data_PRDCC_002512
# 
_chem_comp.id                                    PRD_002512 
_chem_comp.name                                  "all-D Helicon Polypeptide FP40914" 
_chem_comp.formula                               "C92 H114 N20 O22 S2" 
_chem_comp.formula_weight                        1916.140 
_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_002512 C1   C1   C 0 1 N N N ?       ?       ?      23.754  3.692  -0.377 ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_002512 O1   O1   O 0 1 N N N ?       ?       ?      23.193  3.542  0.687  ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_002512 C2   C2   C 0 1 N N N ?       ?       ?      24.474  4.982  -0.675 ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_002512 N1   N1   N 0 1 N N N -4.983  -31.557 15.189 23.740  2.702  -1.292 DPR 2  N    polymer 1 1 4   ? ? ? 
PRD_002512 C3   C3   C 0 1 N N R -4.636  -31.956 16.554 23.084  1.396  -1.131 DPR 2  CA   polymer 1 1 5   ? ? ? 
PRD_002512 C4   C4   C 0 1 N N N -5.778  -32.922 16.921 23.353  0.587  -2.417 DPR 2  CB   polymer 1 1 6   ? ? ? 
PRD_002512 C5   C5   C 0 1 N N N -6.972  -32.498 16.008 24.620  1.267  -2.997 DPR 2  CG   polymer 1 1 7   ? ? ? 
PRD_002512 C6   C6   C 0 1 N N N -6.444  -31.439 15.035 24.373  2.752  -2.622 DPR 2  CD   polymer 1 1 8   ? ? ? 
PRD_002512 C7   C7   C 0 1 N N N -4.665  -30.727 17.459 21.600  1.587  -0.946 DPR 2  C    polymer 1 1 9   ? ? ? 
PRD_002512 O2   O2   O 0 1 N N N -3.795  -29.843 17.330 21.077  2.631  -1.275 DPR 2  O    polymer 1 1 10  ? ? ? 
PRD_002512 N2   N2   N 0 1 N N N -5.658  -30.671 18.345 20.854  0.598  -0.416 DTR 3  N    polymer 1 1 11  ? ? ? 
PRD_002512 C8   C8   C 0 1 N N R -5.870  -29.522 19.217 19.412  0.783  -0.237 DTR 3  CA   polymer 1 1 12  ? ? ? 
PRD_002512 C9   C9   C 0 1 N N N -7.113  -29.725 20.087 19.151  1.493  1.093  DTR 3  CB   polymer 1 1 13  ? ? ? 
PRD_002512 C10  C10  C 0 1 Y N N -7.743  -28.441 20.565 19.728  2.884  1.042  DTR 3  CG   polymer 1 1 14  ? ? ? 
PRD_002512 C11  C11  C 0 1 Y N N -7.493  -27.785 21.740 20.938  3.264  1.484  DTR 3  CD1  polymer 1 1 15  ? ? ? 
PRD_002512 N3   N3   N 0 1 Y N N -8.264  -26.646 21.818 21.114  4.603  1.269  DTR 3  NE1  polymer 1 1 16  ? ? ? 
PRD_002512 C12  C12  C 0 1 Y N N -9.030  -26.548 20.686 19.994  5.133  0.668  DTR 3  CE2  polymer 1 1 17  ? ? ? 
PRD_002512 C13  C13  C 0 1 Y N N -9.955  -25.578 20.307 19.650  6.410  0.239  DTR 3  CZ2  polymer 1 1 18  ? ? ? 
PRD_002512 C14  C14  C 0 1 Y N N -10.577 -25.740 19.100 18.421  6.629  -0.343 DTR 3  CH2  polymer 1 1 19  ? ? ? 
PRD_002512 C15  C15  C 0 1 Y N N -10.298 -26.833 18.273 17.520  5.587  -0.508 DTR 3  CZ3  polymer 1 1 20  ? ? ? 
PRD_002512 C16  C16  C 0 1 Y N N -9.387  -27.795 18.645 17.837  4.323  -0.094 DTR 3  CE3  polymer 1 1 21  ? ? ? 
PRD_002512 C17  C17  C 0 1 Y N N -8.730  -27.660 19.873 19.079  4.078  0.493  DTR 3  CD2  polymer 1 1 22  ? ? ? 
PRD_002512 C18  C18  C 0 1 N N N -5.995  -28.222 18.427 18.730  -0.560 -0.231 DTR 3  C    polymer 1 1 23  ? ? ? 
PRD_002512 O3   O3   O 0 1 N N N -5.562  -27.174 18.893 19.383  -1.573 -0.364 DTR 3  O    polymer 1 1 24  ? ? ? 
PRD_002512 N4   N4   N 0 1 N N N -6.595  -28.284 17.241 17.393  -0.637 -0.079 DGL 4  N    polymer 1 1 25  ? ? ? 
PRD_002512 C19  C19  C 0 1 N N R -6.728  -27.083 16.422 16.729  -1.943 -0.073 DGL 4  CA   polymer 1 1 26  ? ? ? 
PRD_002512 C20  C20  C 0 1 N N N -5.374  -26.537 15.962 15.433  -1.845 0.690  DGL 4  C    polymer 1 1 27  ? ? ? 
PRD_002512 O4   O4   O 0 1 N N N -5.151  -25.331 16.086 15.097  -0.788 1.181  DGL 4  O    polymer 1 1 28  ? ? ? 
PRD_002512 C21  C21  C 0 1 N N N -7.700  -27.234 15.238 16.442  -2.375 -1.512 DGL 4  CB   polymer 1 1 29  ? ? ? 
PRD_002512 C22  C22  C 0 1 N N N -7.763  -25.931 14.419 17.764  -2.595 -2.252 DGL 4  CG   polymer 1 1 30  ? ? ? 
PRD_002512 C23  C23  C 0 1 N N N -9.011  -25.761 13.541 17.481  -3.021 -3.670 DGL 4  CD   polymer 1 1 31  ? ? ? 
PRD_002512 O5   O5   O 0 1 N N N -9.181  -24.643 12.991 16.340  -3.136 -4.050 DGL 4  OE1  polymer 1 1 32  ? ? ? 
PRD_002512 O6   O6   O 0 1 N N N -9.805  -26.722 13.400 18.497  -3.272 -4.510 DGL 4  OE2  polymer 1 1 33  ? ? ? 
PRD_002512 N5   N5   N 0 1 N N N -4.489  -27.404 15.447 14.648  -2.931 0.827  DAS 5  N    polymer 1 1 34  ? ? ? 
PRD_002512 C24  C24  C 0 1 N N R -3.137  -26.997 15.032 13.444  -2.865 1.658  DAS 5  CA   polymer 1 1 35  ? ? ? 
PRD_002512 C25  C25  C 0 1 N N N -2.460  -26.312 16.215 12.295  -2.340 0.837  DAS 5  C    polymer 1 1 36  ? ? ? 
PRD_002512 O7   O7   O 0 1 N N N -1.870  -25.221 16.087 12.465  -2.049 -0.328 DAS 5  O    polymer 1 1 37  ? ? ? 
PRD_002512 C26  C26  C 0 1 N N N -2.258  -28.199 14.614 13.104  -4.264 2.176  DAS 5  CB   polymer 1 1 38  ? ? ? 
PRD_002512 C27  C27  C 0 1 N N N -2.460  -28.623 13.162 14.188  -4.731 3.112  DAS 5  CG   polymer 1 1 39  ? ? ? 
PRD_002512 O8   O8   O 0 1 N N N -1.454  -28.998 12.484 15.172  -4.051 3.284  DAS 5  OD1  polymer 1 1 40  ? ? ? 
PRD_002512 O9   O9   O 0 1 N N N -3.623  -28.607 12.708 14.061  -5.903 3.755  DAS 5  OD2  polymer 1 1 41  ? ? ? 
PRD_002512 N6   N6   N 0 1 N N N -2.549  -26.962 17.364 11.078  -2.193 1.398  DCY 6  N    polymer 1 1 42  ? ? ? 
PRD_002512 C28  C28  C 0 1 N N S -1.881  -26.447 18.562 9.961   -1.682 0.600  DCY 6  CA   polymer 1 1 43  ? ? ? 
PRD_002512 C29  C29  C 0 1 N N N -2.459  -25.106 18.950 8.660   -2.164 1.189  DCY 6  C    polymer 1 1 44  ? ? ? 
PRD_002512 O10  O10  O 0 1 N N N -1.727  -24.182 19.286 8.666   -2.866 2.179  DCY 6  O    polymer 1 1 45  ? ? ? 
PRD_002512 C30  C30  C 0 1 N N N -2.039  -27.436 19.724 9.987   -0.152 0.606  DCY 6  CB   polymer 1 1 46  ? ? ? 
PRD_002512 S1   S1   S 0 1 N N N -1.132  -28.975 19.399 11.484  0.431  -0.236 DCY 6  SG   polymer 1 1 47  ? ? ? 
PRD_002512 N7   N7   N 0 1 N N N -3.783  -24.983 18.898 7.491   -1.816 0.617  DAL 7  N    polymer 1 1 48  ? ? ? 
PRD_002512 C31  C31  C 0 1 N N R -4.398  -23.731 19.332 6.227   -2.286 1.190  DAL 7  CA   polymer 1 1 49  ? ? ? 
PRD_002512 C32  C32  C 0 1 N N N -5.898  -23.844 19.302 5.908   -3.681 0.649  DAL 7  CB   polymer 1 1 50  ? ? ? 
PRD_002512 C33  C33  C 0 1 N N N -3.944  -22.563 18.467 5.120   -1.335 0.812  DAL 7  C    polymer 1 1 51  ? ? ? 
PRD_002512 O11  O11  O 0 1 N N N -3.600  -21.480 18.967 5.363   -0.362 0.130  DAL 7  O    polymer 1 1 52  ? ? ? 
PRD_002512 N8   N8   N 0 1 N N N -3.918  -22.763 17.151 3.860   -1.567 1.230  DTR 8  N    polymer 1 1 53  ? ? ? 
PRD_002512 C34  C34  C 0 1 N N R -3.488  -21.686 16.299 2.784   -0.643 0.862  DTR 8  CA   polymer 1 1 54  ? ? ? 
PRD_002512 C35  C35  C 0 1 N N N -3.826  -21.963 14.803 2.746   0.517  1.859  DTR 8  CB   polymer 1 1 55  ? ? ? 
PRD_002512 C36  C36  C 0 1 Y N N -5.303  -21.989 14.504 4.016   1.319  1.745  DTR 8  CG   polymer 1 1 56  ? ? ? 
PRD_002512 C37  C37  C 0 1 Y N N -5.990  -23.036 14.015 5.120   1.178  2.497  DTR 8  CD1  polymer 1 1 57  ? ? ? 
PRD_002512 N9   N9   N 0 1 Y N N -7.306  -22.703 13.843 6.070   2.081  2.105  DTR 8  NE1  polymer 1 1 58  ? ? ? 
PRD_002512 C38  C38  C 0 1 Y N N -7.493  -21.413 14.249 5.590   2.844  1.064  DTR 8  CE2  polymer 1 1 59  ? ? ? 
PRD_002512 C39  C39  C 0 1 Y N N -8.640  -20.637 14.272 6.128   3.880  0.308  DTR 8  CZ2  polymer 1 1 60  ? ? ? 
PRD_002512 C40  C40  C 0 1 Y N N -8.531  -19.362 14.752 5.379   4.458  -0.693 DTR 8  CH2  polymer 1 1 61  ? ? ? 
PRD_002512 C41  C41  C 0 1 Y N N -7.307  -18.843 15.169 4.089   4.017  -0.956 DTR 8  CZ3  polymer 1 1 62  ? ? ? 
PRD_002512 C42  C42  C 0 1 Y N N -6.155  -19.620 15.150 3.540   3.001  -0.225 DTR 8  CE3  polymer 1 1 63  ? ? ? 
PRD_002512 C43  C43  C 0 1 Y N N -6.242  -20.927 14.670 4.284   2.397  0.790  DTR 8  CD2  polymer 1 1 64  ? ? ? 
PRD_002512 C44  C44  C 0 1 N N N -1.975  -21.409 16.407 1.466   -1.372 0.888  DTR 8  C    polymer 1 1 65  ? ? ? 
PRD_002512 O12  O12  O 0 1 N N N -1.560  -20.269 16.227 1.428   -2.547 1.185  DTR 8  O    polymer 1 1 66  ? ? ? 
PRD_002512 N10  N10  N 0 1 N N N -1.155  -22.429 16.635 0.328   -0.717 0.582  DPN 9  N    polymer 1 1 67  ? ? ? 
PRD_002512 C45  C45  C 0 1 N N R 0.276   -22.177 16.769 -0.954  -1.426 0.607  DPN 9  CA   polymer 1 1 68  ? ? ? 
PRD_002512 C46  C46  C 0 1 N N N 0.519   -21.289 17.995 -2.069  -0.439 0.842  DPN 9  C    polymer 1 1 69  ? ? ? 
PRD_002512 O13  O13  O 0 1 N N N 1.303   -20.343 17.937 -1.817  0.740  0.976  DPN 9  O    polymer 1 1 70  ? ? ? 
PRD_002512 C47  C47  C 0 1 N N N 1.070   -23.477 16.908 -1.173  -2.132 -0.733 DPN 9  CB   polymer 1 1 71  ? ? ? 
PRD_002512 C48  C48  C 0 1 Y N N 1.332   -24.191 15.587 -0.129  -3.204 -0.912 DPN 9  CG   polymer 1 1 72  ? ? ? 
PRD_002512 C49  C49  C 0 1 Y N N 1.815   -23.508 14.486 -0.371  -4.487 -0.458 DPN 9  CD1  polymer 1 1 73  ? ? ? 
PRD_002512 C50  C50  C 0 1 Y N N 1.153   -25.558 15.506 1.069   -2.905 -1.534 DPN 9  CD2  polymer 1 1 74  ? ? ? 
PRD_002512 C51  C51  C 0 1 Y N N 2.084   -24.192 13.287 0.587   -5.470 -0.623 DPN 9  CE1  polymer 1 1 75  ? ? ? 
PRD_002512 C52  C52  C 0 1 Y N N 1.432   -26.249 14.336 2.026   -3.888 -1.698 DPN 9  CE2  polymer 1 1 76  ? ? ? 
PRD_002512 C53  C53  C 0 1 Y N N 1.870   -25.564 13.222 1.787   -5.170 -1.240 DPN 9  CZ   polymer 1 1 77  ? ? ? 
PRD_002512 N11  N11  N 0 1 N N N -0.173  -21.596 19.077 -3.345  -0.866 0.905  DAL 10 N    polymer 1 1 78  ? ? ? 
PRD_002512 C54  C54  C 0 1 N N R -0.016  -20.799 20.321 -4.429  0.093  1.133  DAL 10 CA   polymer 1 1 79  ? ? ? 
PRD_002512 C55  C55  C 0 1 N N N -0.793  -21.417 21.435 -4.590  0.331  2.636  DAL 10 CB   polymer 1 1 80  ? ? ? 
PRD_002512 C56  C56  C 0 1 N N N -0.469  -19.367 20.071 -5.714  -0.458 0.572  DAL 10 C    polymer 1 1 81  ? ? ? 
PRD_002512 O14  O14  O 0 1 N N N 0.198   -18.405 20.485 -5.724  -1.544 0.033  DAL 10 O    polymer 1 1 82  ? ? ? 
PRD_002512 N12  N12  N 0 1 N N N -1.602  -19.213 19.367 -6.852  0.257  0.668  DTR 11 N    polymer 1 1 83  ? ? ? 
PRD_002512 C57  C57  C 0 1 N N R -2.043  -17.874 18.981 -8.102  -0.278 0.121  DTR 11 CA   polymer 1 1 84  ? ? ? 
PRD_002512 C58  C58  C 0 1 N N N -3.383  -17.935 18.195 -8.191  0.056  -1.369 DTR 11 CB   polymer 1 1 85  ? ? ? 
PRD_002512 C59  C59  C 0 1 Y N N -3.993  -16.560 18.013 -7.093  -0.661 -2.111 DTR 11 CG   polymer 1 1 86  ? ? ? 
PRD_002512 C60  C60  C 0 1 Y N N -4.969  -15.967 18.781 -5.890  -0.161 -2.435 DTR 11 CD1  polymer 1 1 87  ? ? ? 
PRD_002512 N13  N13  N 0 1 Y N N -5.226  -14.687 18.302 -5.158  -1.103 -3.105 DTR 11 NE1  polymer 1 1 88  ? ? ? 
PRD_002512 C61  C61  C 0 1 Y N N -4.420  -14.454 17.213 -5.891  -2.262 -3.232 DTR 11 CE2  polymer 1 1 89  ? ? ? 
PRD_002512 C62  C62  C 0 1 Y N N -4.310  -13.318 16.401 -5.632  -3.500 -3.811 DTR 11 CZ2  polymer 1 1 90  ? ? ? 
PRD_002512 C63  C63  C 0 1 Y N N -3.436  -13.367 15.355 -6.593  -4.487 -3.775 DTR 11 CH2  polymer 1 1 91  ? ? ? 
PRD_002512 C64  C64  C 0 1 Y N N -2.623  -14.495 15.112 -7.819  -4.259 -3.165 DTR 11 CZ3  polymer 1 1 92  ? ? ? 
PRD_002512 C65  C65  C 0 1 Y N N -2.733  -15.628 15.912 -8.094  -3.050 -2.589 DTR 11 CE3  polymer 1 1 93  ? ? ? 
PRD_002512 C66  C66  C 0 1 Y N N -3.637  -15.606 16.998 -7.133  -2.038 -2.610 DTR 11 CD2  polymer 1 1 94  ? ? ? 
PRD_002512 C67  C67  C 0 1 N N N -0.977  -17.104 18.189 -9.271  0.339  0.845  DTR 11 C    polymer 1 1 95  ? ? ? 
PRD_002512 O15  O15  O 0 1 N N N -0.637  -15.962 18.521 -9.080  1.146  1.730  DTR 11 O    polymer 1 1 96  ? ? ? 
PRD_002512 N14  N14  N 0 1 N N N -0.476  -17.720 17.117 -10.530 -0.007 0.509  DAL 12 N    polymer 1 1 97  ? ? ? 
PRD_002512 C68  C68  C 0 1 N N R 0.477   -17.051 16.253 -11.667 0.592  1.212  DAL 12 CA   polymer 1 1 98  ? ? ? 
PRD_002512 C69  C69  C 0 1 N N N 0.812   -17.935 15.051 -11.948 -0.197 2.492  DAL 12 CB   polymer 1 1 99  ? ? ? 
PRD_002512 C70  C70  C 0 1 N N N 1.740   -16.707 17.031 -12.883 0.558  0.323  DAL 12 C    polymer 1 1 100 ? ? ? 
PRD_002512 O16  O16  O 0 1 N N N 2.310   -15.621 16.842 -12.807 0.079  -0.789 DAL 12 O    polymer 1 1 101 ? ? ? 
PRD_002512 N15  N15  N 0 1 N N N 2.158   -17.631 17.889 -14.054 1.058  0.763  DCY 13 N    polymer 1 1 102 ? ? ? 
PRD_002512 C71  C71  C 0 1 N N S 3.395   -17.413 18.662 -15.236 1.025  -0.101 DCY 13 CA   polymer 1 1 103 ? ? ? 
PRD_002512 C72  C72  C 0 1 N N N 3.383   -16.040 19.319 -16.481 1.044  0.748  DCY 13 C    polymer 1 1 104 ? ? ? 
PRD_002512 O17  O17  O 0 1 N N N 4.411   -15.333 19.271 -16.389 1.082  1.957  DCY 13 O    polymer 1 1 105 ? ? ? 
PRD_002512 C73  C73  C 0 1 N N N 3.598   -18.489 19.717 -15.229 2.246  -1.023 DCY 13 CB   polymer 1 1 106 ? ? ? 
PRD_002512 S2   S2   S 0 1 N N N 5.336   -18.449 20.265 -13.809 2.146  -2.148 DCY 13 SG   polymer 1 1 107 ? ? ? 
PRD_002512 N16  N16  N 0 1 N N N 2.258   -15.669 19.951 -17.696 1.019  0.165  DTY 14 N    polymer 1 1 108 ? ? ? 
PRD_002512 C74  C74  C 0 1 N N R 2.216   -14.399 20.689 -18.905 1.038  0.991  DTY 14 CA   polymer 1 1 109 ? ? ? 
PRD_002512 C75  C75  C 0 1 N N N 1.497   -13.224 20.012 -20.050 1.607  0.193  DTY 14 C    polymer 1 1 110 ? ? ? 
PRD_002512 O18  O18  O 0 1 N N N 1.454   -12.126 20.552 -19.872 1.962  -0.953 DTY 14 O    polymer 1 1 111 ? ? ? 
PRD_002512 C76  C76  C 0 1 N N N 1.689   -14.645 22.124 -19.247 -0.389 1.427  DTY 14 CB   polymer 1 1 112 ? ? ? 
PRD_002512 C77  C77  C 0 1 Y N N 2.586   -15.629 22.834 -18.158 -0.914 2.327  DTY 14 CG   polymer 1 1 113 ? ? ? 
PRD_002512 C78  C78  C 0 1 Y N N 2.167   -16.929 23.119 -18.241 -0.723 3.694  DTY 14 CD1  polymer 1 1 114 ? ? ? 
PRD_002512 C79  C79  C 0 1 Y N N 3.884   -15.261 23.182 -17.081 -1.590 1.785  DTY 14 CD2  polymer 1 1 115 ? ? ? 
PRD_002512 C80  C80  C 0 1 Y N N 3.022   -17.826 23.749 -17.244 -1.203 4.521  DTY 14 CE1  polymer 1 1 116 ? ? ? 
PRD_002512 C81  C81  C 0 1 Y N N 4.730   -16.139 23.807 -16.082 -2.073 2.607  DTY 14 CE2  polymer 1 1 117 ? ? ? 
PRD_002512 C82  C82  C 0 1 Y N N 4.292   -17.410 24.101 -16.159 -1.877 3.979  DTY 14 CZ   polymer 1 1 118 ? ? ? 
PRD_002512 O19  O19  O 0 1 N N N 5.176   -18.252 24.699 -15.177 -2.350 4.790  DTY 14 OH   polymer 1 1 119 ? ? ? 
PRD_002512 N17  N17  N 0 1 N N N 0.951   -13.420 18.813 -21.271 1.721  0.752  DSG 15 N    polymer 1 1 120 ? ? ? 
PRD_002512 C83  C83  C 0 1 N N R 0.129   -12.358 18.251 -22.406 2.176  -0.054 DSG 15 CA   polymer 1 1 121 ? ? ? 
PRD_002512 C84  C84  C 0 1 N N N 0.645   -11.857 16.903 -23.018 1.000  -0.769 DSG 15 C    polymer 1 1 122 ? ? ? 
PRD_002512 O20  O20  O 0 1 N N N 0.203   -10.814 16.420 -22.551 -0.110 -0.621 DSG 15 O    polymer 1 1 123 ? ? ? 
PRD_002512 C85  C85  C 0 1 N N N -1.333  -12.805 18.143 -23.453 2.819  0.858  DSG 15 CB   polymer 1 1 124 ? ? ? 
PRD_002512 C86  C86  C 0 1 N N N -2.007  -12.903 19.506 -22.881 4.068  1.477  DSG 15 CG   polymer 1 1 125 ? ? ? 
PRD_002512 O21  O21  O 0 1 N N N -2.434  -11.902 20.060 -21.791 4.472  1.132  DSG 15 OD1  polymer 1 1 126 ? ? ? 
PRD_002512 N18  N18  N 0 1 N N N -2.088  -14.109 20.047 -23.581 4.737  2.415  DSG 15 ND2  polymer 1 1 127 ? ? ? 
PRD_002512 N19  N19  N 0 1 N N N 1.547   -12.619 16.300 -24.083 1.180  -1.574 DIL 16 N    polymer 1 1 128 ? ? ? 
PRD_002512 C87  C87  C 0 1 N N R 2.092   -12.314 14.999 -24.678 0.036  -2.270 DIL 16 CA   polymer 1 1 129 ? ? ? 
PRD_002512 C88  C88  C 0 1 N N N 3.626   -12.476 15.073 -25.664 -0.649 -1.359 DIL 16 C    polymer 1 1 130 ? ? ? 
PRD_002512 O22  O22  O 0 1 N N N 4.151   -12.918 16.094 -26.090 -0.070 -0.382 DIL 16 O    polymer 1 1 131 ? ? ? 
PRD_002512 C89  C89  C 0 1 N N R 1.364   -13.219 13.959 -25.399 0.523  -3.529 DIL 16 CB   polymer 1 1 132 ? ? ? 
PRD_002512 C90  C90  C 0 1 N N N 0.720   -12.410 12.832 -26.501 1.509  -3.136 DIL 16 CG1  polymer 1 1 133 ? ? ? 
PRD_002512 C91  C91  C 0 1 N N N 2.212   -14.376 13.537 -24.398 1.220  -4.453 DIL 16 CG2  polymer 1 1 134 ? ? ? 
PRD_002512 C92  C92  C 0 1 N N N -0.423  -11.601 13.265 -27.307 1.895  -4.378 DIL 16 CD1  polymer 1 1 135 ? ? ? 
PRD_002512 N20  N20  N 0 1 N N N 4.345   -12.090 14.019 -26.073 -1.904 -1.630 NH2 17 N    polymer 1 1 136 ? ? ? 
PRD_002512 H1   H1   H 0 1 N N N ?       ?       ?      25.510  4.904  -0.346 ACE 1  H1   polymer 1 1 137 ? ? ? 
PRD_002512 H2   H2   H 0 1 N N N ?       ?       ?      24.447  5.174  -1.747 ACE 1  H2   polymer 1 1 138 ? ? ? 
PRD_002512 H3   H3   H 0 1 N N N ?       ?       ?      23.986  5.801  -0.146 ACE 1  H3   polymer 1 1 139 ? ? ? 
PRD_002512 H4   H4   H 0 1 N N N -3.661  -32.462 16.603 23.502  0.875  -0.270 DPR 2  HA   polymer 1 1 140 ? ? ? 
PRD_002512 H5   H5   H 0 1 N N N -5.485  -33.963 16.717 23.550  -0.459 -2.180 DPR 2  HB2  polymer 1 1 141 ? ? ? 
PRD_002512 H6   H6   H 0 1 N N N -6.047  -32.818 17.983 22.516  0.675  -3.110 DPR 2  HB3  polymer 1 1 142 ? ? ? 
PRD_002512 H7   H7   H 0 1 N N N -7.348  -33.369 15.450 25.522  0.886  -2.519 DPR 2  HG2  polymer 1 1 143 ? ? ? 
PRD_002512 H8   H8   H 0 1 N N N -7.783  -32.077 16.620 24.670  1.142  -4.079 DPR 2  HG3  polymer 1 1 144 ? ? ? 
PRD_002512 H9   H9   H 0 1 N N N -6.792  -30.434 15.315 23.703  3.221  -3.344 DPR 2  HD2  polymer 1 1 145 ? ? ? 
PRD_002512 H10  H10  H 0 1 N N N -6.753  -31.660 14.003 25.318  3.293  -2.573 DPR 2  HD3  polymer 1 1 146 ? ? ? 
PRD_002512 H11  H11  H 0 1 N N N -6.283  -31.448 18.415 21.272  -0.237 -0.153 DTR 3  H    polymer 1 1 147 ? ? ? 
PRD_002512 H12  H12  H 0 1 N N N -5.004  -29.425 19.888 19.019  1.387  -1.054 DTR 3  HA   polymer 1 1 148 ? ? ? 
PRD_002512 H13  H13  H 0 1 N N N -7.860  -30.279 19.499 18.077  1.552  1.269  DTR 3  HB2  polymer 1 1 149 ? ? ? 
PRD_002512 H14  H14  H 0 1 N N N -6.826  -30.318 20.968 19.621  0.934  1.902  DTR 3  HB3  polymer 1 1 150 ? ? ? 
PRD_002512 H15  H15  H 0 1 N N N -6.794  -28.112 22.495 21.664  2.609  1.943  DTR 3  HD1  polymer 1 1 151 ? ? ? 
PRD_002512 H16  H16  H 0 1 N N N -8.265  -25.996 22.578 21.910  5.106  1.505  DTR 3  HE1  polymer 1 1 152 ? ? ? 
PRD_002512 H17  H17  H 0 1 N N N -10.172 -24.731 20.941 20.345  7.228  0.363  DTR 3  HZ2  polymer 1 1 153 ? ? ? 
PRD_002512 H18  H18  H 0 1 N N N -11.301 -25.006 18.778 18.156  7.622  -0.675 DTR 3  HH2  polymer 1 1 154 ? ? ? 
PRD_002512 H19  H19  H 0 1 N N N -10.807 -26.924 17.325 16.560  5.775  -0.966 DTR 3  HZ3  polymer 1 1 155 ? ? ? 
PRD_002512 H20  H20  H 0 1 N N N -9.183  -28.638 18.001 17.131  3.517  -0.225 DTR 3  HE3  polymer 1 1 156 ? ? ? 
PRD_002512 H21  H21  H 0 1 N N N -6.956  -29.156 16.910 16.870  0.174  0.028  DGL 4  H    polymer 1 1 157 ? ? ? 
PRD_002512 H22  H22  H 0 1 N N N -7.162  -26.306 17.069 17.377  -2.678 0.405  DGL 4  HA   polymer 1 1 158 ? ? ? 
PRD_002512 H23  H23  H 0 1 N N N -7.355  -28.053 14.589 15.870  -3.303 -1.506 DGL 4  HB2  polymer 1 1 159 ? ? ? 
PRD_002512 H24  H24  H 0 1 N N N -8.704  -27.469 15.622 15.868  -1.598 -2.017 DGL 4  HB3  polymer 1 1 160 ? ? ? 
PRD_002512 H25  H25  H 0 1 N N N -7.726  -25.086 15.123 18.335  -1.667 -2.258 DGL 4  HG2  polymer 1 1 161 ? ? ? 
PRD_002512 H26  H26  H 0 1 N N N -6.881  -25.900 13.763 18.337  -3.372 -1.747 DGL 4  HG3  polymer 1 1 162 ? ? ? 
PRD_002512 H27  H27  H 0 1 N N N -10.520 -26.462 12.831 18.266  -3.542 -5.410 DGL 4  HE2  polymer 1 1 163 ? ? ? 
PRD_002512 H28  H28  H 0 1 N N N -4.758  -28.361 15.341 14.880  -3.758 0.374  DAS 5  H    polymer 1 1 164 ? ? ? 
PRD_002512 H29  H29  H 0 1 N N N -3.199  -26.290 14.191 13.622  -2.199 2.503  DAS 5  HA   polymer 1 1 165 ? ? ? 
PRD_002512 H30  H30  H 0 1 N N N -1.202  -27.924 14.753 12.153  -4.234 2.707  DAS 5  HB2  polymer 1 1 166 ? ? ? 
PRD_002512 H31  H31  H 0 1 N N N -2.503  -29.052 15.264 13.028  -4.954 1.335  DAS 5  HB3  polymer 1 1 167 ? ? ? 
PRD_002512 H32  H32  H 0 1 N N N -3.616  -28.911 11.808 14.783  -6.160 4.345  DAS 5  HD2  polymer 1 1 168 ? ? ? 
PRD_002512 H33  H33  H 0 1 N N N -3.076  -27.810 17.415 10.942  -2.425 2.330  DCY 6  H    polymer 1 1 169 ? ? ? 
PRD_002512 H34  H34  H 0 1 N N N -0.808  -26.322 18.355 10.051  -2.042 -0.424 DCY 6  HA   polymer 1 1 170 ? ? ? 
PRD_002512 H35  H35  H 0 1 N N N -1.648  -26.976 20.643 9.107   0.229  0.088  DCY 6  HB2  polymer 1 1 171 ? ? ? 
PRD_002512 H36  H36  H 0 1 N N N -3.106  -27.669 19.855 9.986   0.207  1.636  DCY 6  HB3  polymer 1 1 172 ? ? ? 
PRD_002512 H37  H37  H 0 1 N N N -1.382  -29.667 20.470 11.375  1.769  -0.155 DCY 6  HG   polymer 1 1 173 ? ? ? 
PRD_002512 H38  H38  H 0 1 N N N -4.349  -25.737 18.566 7.486   -1.255 -0.174 DAL 7  H    polymer 1 1 174 ? ? ? 
PRD_002512 H39  H39  H 0 1 N N N -4.090  -23.526 20.368 6.313   -2.328 2.276  DAL 7  HA   polymer 1 1 175 ? ? ? 
PRD_002512 H40  H40  H 0 1 N N N -6.344  -22.894 19.631 6.708   -4.368 0.922  DAL 7  HB1  polymer 1 1 176 ? ? ? 
PRD_002512 H41  H41  H 0 1 N N N -6.228  -24.068 18.277 4.968   -4.030 1.075  DAL 7  HB2  polymer 1 1 177 ? ? ? 
PRD_002512 H42  H42  H 0 1 N N N -6.218  -24.652 19.976 5.821   -3.638 -0.437 DAL 7  HB3  polymer 1 1 178 ? ? ? 
PRD_002512 H43  H43  H 0 1 N N N -4.192  -23.643 16.763 3.666   -2.346 1.775  DTR 8  H    polymer 1 1 179 ? ? ? 
PRD_002512 H44  H44  H 0 1 N N N -4.017  -20.767 16.591 2.966   -0.255 -0.140 DTR 8  HA   polymer 1 1 180 ? ? ? 
PRD_002512 H45  H45  H 0 1 N N N -3.363  -21.174 14.192 1.891   1.157  1.638  DTR 8  HB2  polymer 1 1 181 ? ? ? 
PRD_002512 H46  H46  H 0 1 N N N -3.400  -22.939 14.527 2.654   0.124  2.871  DTR 8  HB3  polymer 1 1 182 ? ? ? 
PRD_002512 H47  H47  H 0 1 N N N -5.564  -24.002 13.790 5.239   0.459  3.294  DTR 8  HD1  polymer 1 1 183 ? ? ? 
PRD_002512 H48  H48  H 0 1 N N N -8.015  -23.306 13.479 6.951   2.169  2.500  DTR 8  HE1  polymer 1 1 184 ? ? ? 
PRD_002512 H49  H49  H 0 1 N N N -9.586  -21.025 13.923 7.131   4.231  0.506  DTR 8  HZ2  polymer 1 1 185 ? ? ? 
PRD_002512 H50  H50  H 0 1 N N N -9.414  -18.743 14.809 5.799   5.263  -1.278 DTR 8  HH2  polymer 1 1 186 ? ? ? 
PRD_002512 H51  H51  H 0 1 N N N -7.253  -17.821 15.512 3.515   4.481  -1.744 DTR 8  HZ3  polymer 1 1 187 ? ? ? 
PRD_002512 H52  H52  H 0 1 N N N -5.214  -19.221 15.499 2.536   2.664  -0.435 DTR 8  HE3  polymer 1 1 188 ? ? ? 
PRD_002512 H53  H53  H 0 1 N N N -1.514  -23.359 16.714 0.358   0.223  0.345  DPN 9  H    polymer 1 1 189 ? ? ? 
PRD_002512 H54  H54  H 0 1 N N N 0.637   -21.643 15.877 -0.946  -2.163 1.410  DPN 9  HA   polymer 1 1 190 ? ? ? 
PRD_002512 H55  H55  H 0 1 N N N 2.039   -23.242 17.372 -2.164  -2.585 -0.747 DPN 9  HB2  polymer 1 1 191 ? ? ? 
PRD_002512 H56  H56  H 0 1 N N N 0.506   -24.158 17.563 -1.093  -1.407 -1.543 DPN 9  HB3  polymer 1 1 192 ? ? ? 
PRD_002512 H57  H57  H 0 1 N N N 1.987   -22.443 14.547 -1.308  -4.722 0.024  DPN 9  HD1  polymer 1 1 193 ? ? ? 
PRD_002512 H58  H58  H 0 1 N N N 0.790   -26.098 16.368 1.256   -1.903 -1.893 DPN 9  HD2  polymer 1 1 194 ? ? ? 
PRD_002512 H59  H59  H 0 1 N N N 2.453   -23.656 12.425 0.398   -6.473 -0.268 DPN 9  HE1  polymer 1 1 195 ? ? ? 
PRD_002512 H60  H60  H 0 1 N N N 1.307   -27.321 14.298 2.962   -3.655 -2.185 DPN 9  HE2  polymer 1 1 196 ? ? ? 
PRD_002512 H61  H61  H 0 1 N N N 2.047   -26.094 12.298 2.535   -5.938 -1.368 DPN 9  HZ   polymer 1 1 197 ? ? ? 
PRD_002512 H62  H62  H 0 1 N N N -0.806  -22.370 19.059 -3.547  -1.809 0.798  DAL 10 H    polymer 1 1 198 ? ? ? 
PRD_002512 H63  H63  H 0 1 N N N 1.048   -20.782 20.599 -4.190  1.035  0.640  DAL 10 HA   polymer 1 1 199 ? ? ? 
PRD_002512 H64  H64  H 0 1 N N N -0.667  -20.816 22.348 -3.660  0.729  3.042  DAL 10 HB1  polymer 1 1 200 ? ? ? 
PRD_002512 H65  H65  H 0 1 N N N -1.858  -21.452 21.163 -5.396  1.045  2.806  DAL 10 HB2  polymer 1 1 201 ? ? ? 
PRD_002512 H66  H66  H 0 1 N N N -0.427  -22.439 21.615 -4.828  -0.611 3.130  DAL 10 HB3  polymer 1 1 202 ? ? ? 
PRD_002512 H67  H67  H 0 1 N N N -2.143  -20.013 19.107 -6.844  1.126  1.098  DTR 11 H    polymer 1 1 203 ? ? ? 
PRD_002512 H68  H68  H 0 1 N N N -2.238  -17.303 19.900 -8.122  -1.360 0.254  DTR 11 HA   polymer 1 1 204 ? ? ? 
PRD_002512 H69  H69  H 0 1 N N N -3.195  -18.375 17.204 -9.159  -0.264 -1.756 DTR 11 HB2  polymer 1 1 205 ? ? ? 
PRD_002512 H70  H70  H 0 1 N N N -4.092  -18.568 18.749 -8.082  1.131  -1.508 DTR 11 HB3  polymer 1 1 206 ? ? ? 
PRD_002512 H71  H71  H 0 1 N N N -5.460  -16.426 19.626 -5.550  0.837  -2.201 DTR 11 HD1  polymer 1 1 207 ? ? ? 
PRD_002512 H72  H72  H 0 1 N N N -5.887  -14.043 18.686 -4.257  -0.974 -3.441 DTR 11 HE1  polymer 1 1 208 ? ? ? 
PRD_002512 H73  H73  H 0 1 N N N -4.897  -12.433 16.597 -4.681  -3.687 -4.289 DTR 11 HZ2  polymer 1 1 209 ? ? ? 
PRD_002512 H74  H74  H 0 1 N N N -3.364  -12.517 14.693 -6.390  -5.447 -4.225 DTR 11 HH2  polymer 1 1 210 ? ? ? 
PRD_002512 H75  H75  H 0 1 N N N -1.911  -14.478 14.300 -8.561  -5.043 -3.145 DTR 11 HZ3  polymer 1 1 211 ? ? ? 
PRD_002512 H76  H76  H 0 1 N N N -2.139  -16.507 15.707 -9.050  -2.880 -2.117 DTR 11 HE3  polymer 1 1 212 ? ? ? 
PRD_002512 H77  H77  H 0 1 N N N -0.761  -18.655 16.907 -10.683 -0.652 -0.199 DAL 12 H    polymer 1 1 213 ? ? ? 
PRD_002512 H78  H78  H 0 1 N N N 0.035   -16.115 15.880 -11.432 1.626  1.467  DAL 12 HA   polymer 1 1 214 ? ? ? 
PRD_002512 H79  H79  H 0 1 N N N 1.535   -17.417 14.404 -11.069 -0.172 3.136  DAL 12 HB1  polymer 1 1 215 ? ? ? 
PRD_002512 H80  H80  H 0 1 N N N 1.248   -18.882 15.402 -12.794 0.249  3.016  DAL 12 HB2  polymer 1 1 216 ? ? ? 
PRD_002512 H81  H81  H 0 1 N N N -0.106  -18.143 14.482 -12.183 -1.231 2.237  DAL 12 HB3  polymer 1 1 217 ? ? ? 
PRD_002512 H82  H82  H 0 1 N N N 1.634   -18.474 18.011 -14.115 1.441  1.653  DCY 13 H    polymer 1 1 218 ? ? ? 
PRD_002512 H83  H83  H 0 1 N N N 4.250   -17.450 17.971 -15.221 0.116  -0.702 DCY 13 HA   polymer 1 1 219 ? ? ? 
PRD_002512 H84  H84  H 0 1 N N N 2.935   -18.297 20.574 -16.151 2.268  -1.604 DCY 13 HB2  polymer 1 1 220 ? ? ? 
PRD_002512 H85  H85  H 0 1 N N N 3.367   -19.476 19.289 -15.155 3.153  -0.424 DCY 13 HB3  polymer 1 1 221 ? ? ? 
PRD_002512 H86  H86  H 0 1 N N N 5.363   -19.402 21.148 -13.929 3.265  -2.885 DCY 13 HG   polymer 1 1 222 ? ? ? 
PRD_002512 H87  H87  H 0 1 N N N 1.449   -16.256 19.920 -17.769 0.988  -0.802 DTY 14 H    polymer 1 1 223 ? ? ? 
PRD_002512 H88  H88  H 0 1 N N N 3.261   -14.077 20.811 -18.734 1.656  1.872  DTY 14 HA   polymer 1 1 224 ? ? ? 
PRD_002512 H89  H89  H 0 1 N N N 1.679   -13.694 22.678 -20.195 -0.386 1.966  DTY 14 HB2  polymer 1 1 225 ? ? ? 
PRD_002512 H90  H90  H 0 1 N N N 0.668   -15.051 22.074 -19.331 -1.027 0.548  DTY 14 HB3  polymer 1 1 226 ? ? ? 
PRD_002512 H91  H91  H 0 1 N N N 1.169   -17.241 22.848 -19.085 -0.197 4.115  DTY 14 HD1  polymer 1 1 227 ? ? ? 
PRD_002512 H92  H92  H 0 1 N N N 4.230   -14.264 22.955 -17.022 -1.742 0.717  DTY 14 HD2  polymer 1 1 228 ? ? ? 
PRD_002512 H93  H93  H 0 1 N N N 2.698   -18.834 23.961 -17.308 -1.053 5.588  DTY 14 HE1  polymer 1 1 229 ? ? ? 
PRD_002512 H94  H94  H 0 1 N N N 5.733   -15.836 24.067 -15.241 -2.602 2.183  DTY 14 HE2  polymer 1 1 230 ? ? ? 
PRD_002512 H95  H95  H 0 1 N N N 5.990   -17.792 24.864 -15.328 -3.252 5.106  DTY 14 HH   polymer 1 1 231 ? ? ? 
PRD_002512 H96  H96  H 0 1 N N N 1.102   -14.273 18.313 -21.397 1.503  1.689  DSG 15 H    polymer 1 1 232 ? ? ? 
PRD_002512 H97  H97  H 0 1 N N N 0.155   -11.505 18.945 -22.063 2.908  -0.785 DSG 15 HA   polymer 1 1 233 ? ? ? 
PRD_002512 H98  H98  H 0 1 N N N -1.882  -12.076 17.528 -24.336 3.076  0.272  DSG 15 HB2  polymer 1 1 234 ? ? ? 
PRD_002512 H99  H99  H 0 1 N N N -1.367  -13.792 17.659 -23.730 2.118  1.645  DSG 15 HB3  polymer 1 1 235 ? ? ? 
PRD_002512 H100 H100 H 0 0 N N N -2.512  -14.227 20.945 -24.454 4.415  2.691  DSG 15 HD21 polymer 1 1 236 ? ? ? 
PRD_002512 H101 H101 H 0 0 N N N -1.725  -14.902 19.558 -23.213 5.541  2.813  DSG 15 HD22 polymer 1 1 237 ? ? ? 
PRD_002512 H102 H102 H 0 1 N N N 1.864   -13.443 16.769 -24.457 2.068  -1.693 DIL 16 H    polymer 1 1 238 ? ? ? 
PRD_002512 H103 H103 H 0 1 N N N 1.872   -11.266 14.748 -23.893 -0.667 -2.550 DIL 16 HA   polymer 1 1 239 ? ? ? 
PRD_002512 H104 H104 H 0 1 N N N 0.522   -13.660 14.512 -25.840 -0.328 -4.047 DIL 16 HB   polymer 1 1 240 ? ? ? 
PRD_002512 H105 H105 H 0 0 N N N 1.481   -11.738 12.409 -27.162 1.042  -2.405 DIL 16 HG12 polymer 1 1 241 ? ? ? 
PRD_002512 H106 H106 H 0 0 N N N 0.376   -13.109 12.056 -26.052 2.402  -2.702 DIL 16 HG13 polymer 1 1 242 ? ? ? 
PRD_002512 H107 H107 H 0 0 N N N 1.662   -14.987 12.806 -24.912 1.567  -5.349 DIL 16 HG21 polymer 1 1 243 ? ? ? 
PRD_002512 H108 H108 H 0 0 N N N 3.140   -14.003 13.079 -23.957 2.071  -3.934 DIL 16 HG22 polymer 1 1 244 ? ? ? 
PRD_002512 H109 H109 H 0 0 N N N 2.458   -14.990 14.416 -23.612 0.518  -4.733 DIL 16 HG23 polymer 1 1 245 ? ? ? 
PRD_002512 H110 H110 H 0 0 N N N -0.831  -11.051 12.404 -26.647 2.361  -5.109 DIL 16 HD11 polymer 1 1 246 ? ? ? 
PRD_002512 H111 H111 H 0 0 N N N -1.200  -12.258 13.681 -27.756 1.001  -4.812 DIL 16 HD12 polymer 1 1 247 ? ? ? 
PRD_002512 H112 H112 H 0 0 N N N -0.096  -10.887 14.035 -28.093 2.596  -4.098 DIL 16 HD13 polymer 1 1 248 ? ? ? 
PRD_002512 H113 H113 H 0 1 N N N 5.343   -12.155 14.043 -25.678 -2.393 -2.369 NH2 17 HN1  polymer 1 1 249 ? ? ? 
PRD_002512 H114 H114 H 0 1 N N N 3.887   -11.735 13.204 -26.761 -2.318 -1.087 NH2 17 HN2  polymer 1 1 250 ? ? ? 
# 
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_002512 C1  O1   DOUB N N 1   
PRD_002512 C1  C2   SING N N 2   
PRD_002512 C2  H1   SING N N 3   
PRD_002512 C2  H2   SING N N 4   
PRD_002512 C2  H3   SING N N 5   
PRD_002512 N1  C3   SING N N 6   
PRD_002512 N1  C6   SING N N 7   
PRD_002512 C3  C4   SING N N 8   
PRD_002512 C3  C7   SING N N 9   
PRD_002512 C3  H4   SING N N 10  
PRD_002512 C4  C5   SING N N 11  
PRD_002512 C4  H5   SING N N 12  
PRD_002512 C4  H6   SING N N 13  
PRD_002512 C5  C6   SING N N 14  
PRD_002512 C5  H7   SING N N 15  
PRD_002512 C5  H8   SING N N 16  
PRD_002512 C6  H9   SING N N 17  
PRD_002512 C6  H10  SING N N 18  
PRD_002512 C7  O2   DOUB N N 19  
PRD_002512 N2  C8   SING N N 20  
PRD_002512 N2  H11  SING N N 21  
PRD_002512 C8  C9   SING N N 22  
PRD_002512 C8  C18  SING N N 23  
PRD_002512 C8  H12  SING N N 24  
PRD_002512 C9  C10  SING N N 25  
PRD_002512 C9  H13  SING N N 26  
PRD_002512 C9  H14  SING N N 27  
PRD_002512 C10 C11  DOUB Y N 28  
PRD_002512 C10 C17  SING Y N 29  
PRD_002512 C11 N3   SING Y N 30  
PRD_002512 C11 H15  SING N N 31  
PRD_002512 N3  C12  SING Y N 32  
PRD_002512 N3  H16  SING N N 33  
PRD_002512 C12 C13  DOUB Y N 34  
PRD_002512 C12 C17  SING Y N 35  
PRD_002512 C13 C14  SING Y N 36  
PRD_002512 C13 H17  SING N N 37  
PRD_002512 C14 C15  DOUB Y N 38  
PRD_002512 C14 H18  SING N N 39  
PRD_002512 C15 C16  SING Y N 40  
PRD_002512 C15 H19  SING N N 41  
PRD_002512 C16 C17  DOUB Y N 42  
PRD_002512 C16 H20  SING N N 43  
PRD_002512 C18 O3   DOUB N N 44  
PRD_002512 N4  C19  SING N N 45  
PRD_002512 N4  H21  SING N N 46  
PRD_002512 C19 C20  SING N N 47  
PRD_002512 C19 C21  SING N N 48  
PRD_002512 C19 H22  SING N N 49  
PRD_002512 C20 O4   DOUB N N 50  
PRD_002512 C21 C22  SING N N 51  
PRD_002512 C21 H23  SING N N 52  
PRD_002512 C21 H24  SING N N 53  
PRD_002512 C22 C23  SING N N 54  
PRD_002512 C22 H25  SING N N 55  
PRD_002512 C22 H26  SING N N 56  
PRD_002512 C23 O5   DOUB N N 57  
PRD_002512 C23 O6   SING N N 58  
PRD_002512 O6  H27  SING N N 59  
PRD_002512 N5  C24  SING N N 60  
PRD_002512 N5  H28  SING N N 61  
PRD_002512 C24 C25  SING N N 62  
PRD_002512 C24 C26  SING N N 63  
PRD_002512 C24 H29  SING N N 64  
PRD_002512 C25 O7   DOUB N N 65  
PRD_002512 C26 C27  SING N N 66  
PRD_002512 C26 H30  SING N N 67  
PRD_002512 C26 H31  SING N N 68  
PRD_002512 C27 O8   DOUB N N 69  
PRD_002512 C27 O9   SING N N 70  
PRD_002512 O9  H32  SING N N 71  
PRD_002512 N6  C28  SING N N 72  
PRD_002512 N6  H33  SING N N 73  
PRD_002512 C28 C29  SING N N 74  
PRD_002512 C28 C30  SING N N 75  
PRD_002512 C28 H34  SING N N 76  
PRD_002512 C29 O10  DOUB N N 77  
PRD_002512 C30 S1   SING N N 78  
PRD_002512 C30 H35  SING N N 79  
PRD_002512 C30 H36  SING N N 80  
PRD_002512 S1  H37  SING N N 81  
PRD_002512 N7  C31  SING N N 82  
PRD_002512 N7  H38  SING N N 83  
PRD_002512 C31 C32  SING N N 84  
PRD_002512 C31 C33  SING N N 85  
PRD_002512 C31 H39  SING N N 86  
PRD_002512 C32 H40  SING N N 87  
PRD_002512 C32 H41  SING N N 88  
PRD_002512 C32 H42  SING N N 89  
PRD_002512 C33 O11  DOUB N N 90  
PRD_002512 N8  C34  SING N N 91  
PRD_002512 N8  H43  SING N N 92  
PRD_002512 C34 C35  SING N N 93  
PRD_002512 C34 C44  SING N N 94  
PRD_002512 C34 H44  SING N N 95  
PRD_002512 C35 C36  SING N N 96  
PRD_002512 C35 H45  SING N N 97  
PRD_002512 C35 H46  SING N N 98  
PRD_002512 C36 C37  DOUB Y N 99  
PRD_002512 C36 C43  SING Y N 100 
PRD_002512 C37 N9   SING Y N 101 
PRD_002512 C37 H47  SING N N 102 
PRD_002512 N9  C38  SING Y N 103 
PRD_002512 N9  H48  SING N N 104 
PRD_002512 C38 C39  DOUB Y N 105 
PRD_002512 C38 C43  SING Y N 106 
PRD_002512 C39 C40  SING Y N 107 
PRD_002512 C39 H49  SING N N 108 
PRD_002512 C40 C41  DOUB Y N 109 
PRD_002512 C40 H50  SING N N 110 
PRD_002512 C41 C42  SING Y N 111 
PRD_002512 C41 H51  SING N N 112 
PRD_002512 C42 C43  DOUB Y N 113 
PRD_002512 C42 H52  SING N N 114 
PRD_002512 C44 O12  DOUB N N 115 
PRD_002512 N10 C45  SING N N 116 
PRD_002512 N10 H53  SING N N 117 
PRD_002512 C45 C46  SING N N 118 
PRD_002512 C45 C47  SING N N 119 
PRD_002512 C45 H54  SING N N 120 
PRD_002512 C46 O13  DOUB N N 121 
PRD_002512 C47 C48  SING N N 122 
PRD_002512 C47 H55  SING N N 123 
PRD_002512 C47 H56  SING N N 124 
PRD_002512 C48 C49  DOUB Y N 125 
PRD_002512 C48 C50  SING Y N 126 
PRD_002512 C49 C51  SING Y N 127 
PRD_002512 C49 H57  SING N N 128 
PRD_002512 C50 C52  DOUB Y N 129 
PRD_002512 C50 H58  SING N N 130 
PRD_002512 C51 C53  DOUB Y N 131 
PRD_002512 C51 H59  SING N N 132 
PRD_002512 C52 C53  SING Y N 133 
PRD_002512 C52 H60  SING N N 134 
PRD_002512 C53 H61  SING N N 135 
PRD_002512 N11 C54  SING N N 136 
PRD_002512 N11 H62  SING N N 137 
PRD_002512 C54 C55  SING N N 138 
PRD_002512 C54 C56  SING N N 139 
PRD_002512 C54 H63  SING N N 140 
PRD_002512 C55 H64  SING N N 141 
PRD_002512 C55 H65  SING N N 142 
PRD_002512 C55 H66  SING N N 143 
PRD_002512 C56 O14  DOUB N N 144 
PRD_002512 N12 C57  SING N N 145 
PRD_002512 N12 H67  SING N N 146 
PRD_002512 C57 C58  SING N N 147 
PRD_002512 C57 C67  SING N N 148 
PRD_002512 C57 H68  SING N N 149 
PRD_002512 C58 C59  SING N N 150 
PRD_002512 C58 H69  SING N N 151 
PRD_002512 C58 H70  SING N N 152 
PRD_002512 C59 C60  DOUB Y N 153 
PRD_002512 C59 C66  SING Y N 154 
PRD_002512 C60 N13  SING Y N 155 
PRD_002512 C60 H71  SING N N 156 
PRD_002512 N13 C61  SING Y N 157 
PRD_002512 N13 H72  SING N N 158 
PRD_002512 C61 C62  DOUB Y N 159 
PRD_002512 C61 C66  SING Y N 160 
PRD_002512 C62 C63  SING Y N 161 
PRD_002512 C62 H73  SING N N 162 
PRD_002512 C63 C64  DOUB Y N 163 
PRD_002512 C63 H74  SING N N 164 
PRD_002512 C64 C65  SING Y N 165 
PRD_002512 C64 H75  SING N N 166 
PRD_002512 C65 C66  DOUB Y N 167 
PRD_002512 C65 H76  SING N N 168 
PRD_002512 C67 O15  DOUB N N 169 
PRD_002512 N14 C68  SING N N 170 
PRD_002512 N14 H77  SING N N 171 
PRD_002512 C68 C69  SING N N 172 
PRD_002512 C68 C70  SING N N 173 
PRD_002512 C68 H78  SING N N 174 
PRD_002512 C69 H79  SING N N 175 
PRD_002512 C69 H80  SING N N 176 
PRD_002512 C69 H81  SING N N 177 
PRD_002512 C70 O16  DOUB N N 178 
PRD_002512 N15 C71  SING N N 179 
PRD_002512 N15 H82  SING N N 180 
PRD_002512 C71 C72  SING N N 181 
PRD_002512 C71 C73  SING N N 182 
PRD_002512 C71 H83  SING N N 183 
PRD_002512 C72 O17  DOUB N N 184 
PRD_002512 C73 S2   SING N N 185 
PRD_002512 C73 H84  SING N N 186 
PRD_002512 C73 H85  SING N N 187 
PRD_002512 S2  H86  SING N N 188 
PRD_002512 N16 C74  SING N N 189 
PRD_002512 N16 H87  SING N N 190 
PRD_002512 C74 C75  SING N N 191 
PRD_002512 C74 C76  SING N N 192 
PRD_002512 C74 H88  SING N N 193 
PRD_002512 C75 O18  DOUB N N 194 
PRD_002512 C76 C77  SING N N 195 
PRD_002512 C76 H89  SING N N 196 
PRD_002512 C76 H90  SING N N 197 
PRD_002512 C77 C78  DOUB Y N 198 
PRD_002512 C77 C79  SING Y N 199 
PRD_002512 C78 C80  SING Y N 200 
PRD_002512 C78 H91  SING N N 201 
PRD_002512 C79 C81  DOUB Y N 202 
PRD_002512 C79 H92  SING N N 203 
PRD_002512 C80 C82  DOUB Y N 204 
PRD_002512 C80 H93  SING N N 205 
PRD_002512 C81 C82  SING Y N 206 
PRD_002512 C81 H94  SING N N 207 
PRD_002512 C82 O19  SING N N 208 
PRD_002512 O19 H95  SING N N 209 
PRD_002512 N17 C83  SING N N 210 
PRD_002512 N17 H96  SING N N 211 
PRD_002512 C83 C84  SING N N 212 
PRD_002512 C83 C85  SING N N 213 
PRD_002512 C83 H97  SING N N 214 
PRD_002512 C84 O20  DOUB N N 215 
PRD_002512 C85 C86  SING N N 216 
PRD_002512 C85 H98  SING N N 217 
PRD_002512 C85 H99  SING N N 218 
PRD_002512 C86 O21  DOUB N N 219 
PRD_002512 C86 N18  SING N N 220 
PRD_002512 N18 H100 SING N N 221 
PRD_002512 N18 H101 SING N N 222 
PRD_002512 N19 C87  SING N N 223 
PRD_002512 N19 H102 SING N N 224 
PRD_002512 C87 C88  SING N N 225 
PRD_002512 C87 C89  SING N N 226 
PRD_002512 C87 H103 SING N N 227 
PRD_002512 C88 O22  DOUB N N 228 
PRD_002512 C89 C90  SING N N 229 
PRD_002512 C89 C91  SING N N 230 
PRD_002512 C89 H104 SING N N 231 
PRD_002512 C90 C92  SING N N 232 
PRD_002512 C90 H105 SING N N 233 
PRD_002512 C90 H106 SING N N 234 
PRD_002512 C91 H107 SING N N 235 
PRD_002512 C91 H108 SING N N 236 
PRD_002512 C91 H109 SING N N 237 
PRD_002512 C92 H110 SING N N 238 
PRD_002512 C92 H111 SING N N 239 
PRD_002512 C92 H112 SING N N 240 
PRD_002512 N20 H113 SING N N 241 
PRD_002512 N20 H114 SING N N 242 
PRD_002512 C1  N1   SING N N 243 
PRD_002512 C7  N2   SING N N 244 
PRD_002512 C18 N4   SING N N 245 
PRD_002512 C20 N5   SING N N 246 
PRD_002512 C25 N6   SING N N 247 
PRD_002512 C29 N7   SING N N 248 
PRD_002512 C33 N8   SING N N 249 
PRD_002512 C44 N10  SING N N 250 
PRD_002512 C46 N11  SING N N 251 
PRD_002512 C56 N12  SING N N 252 
PRD_002512 C67 N14  SING N N 253 
PRD_002512 C70 N15  SING N N 254 
PRD_002512 C72 N16  SING N N 255 
PRD_002512 C75 N17  SING N N 256 
PRD_002512 C84 N19  SING N N 257 
PRD_002512 C88 N20  SING N N 258 
# 
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_002512 SMILES           ACDLabs              12.01 "CC(NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)CC" 
PRD_002512 InChI            InChI                1.06  
"InChI=1S/C92H114N20O22S2/c1-7-46(2)77(78(94)120)111-89(131)69(39-74(93)115)106-85(127)65(35-52-27-29-56(114)30-28-52)105-91(133)72(45-136)109-81(123)49(5)99-84(126)66(36-53-41-95-60-23-14-11-20-57(53)60)102-79(121)47(3)98-83(125)64(34-51-18-9-8-10-19-51)104-87(129)67(37-54-42-96-61-24-15-12-21-58(54)61)103-80(122)48(4)100-90(132)71(44-135)110-88(130)70(40-76(118)119)107-82(124)63(31-32-75(116)117)101-86(128)68(38-55-43-97-62-25-16-13-22-59(55)62)108-92(134)73-26-17-33-112(73)50(6)113/h8-16,18-25,27-30,41-43,46-49,63-73,77,95-97,114,135-136H,7,17,26,31-40,44-45H2,1-6H3,(H2,93,115)(H2,94,120)(H,98,125)(H,99,126)(H,100,132)(H,101,128)(H,102,121)(H,103,122)(H,104,129)(H,105,133)(H,106,127)(H,107,124)(H,108,134)(H,109,123)(H,110,130)(H,111,131)(H,116,117)(H,118,119)/t46-,47-,48-,49-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-/m1/s1" 
PRD_002512 InChIKey         InChI                1.06  QIFWSNYFSILGOB-JPCDXEEGSA-N 
PRD_002512 SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc7c[nH]c8ccccc78)NC(=O)[C@H]9CCCN9C(C)=O)C(N)=O" 
PRD_002512 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CS)NC(=O)[CH](C)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](C)NC(=O)[CH](CS)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc7c[nH]c8ccccc78)NC(=O)[CH]9CCCN9C(C)=O)C(N)=O" 
PRD_002512 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C)[C@H](C(=O)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H]9CCCN9C(=O)C" 
PRD_002512 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C9CCCN9C(=O)C" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002512 "SYSTEMATIC NAME" ACDLabs              12.01 1-acetyl-D-prolyl-D-tryptophyl-D-alpha-glutamyl-D-alpha-aspartyl-D-cysteinyl-D-alanyl-D-tryptophyl-D-phenylalanyl-D-alanyl-D-tryptophyl-D-alanyl-D-cysteinyl-D-tyrosyl-D-asparaginyl-D-isoleucinamide 
PRD_002512 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
"(4~{R})-5-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R})-1-[[(2~{R})-4-azanyl-1-[[(2~{R},3~{R})-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid" 
# 
