 N N N -5.724  5.774  5.274   7.930   -2.953  2.156  VAL 7  HG11 polymer 1 1 185 ? ? ? 
PRD_001128 H48  H48  H 0 0 N N N -5.570  6.711  3.750   6.776   -1.972  3.090  VAL 7  HG12 polymer 1 1 186 ? ? ? 
PRD_001128 H49  H49  H 0 0 N N N -5.746  4.925  3.692   6.642   -3.746  3.094  VAL 7  HG13 polymer 1 1 187 ? ? ? 
PRD_001128 H50  H50  H 0 0 N N N -3.990  4.423  6.106   5.692   -1.553  -0.453 VAL 7  HG21 polymer 1 1 188 ? ? ? 
PRD_001128 H51  H51  H 0 0 N N N -3.838  3.471  4.591   6.454   -0.737  0.934  VAL 7  HG22 polymer 1 1 189 ? ? ? 
PRD_001128 H52  H52  H 0 0 N N N -2.395  4.277  5.294   7.394   -1.885  -0.050 VAL 7  HG23 polymer 1 1 190 ? ? ? 
PRD_001128 H53  H53  H 0 1 N N N -1.217  7.358  2.556   3.441   -3.730  0.429  DVA 8  H    polymer 1 1 191 ? ? ? 
PRD_001128 H54  H54  H 0 1 N N N 1.021   5.410  2.728   3.263   -4.614  -2.370 DVA 8  HA   polymer 1 1 192 ? ? ? 
PRD_001128 H55  H55  H 0 1 N N N 1.029   8.045  4.260   2.228   -1.918  -1.381 DVA 8  HB   polymer 1 1 193 ? ? ? 
PRD_001128 H56  H56  H 0 0 N N N 0.922   6.712  6.347   4.406   -2.700  -3.369 DVA 8  HG11 polymer 1 1 194 ? ? ? 
PRD_001128 H57  H57  H 0 0 N N N -0.573  6.508  5.371   3.790   -1.045  -3.148 DVA 8  HG12 polymer 1 1 195 ? ? ? 
PRD_001128 H58  H58  H 0 0 N N N 0.674   5.215  5.385   4.635   -1.866  -1.814 DVA 8  HG13 polymer 1 1 196 ? ? ? 
PRD_001128 H59  H59  H 0 0 N N N 3.063   7.071  5.323   0.684   -3.028  -2.968 DVA 8  HG21 polymer 1 1 197 ? ? ? 
PRD_001128 H60  H60  H 0 0 N N N 2.916   5.628  4.264   1.486   -1.635  -3.732 DVA 8  HG22 polymer 1 1 198 ? ? ? 
PRD_001128 H61  H61  H 0 0 N N N 3.250   7.240  3.545   2.032   -3.288  -4.102 DVA 8  HG23 polymer 1 1 199 ? ? ? 
PRD_001128 H62  H62  H 0 1 N N N 1.731   5.572  0.684   0.783   -4.830  -2.978 TRP 9  H    polymer 1 1 200 ? ? ? 
PRD_001128 H63  H63  H 0 1 N N N 2.504   8.221  -0.443  -1.360  -5.542  -2.439 TRP 9  HA   polymer 1 1 201 ? ? ? 
PRD_001128 H64  H64  H 0 1 N N N 4.162   5.923  0.333   0.162   -6.484  0.032  TRP 9  HB2  polymer 1 1 202 ? ? ? 
PRD_001128 H65  H65  H 0 1 N N N 4.383   6.386  -1.388  -1.515  -6.941  -0.353 TRP 9  HB3  polymer 1 1 203 ? ? ? 
PRD_001128 H66  H66  H 0 1 N N N 4.121   8.461  1.890   -1.876  -8.639  -2.376 TRP 9  HD1  polymer 1 1 204 ? ? ? 
PRD_001128 H67  H67  H 0 1 N N N 6.022   10.182 1.939   -0.300  -10.166 -3.669 TRP 9  HE1  polymer 1 1 205 ? ? ? 
PRD_001128 H68  H68  H 0 1 N N N 6.456   7.236  -2.510  2.593   -6.665  -0.888 TRP 9  HE3  polymer 1 1 206 ? ? ? 
PRD_001128 H69  H69  H 0 1 N N N 8.255   10.947 0.298   2.534   -10.494 -4.017 TRP 9  HZ2  polymer 1 1 207 ? ? ? 
PRD_001128 H70  H70  H 0 1 N N N 8.473   8.482  -3.238  4.686   -7.610  -1.725 TRP 9  HZ3  polymer 1 1 208 ? ? ? 
PRD_001128 H71  H71  H 0 1 N N N 9.380   10.335 -1.845  4.659   -9.513  -3.282 TRP 9  HH2  polymer 1 1 209 ? ? ? 
PRD_001128 H72  H72  H 0 1 N N N 1.931   8.557  -2.498  -3.043  -5.344  -0.343 DLE 10 H    polymer 1 1 210 ? ? ? 
PRD_001128 H73  H73  H 0 1 N N N 1.271   6.270  -4.296  -2.920  -2.502  0.313  DLE 10 HA   polymer 1 1 211 ? ? ? 
PRD_001128 H74  H74  H 0 1 N N N 1.656   8.406  -5.970  -3.216  -2.950  2.767  DLE 10 HB2  polymer 1 1 212 ? ? ? 
PRD_001128 H75  H75  H 0 1 N N N 2.793   8.805  -4.639  -2.884  -4.671  2.458  DLE 10 HB3  polymer 1 1 213 ? ? ? 
PRD_001128 H76  H76  H 0 1 N N N 4.038   7.634  -6.265  -0.674  -4.015  1.459  DLE 10 HG   polymer 1 1 214 ? ? ? 
PRD_001128 H77  H77  H 0 0 N N N 4.764   5.543  -5.153  0.140   -1.706  1.856  DLE 10 HD11 polymer 1 1 215 ? ? ? 
PRD_001128 H78  H78  H 0 0 N N N 4.573   6.905  -3.997  -1.303  -1.705  0.813  DLE 10 HD12 polymer 1 1 216 ? ? ? 
PRD_001128 H79  H79  H 0 0 N N N 3.320   5.620  -4.087  -1.446  -1.263  2.532  DLE 10 HD13 polymer 1 1 217 ? ? ? 
PRD_001128 H80  H80  H 0 0 N N N 3.413   5.418  -7.195  -0.851  -4.699  3.836  DLE 10 HD21 polymer 1 1 218 ? ? ? 
PRD_001128 H81  H81  H 0 0 N N N 1.848   5.508  -6.317  0.403   -3.455  3.621  DLE 10 HD22 polymer 1 1 219 ? ? ? 
PRD_001128 H82  H82  H 0 0 N N N 2.227   6.704  -7.603  -1.183  -3.012  4.297  DLE 10 HD23 polymer 1 1 220 ? ? ? 
PRD_001128 H83  H83  H 0 1 N N N -0.891  6.002  -4.134  -5.066  -2.106  1.893  TYR 11 H    polymer 1 1 221 ? ? ? 
PRD_001128 H84  H84  H 0 1 N N N -2.583  8.248  -5.144  -7.236  -3.286  0.335  TYR 11 HA   polymer 1 1 222 ? ? ? 
PRD_001128 H85  H85  H 0 1 N N N -3.016  5.261  -5.524  -6.967  -3.721  3.343  TYR 11 HB2  polymer 1 1 223 ? ? ? 
PRD_001128 H86  H86  H 0 1 N N N -3.832  6.621  -6.367  -8.441  -4.051  2.402  TYR 11 HB3  polymer 1 1 224 ? ? ? 
PRD_001128 H87  H87  H 0 1 N N N -1.308  8.248  -7.054  -4.983  -5.089  3.064  TYR 11 HD1  polymer 1 1 225 ? ? ? 
PRD_001128 H88  H88  H 0 1 N N N -2.146  4.025  -7.343  -8.521  -5.883  0.818  TYR 11 HD2  polymer 1 1 226 ? ? ? 
PRD_001128 H89  H89  H 0 1 N N N 0.277   8.060  -8.962  -4.082  -7.290  2.432  TYR 11 HE1  polymer 1 1 227 ? ? ? 
PRD_001128 H90  H90  H 0 1 N N N -0.627  3.861  -9.307  -7.627  -8.087  0.182  TYR 11 HE2  polymer 1 1 228 ? ? ? 
PRD_001128 H91  H91  H 0 1 N N N 0.807   4.948  -10.621 -5.531  -9.753  1.525  TYR 11 HH   polymer 1 1 229 ? ? ? 
PRD_001128 H92  H92  H 0 1 N N N -3.923  9.022  -3.618  -9.468  -2.295  1.420  DLE 12 H    polymer 1 1 230 ? ? ? 
PRD_001128 H93  H93  H 0 1 N N N -5.128  7.206  -1.575  -8.912  0.555   1.817  DLE 12 HA   polymer 1 1 231 ? ? ? 
PRD_001128 H94  H94  H 0 1 N N N -7.010  9.229  -2.038  -10.425 -1.103  3.885  DLE 12 HB2  polymer 1 1 232 ? ? ? 
PRD_001128 H95  H95  H 0 1 N N N -6.422  8.801  -3.681  -8.787  -0.441  4.103  DLE 12 HB3  polymer 1 1 233 ? ? ? 
PRD_001128 H96  H96  H 0 1 N N N -8.400  7.529  -3.164  -11.269 1.229   3.506  DLE 12 HG   polymer 1 1 234 ? ? ? 
PRD_001128 H97  H97  H 0 0 N N N -7.627  5.194  -3.419  -9.726  0.807   6.106  DLE 12 HD11 polymer 1 1 235 ? ? ? 
PRD_001128 H98  H98  H 0 0 N N N -6.740  6.326  -4.495  -11.075 1.945   5.872  DLE 12 HD12 polymer 1 1 236 ? ? ? 
PRD_001128 H99  H99  H 0 0 N N N -5.957  5.708  -3.001  -11.359 0.192   5.757  DLE 12 HD13 polymer 1 1 237 ? ? ? 
PRD_001128 H100 H100 H 0 0 N N N -8.518  5.908  -1.288  -8.396  1.936   4.249  DLE 12 HD21 polymer 1 1 238 ? ? ? 
PRD_001128 H101 H101 H 0 0 N N N -6.940  6.517  -0.682  -9.205  2.265   2.698  DLE 12 HD22 polymer 1 1 239 ? ? ? 
PRD_001128 H102 H102 H 0 0 N N N -8.366  7.608  -0.728  -9.736  3.106   4.175  DLE 12 HD23 polymer 1 1 240 ? ? ? 
PRD_001128 H103 H103 H 0 1 N N N -4.572  7.844  0.409   -11.313 1.665   2.198  TRP 13 H    polymer 1 1 241 ? ? ? 
PRD_001128 H104 H104 H 0 1 N N N -4.520  10.728 1.131   -12.790 0.640   -0.122 TRP 13 HA   polymer 1 1 242 ? ? ? 
PRD_001128 H105 H105 H 0 1 N N N -4.771  8.165  2.752   -14.010 1.025   2.645  TRP 13 HB2  polymer 1 1 243 ? ? ? 
PRD_001128 H106 H106 H 0 1 N N N -4.682  9.815  3.456   -14.968 0.875   1.153  TRP 13 HB3  polymer 1 1 244 ? ? ? 
PRD_001128 H107 H107 H 0 1 N N N -6.765  11.459 2.858   -14.876 -1.519  -0.107 TRP 13 HD1  polymer 1 1 245 ? ? ? 
PRD_001128 H108 H108 H 0 1 N N N -9.267  10.946 2.629   -14.309 -3.857  0.730  TRP 13 HE1  polymer 1 1 246 ? ? ? 
PRD_001128 H109 H109 H 0 1 N N N -6.495  6.428  1.906   -12.545 -0.288  4.266  TRP 13 HE3  polymer 1 1 247 ? ? ? 
PRD_001128 H110 H110 H 0 1 N N N -10.948 8.657  2.164   -13.012 -5.046  3.003  TRP 13 HZ2  polymer 1 1 248 ? ? ? 
PRD_001128 H111 H111 H 0 1 N N N -8.568  5.091  1.674   -11.664 -2.045  5.719  TRP 13 HZ3  polymer 1 1 249 ? ? ? 
PRD_001128 H112 H112 H 0 1 N N N -10.797 6.194  1.781   -11.894 -4.412  5.093  TRP 13 HH2  polymer 1 1 250 ? ? ? 
PRD_001128 H113 H113 H 0 1 N N N -2.907  11.587 2.444   -14.810 2.398   -0.426 DLE 14 H    polymer 1 1 251 ? ? ? 
PRD_001128 H114 H114 H 0 1 N N N -0.458  10.003 3.029   -13.420 4.965   -0.505 DLE 14 HA   polymer 1 1 252 ? ? ? 
PRD_001128 H115 H115 H 0 1 N N N -0.078  11.614 4.819   -15.317 6.143   0.647  DLE 14 HB2  polymer 1 1 253 ? ? ? 
PRD_001128 H116 H116 H 0 1 N N N -1.481  12.595 4.275   -15.997 4.556   1.077  DLE 14 HB3  polymer 1 1 254 ? ? ? 
PRD_001128 H117 H117 H 0 1 N N N -3.027  10.821 4.910   -13.841 4.002   2.242  DLE 14 HG   polymer 1 1 255 ? ? ? 
PRD_001128 H118 H118 H 0 0 N N N -2.287  8.789  6.121   -12.256 5.855   2.693  DLE 14 HD11 polymer 1 1 256 ? ? ? 
PRD_001128 H119 H119 H 0 0 N N N -1.634  8.825  4.448   -12.389 5.539   0.947  DLE 14 HD12 polymer 1 1 257 ? ? ? 
PRD_001128 H120 H120 H 0 0 N N N -0.572  9.239  5.836   -13.226 6.936   1.664  DLE 14 HD13 polymer 1 1 258 ? ? ? 
PRD_001128 H121 H121 H 0 0 N N N -2.656  10.866 7.375   -15.771 4.927   3.494  DLE 14 HD21 polymer 1 1 259 ? ? ? 
PRD_001128 H122 H122 H 0 0 N N N -0.974  11.433 7.101   -14.231 5.498   4.181  DLE 14 HD22 polymer 1 1 260 ? ? ? 
PRD_001128 H123 H123 H 0 0 N N N -2.360  12.468 6.619   -15.201 6.578   3.152  DLE 14 HD23 polymer 1 1 261 ? ? ? 
PRD_001128 H124 H124 H 0 1 N N N 0.665   10.263 1.083   -15.255 6.667   -1.503 TRP 15 H    polymer 1 1 262 ? ? ? 
PRD_001128 H125 H125 H 0 1 N N N 1.467   12.964 0.194   -17.141 5.254   -3.227 TRP 15 HA   polymer 1 1 263 ? ? ? 
PRD_001128 H126 H126 H 0 1 N N N 3.458   10.917 1.258   -16.412 8.204   -2.961 TRP 15 HB2  polymer 1 1 264 ? ? ? 
PRD_001128 H127 H127 H 0 1 N N N 3.837   12.525 0.553   -17.693 7.572   -4.023 TRP 15 HB3  polymer 1 1 265 ? ? ? 
PRD_001128 H128 H128 H 0 1 N N N 3.296   14.665 2.061   -19.946 6.810   -2.874 TRP 15 HD1  polymer 1 1 266 ? ? ? 
PRD_001128 H129 H129 H 0 1 N N N 2.994   15.002 4.587   -20.878 7.007   -0.512 TRP 15 HE1  polymer 1 1 267 ? ? ? 
PRD_001128 H130 H130 H 0 1 N N N 2.653   9.779  3.474   -15.684 8.179   -0.417 TRP 15 HE3  polymer 1 1 268 ? ? ? 
PRD_001128 H131 H131 H 0 1 N N N 2.458   13.388 6.912   -19.904 7.672   2.109  TRP 15 HZ2  polymer 1 1 269 ? ? ? 
PRD_001128 H132 H132 H 0 1 N N N 2.199   9.216  5.846   -15.737 8.575   1.994  TRP 15 HZ3  polymer 1 1 270 ? ? ? 
PRD_001128 H133 H133 H 0 1 N N N 2.086   11.007 7.567   -17.833 8.322   3.253  TRP 15 HH2  polymer 1 1 271 ? ? ? 
PRD_001128 H134 H134 H 0 1 N N N 2.336   10.761 -3.599  -14.530 6.949   -6.779 ETA 16 HA1  polymer 1 1 272 ? ? ? 
PRD_001128 H135 H135 H 0 1 N N N 3.376   12.202 -3.867  -14.742 5.184   -6.885 ETA 16 HA2  polymer 1 1 273 ? ? ? 
PRD_001128 H136 H136 H 0 1 N N N 3.128   12.784 -1.616  -17.062 6.290   -5.713 ETA 16 H    polymer 1 1 274 ? ? ? 
PRD_001128 H137 H137 H 0 1 N N N 4.191   9.639  -2.386  -15.524 6.210   -8.965 ETA 16 HB1  polymer 1 1 275 ? ? ? 
PRD_001128 H138 H138 H 0 1 N N N 4.697   10.105 -4.045  -16.922 5.565   -8.073 ETA 16 HB2  polymer 1 1 276 ? ? ? 
PRD_001128 H139 H139 H 0 1 N N N 6.254   10.675 -2.439  -17.295 7.805   -8.814 ETA 16 HO   polymer 1 1 277 ? ? ? 
# 
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_001128 C2   C1   SING N N 1   
PRD_001128 O1   C1   DOUB N N 2   
PRD_001128 C10  N1   SING N N 3   
PRD_001128 H1   N1   SING N N 4   
PRD_001128 N1   C2   SING N N 5   
PRD_001128 H2   C2   SING N N 6   
PRD_001128 C2   C3   SING N N 7   
PRD_001128 H4   C3   SING N N 8   
PRD_001128 H5   C3   SING N N 9   
PRD_001128 C3   C4   SING N N 10  
PRD_001128 C4   C6   DOUB Y N 11  
PRD_001128 C4   C7   SING Y N 12  
PRD_001128 C8   C5   DOUB Y N 13  
PRD_001128 C9   C5   SING Y N 14  
PRD_001128 C5   H3   SING N N 15  
PRD_001128 H6   C6   SING N N 16  
PRD_001128 C6   C8   SING Y N 17  
PRD_001128 H7   C7   SING N N 18  
PRD_001128 C7   C9   DOUB Y N 19  
PRD_001128 C8   H8   SING N N 20  
PRD_001128 C9   H9   SING N N 21  
PRD_001128 C10  O2   DOUB N N 22  
PRD_001128 H10  C10  SING N N 23  
PRD_001128 N2   C11  SING N N 24  
PRD_001128 N2   H11  SING N N 25  
PRD_001128 C11  C12  SING N N 26  
PRD_001128 C11  H12  SING N N 27  
PRD_001128 C11  H13  SING N N 28  
PRD_001128 C12  O3   DOUB N N 29  
PRD_001128 N3   C13  SING N N 30  
PRD_001128 N3   H14  SING N N 31  
PRD_001128 C13  C14  SING N N 32  
PRD_001128 C13  C15  SING N N 33  
PRD_001128 C13  H15  SING N N 34  
PRD_001128 C14  O4   DOUB N N 35  
PRD_001128 C15  H16  SING N N 36  
PRD_001128 C15  H17  SING N N 37  
PRD_001128 C15  H18  SING N N 38  
PRD_001128 N4   C16  SING N N 39  
PRD_001128 N4   H19  SING N N 40  
PRD_001128 C16  C17  SING N N 41  
PRD_001128 C16  C21  SING N N 42  
PRD_001128 C16  H20  SING N N 43  
PRD_001128 C17  C18  SING N N 44  
PRD_001128 C17  H21  SING N N 45  
PRD_001128 C17  H22  SING N N 46  
PRD_001128 C18  C19  SING N N 47  
PRD_001128 C18  C20  SING N N 48  
PRD_001128 C18  H23  SING N N 49  
PRD_001128 C19  H24  SING N N 50  
PRD_001128 C19  H25  SING N N 51  
PRD_001128 C19  H26  SING N N 52  
PRD_001128 C20  H27  SING N N 53  
PRD_001128 C20  H28  SING N N 54  
PRD_001128 C20  H29  SING N N 55  
PRD_001128 C21  O5   DOUB N N 56  
PRD_001128 N5   C22  SING N N 57  
PRD_001128 N5   H30  SING N N 58  
PRD_001128 C22  C23  SING N N 59  
PRD_001128 C22  C24  SING N N 60  
PRD_001128 C22  H31  SING N N 61  
PRD_001128 C23  O6   DOUB N N 62  
PRD_001128 C24  H32  SING N N 63  
PRD_001128 C24  H33  SING N N 64  
PRD_001128 C24  H34  SING N N 65  
PRD_001128 N6   C25  SING N N 66  
PRD_001128 N6   H35  SING N N 67  
PRD_001128 C25  C26  SING N N 68  
PRD_001128 C25  C29  SING N N 69  
PRD_001128 C25  H36  SING N N 70  
PRD_001128 C26  C27  SING N N 71  
PRD_001128 C26  C28  SING N N 72  
PRD_001128 C26  H37  SING N N 73  
PRD_001128 C27  H38  SING N N 74  
PRD_001128 C27  H39  SING N N 75  
PRD_001128 C27  H40  SING N N 76  
PRD_001128 C28  H41  SING N N 77  
PRD_001128 C28  H42  SING N N 78  
PRD_001128 C28  H43  SING N N 79  
PRD_001128 C29  O7   DOUB N N 80  
PRD_001128 N7   C30  SING N N 81  
PRD_001128 N7   H44  SING N N 82  
PRD_001128 C30  C31  SING N N 83  
PRD_001128 C30  C32  SING N N 84  
PRD_001128 C30  H45  SING N N 85  
PRD_001128 C31  O8   DOUB N N 86  
PRD_001128 C32  C33  SING N N 87  
PRD_001128 C32  C34  SING N N 88  
PRD_001128 C32  H46  SING N N 89  
PRD_001128 C33  H47  SING N N 90  
PRD_001128 C33  H48  SING N N 91  
PRD_001128 C33  H49  SING N N 92  
PRD_001128 C34  H50  SING N N 93  
PRD_001128 C34  H51  SING N N 94  
PRD_001128 C34  H52  SING N N 95  
PRD_001128 N8   C35  SING N N 96  
PRD_001128 N8   H53  SING N N 97  
PRD_001128 C35  C36  SING N N 98  
PRD_001128 C35  C39  SING N N 99  
PRD_001128 C35  H54  SING N N 100 
PRD_001128 C36  C37  SING N N 101 
PRD_001128 C36  C38  SING N N 102 
PRD_001128 C36  H55  SING N N 103 
PRD_001128 C37  H56  SING N N 104 
PRD_001128 C37  H57  SING N N 105 
PRD_001128 C37  H58  SING N N 106 
PRD_001128 C38  H59  SING N N 107 
PRD_001128 C38  H60  SING N N 108 
PRD_001128 C38  H61  SING N N 109 
PRD_001128 C39  O9   DOUB N N 110 
PRD_001128 N9   C40  SING N N 111 
PRD_001128 N9   H62  SING N N 112 
PRD_001128 C40  C41  SING N N 113 
PRD_001128 C40  C42  SING N N 114 
PRD_001128 C40  H63  SING N N 115 
PRD_001128 C41  O10  DOUB N N 116 
PRD_001128 C42  C43  SING N N 117 
PRD_001128 C42  H64  SING N N 118 
PRD_001128 C42  H65  SING N N 119 
PRD_001128 C43  C44  DOUB Y N 120 
PRD_001128 C43  C45  SING Y N 121 
PRD_001128 C44  N10  SING Y N 122 
PRD_001128 C44  H66  SING N N 123 
PRD_001128 C45  C46  DOUB Y N 124 
PRD_001128 C45  C47  SING Y N 125 
PRD_001128 N10  C46  SING Y N 126 
PRD_001128 N10  H67  SING N N 127 
PRD_001128 C46  C48  SING Y N 128 
PRD_001128 C47  C49  DOUB Y N 129 
PRD_001128 C47  H68  SING N N 130 
PRD_001128 C48  C50  DOUB Y N 131 
PRD_001128 C48  H69  SING N N 132 
PRD_001128 C49  C50  SING Y N 133 
PRD_001128 C49  H70  SING N N 134 
PRD_001128 C50  H71  SING N N 135 
PRD_001128 N11  C51  SING N N 136 
PRD_001128 N11  H72  SING N N 137 
PRD_001128 C51  C52  SING N N 138 
PRD_001128 C51  C56  SING N N 139 
PRD_001128 C51  H73  SING N N 140 
PRD_001128 C52  C53  SING N N 141 
PRD_001128 C52  H74  SING N N 142 
PRD_001128 C52  H75  SING N N 143 
PRD_001128 C53  C54  SING N N 144 
PRD_001128 C53  C55  SING N N 145 
PRD_001128 C53  H76  SING N N 146 
PRD_001128 C54  H77  SING N N 147 
PRD_001128 C54  H78  SING N N 148 
PRD_001128 C54  H79  SING N N 149 
PRD_001128 C55  H80  SING N N 150 
PRD_001128 C55  H81  SING N N 151 
PRD_001128 C55  H82  SING N N 152 
PRD_001128 C56  O11  DOUB N N 153 
PRD_001128 N12  C57  SING N N 154 
PRD_001128 N12  H83  SING N N 155 
PRD_001128 C57  C58  SING N N 156 
PRD_001128 C57  C59  SING N N 157 
PRD_001128 C57  H84  SING N N 158 
PRD_001128 C58  O12  DOUB N N 159 
PRD_001128 C59  C60  SING N N 160 
PRD_001128 C59  H85  SING N N 161 
PRD_001128 C59  H86  SING N N 162 
PRD_001128 C60  C61  DOUB Y N 163 
PRD_001128 C60  C62  SING Y N 164 
PRD_001128 C61  C63  SING Y N 165 
PRD_001128 C61  H87  SING N N 166 
PRD_001128 C62  C64  DOUB Y N 167 
PRD_001128 C62  H88  SING N N 168 
PRD_001128 C63  C65  DOUB Y N 169 
PRD_001128 C63  H89  SING N N 170 
PRD_001128 C64  C65  SING Y N 171 
PRD_001128 C64  H90  SING N N 172 
PRD_001128 C65  O13  SING N N 173 
PRD_001128 O13  H91  SING N N 174 
PRD_001128 N13  C66  SING N N 175 
PRD_001128 N13  H92  SING N N 176 
PRD_001128 C66  C67  SING N N 177 
PRD_001128 C66  C71  SING N N 178 
PRD_001128 C66  H93  SING N N 179 
PRD_001128 C67  C68  SING N N 180 
PRD_001128 C67  H94  SING N N 181 
PRD_001128 C67  H95  SING N N 182 
PRD_001128 C68  C69  SING N N 183 
PRD_001128 C68  C70  SING N N 184 
PRD_001128 C68  H96  SING N N 185 
PRD_001128 C69  H97  SING N N 186 
PRD_001128 C69  H98  SING N N 187 
PRD_001128 C69  H99  SING N N 188 
PRD_001128 C70  H100 SING N N 189 
PRD_001128 C70  H101 SING N N 190 
PRD_001128 C70  H102 SING N N 191 
PRD_001128 C71  O14  DOUB N N 192 
PRD_001128 N14  C72  SING N N 193 
PRD_001128 N14  H103 SING N N 194 
PRD_001128 C72  C73  SING N N 195 
PRD_001128 C72  C74  SING N N 196 
PRD_001128 C72  H104 SING N N 197 
PRD_001128 C73  O15  DOUB N N 198 
PRD_001128 C74  C75  SING N N 199 
PRD_001128 C74  H105 SING N N 200 
PRD_001128 C74  H106 SING N N 201 
PRD_001128 C75  C76  DOUB Y N 202 
PRD_001128 C75  C77  SING Y N 203 
PRD_001128 C76  N15  SING Y N 204 
PRD_001128 C76  H107 SING N N 205 
PRD_001128 C77  C78  DOUB Y N 206 
PRD_001128 C77  C79  SING Y N 207 
PRD_001128 N15  C78  SING Y N 208 
PRD_001128 N15  H108 SING N N 209 
PRD_001128 C78  C80  SING Y N 210 
PRD_001128 C79  C81  DOUB Y N 211 
PRD_001128 C79  H109 SING N N 212 
PRD_001128 C80  C82  DOUB Y N 213 
PRD_001128 C80  H110 SING N N 214 
PRD_001128 C81  C82  SING Y N 215 
PRD_001128 C81  H111 SING N N 216 
PRD_001128 C82  H112 SING N N 217 
PRD_001128 N16  C83  SING N N 218 
PRD_001128 N16  H113 SING N N 219 
PRD_001128 C83  C84  SING N N 220 
PRD_001128 C83  C88  SING N N 221 
PRD_001128 C83  H114 SING N N 222 
PRD_001128 C84  C85  SING N N 223 
PRD_001128 C84  H115 SING N N 224 
PRD_001128 C84  H116 SING N N 225 
PRD_001128 C85  C86  SING N N 226 
PRD_001128 C85  C87  SING N N 227 
PRD_001128 C85  H117 SING N N 228 
PRD_001128 C86  H118 SING N N 229 
PRD_001128 C86  H119 SING N N 230 
PRD_001128 C86  H120 SING N N 231 
PRD_001128 C87  H121 SING N N 232 
PRD_001128 C87  H122 SING N N 233 
PRD_001128 C87  H123 SING N N 234 
PRD_001128 C88  O16  DOUB N N 235 
PRD_001128 N17  C89  SING N N 236 
PRD_001128 N17  H124 SING N N 237 
PRD_001128 C89  C90  SING N N 238 
PRD_001128 C89  C91  SING N N 239 
PRD_001128 C89  H125 SING N N 240 
PRD_001128 C90  O17  DOUB N N 241 
PRD_001128 C91  C92  SING N N 242 
PRD_001128 C91  H126 SING N N 243 
PRD_001128 C91  H127 SING N N 244 
PRD_001128 C92  C93  DOUB Y N 245 
PRD_001128 C92  C94  SING Y N 246 
PRD_001128 C93  N18  SING Y N 247 
PRD_001128 C93  H128 SING N N 248 
PRD_001128 C94  C95  DOUB Y N 249 
PRD_001128 C94  C96  SING Y N 250 
PRD_001128 N18  C95  SING Y N 251 
PRD_001128 N18  H129 SING N N 252 
PRD_001128 C95  C97  SING Y N 253 
PRD_001128 C96  C98  DOUB Y N 254 
PRD_001128 C96  H130 SING N N 255 
PRD_001128 C97  C99  DOUB Y N 256 
PRD_001128 C97  H131 SING N N 257 
PRD_001128 C98  C99  SING Y N 258 
PRD_001128 C98  H132 SING N N 259 
PRD_001128 C99  H133 SING N N 260 
PRD_001128 C100 N19  SING N N 261 
PRD_001128 C100 C101 SING N N 262 
PRD_001128 C100 H134 SING N N 263 
PRD_001128 C100 H135 SING N N 264 
PRD_001128 N19  H136 SING N N 265 
PRD_001128 C101 O18  SING N N 266 
PRD_001128 C101 H137 SING N N 267 
PRD_001128 C101 H138 SING N N 268 
PRD_001128 O18  H139 SING N N 269 
PRD_001128 C1   N2   SING N N 270 
PRD_001128 C12  N3   SING N N 271 
PRD_001128 C14  N4   SING N N 272 
PRD_001128 C21  N5   SING N N 273 
PRD_001128 C23  N6   SING N N 274 
PRD_001128 C29  N7   SING N N 275 
PRD_001128 C31  N8   SING N N 276 
PRD_001128 C39  N9   SING N N 277 
PRD_001128 C41  N11  SING N N 278 
PRD_001128 C56  N12  SING N N 279 
PRD_001128 C58  N13  SING N N 280 
PRD_001128 C71  N14  SING N N 281 
PRD_001128 C73  N16  SING N N 282 
PRD_001128 C88  N17  SING N N 283 
PRD_001128 C90  N19  SING N N 284 
# 
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_001128 InChI            InChI                1.03  "InChI=1S/C101H139N19O18/c1-54(2)40-76(110-88(125)61(15)108-84(124)52-106-90(127)75(107-53-122)44-63-26-18-17-19-27-63)92(129)109-62(16)89(126)118-86(59(11)12)100(137)120-87(60(13)14)101(138)119-85(58(9)10)99(136)117-83(48-67-51-105-74-33-25-22-30-71(67)74)98(135)113-77(41-55(3)4)93(130)114-80(45-64-34-36-68(123)37-35-64)96(133)111-79(43-57(7)8)95(132)116-82(47-66-50-104-73-32-24-21-29-70(66)73)97(134)112-78(42-56(5)6)94(131)115-81(91(128)102-38-39-121)46-65-49-103-72-31-23-20-28-69(65)72/h17-37,49-51,53-62,75-83,85-87,103-105,121,123H,38-48,52H2,1-16H3,(H,102,128)(H,106,127)(H,107,122)(H,108,124)(H,109,129)(H,110,125)(H,111,133)(H,112,134)(H,113,135)(H,114,130)(H,115,131)(H,116,132)(H,117,136)(H,118,126)(H,119,138)(H,120,137)/t61-,62-,75-,76+,77+,78+,79+,80-,81-,82-,83-,85+,86+,87-/m0/s1" 
PRD_001128 InChIKey         InChI                1.03  GGRVXCZRHLYMSV-FOZUROBKSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_001128 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)NCCO"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_001128 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](C)NC(=O)CNC(=O)[CH](Cc1ccccc1)NC=O)C(=O)N[CH](C)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)NCCO"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001128 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)NCCO)NC(=O)CNC(=O)[C@H](Cc8ccccc8)NC=O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_001128 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(cc3)O)C(=O)NC(CC(C)C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)NC(CC(C)C)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)NCCO)NC(=O)C(C)NC(=O)CNC(=O)C(Cc8ccccc8)NC=O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001128 
_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        "(2R)-2-[[(2S)-2-[2-[[(2S)-2-formamido-3-phenyl-propanoyl]amino]ethanoylamino]propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-4-methyl-pentanamide" 
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