data_PRDCC_000999
# 
_chem_comp.id                                    PRD_000999 
_chem_comp.name                                  "ALPHA-BETA-FOLDAMER 2C" 
_chem_comp.formula                               "C110 H166 N28 O28" 
_chem_comp.formula_weight                        2328.666 
_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_000999 N1   N1   N 0 1 N N N -50.388 -14.943 35.747 25.443  -4.962  -1.074 ILE 1  N    polymer 1 1 1   ? ? ? 
PRD_000999 C1   C1   C 0 1 N N S -49.143 -14.736 36.484 24.396  -4.194  -0.387 ILE 1  CA   polymer 1 1 2   ? ? ? 
PRD_000999 C2   C2   C 0 1 N N N -48.044 -13.960 35.726 23.309  -5.129  0.076  ILE 1  C    polymer 1 1 3   ? ? ? 
PRD_000999 O1   O1   O 0 1 N N N -48.117 -13.742 34.509 23.194  -6.224  -0.432 ILE 1  O    polymer 1 1 4   ? ? ? 
PRD_000999 C3   C3   C 0 1 N N S -48.559 -16.082 37.012 23.806  -3.162  -1.350 ILE 1  CB   polymer 1 1 5   ? ? ? 
PRD_000999 C4   C4   C 0 1 N N N -47.828 -15.882 38.327 24.910  -2.212  -1.820 ILE 1  CG1  polymer 1 1 6   ? ? ? 
PRD_000999 C5   C5   C 0 1 N N N -47.571 -16.688 36.059 22.716  -2.362  -0.634 ILE 1  CG2  polymer 1 1 7   ? ? ? 
PRD_000999 C6   C6   C 0 1 N N N -47.170 -17.120 38.803 24.347  -1.259  -2.876 ILE 1  CD1  polymer 1 1 8   ? ? ? 
PRD_000999 N2   N2   N 0 1 N N N -47.042 -13.536 36.495 22.465  -4.748  1.055  HT7 2  N    polymer 1 1 9   ? ? ? 
PRD_000999 C7   C7   C 0 1 N N S -46.443 -12.455 35.733 21.408  -5.657  1.506  HT7 2  CB   polymer 1 1 10  ? ? ? 
PRD_000999 C8   C8   C 0 1 N N N -46.745 -11.102 36.403 21.971  -6.610  2.562  HT7 2  CG   polymer 1 1 11  ? ? ? 
PRD_000999 C9   C9   C 0 1 Y N N -48.112 -10.540 36.125 23.017  -7.495  1.935  HT7 2  CD   polymer 1 1 12  ? ? ? 
PRD_000999 C10  C10  C 0 1 Y N N -49.296 -10.700 36.926 24.434  -7.173  1.751  HT7 2  CE2  polymer 1 1 13  ? ? ? 
PRD_000999 C11  C11  C 0 1 Y N N -49.579 -11.367 38.129 25.225  -6.063  2.056  HT7 2  CZ3  polymer 1 1 14  ? ? ? 
PRD_000999 C12  C12  C 0 1 Y N N -50.864 -11.325 38.643 26.555  -6.073  1.747  HT7 2  CH3  polymer 1 1 15  ? ? ? 
PRD_000999 C13  C13  C 0 1 Y N N -51.882 -10.629 37.977 27.128  -7.178  1.132  HT7 2  CT2  polymer 1 1 16  ? ? ? 
PRD_000999 C14  C14  C 0 1 Y N N -51.649 -9.962  36.799 26.367  -8.283  0.821  HT7 2  CH2  polymer 1 1 17  ? ? ? 
PRD_000999 C15  C15  C 0 1 Y N N -50.339 -10.003 36.276 25.009  -8.295  1.127  HT7 2  CZ2  polymer 1 1 18  ? ? ? 
PRD_000999 N3   N3   N 0 1 Y N N -49.818 -9.447  35.137 24.006  -9.221  0.951  HT7 2  NZ1  polymer 1 1 19  ? ? ? 
PRD_000999 C16  C16  C 0 1 Y N N -48.481 -9.768  35.056 22.828  -8.730  1.443  HT7 2  CE1  polymer 1 1 20  ? ? ? 
PRD_000999 C17  C17  C 0 1 N N N -44.934 -12.646 35.657 20.260  -4.845  2.110  HT7 2  CA   polymer 1 1 21  ? ? ? 
PRD_000999 C18  C18  C 0 1 N N N -44.451 -13.805 34.811 19.627  -3.996  1.039  HT7 2  C    polymer 1 1 22  ? ? ? 
PRD_000999 O2   O2   O 0 1 N N N -44.116 -13.636 33.640 20.051  -4.036  -0.097 HT7 2  O    polymer 1 1 23  ? ? ? 
PRD_000999 N4   N4   N 0 1 N N N -44.383 -14.991 35.402 18.588  -3.192  1.342  ILE 3  N    polymer 1 1 24  ? ? ? 
PRD_000999 C19  C19  C 0 1 N N S -43.778 -16.136 34.722 17.972  -2.367  0.300  ILE 3  CA   polymer 1 1 25  ? ? ? 
PRD_000999 C20  C20  C 0 1 N N N -44.469 -16.505 33.413 17.310  -1.170  0.933  ILE 3  C    polymer 1 1 26  ? ? ? 
PRD_000999 O3   O3   O 0 1 N N N -43.805 -16.700 32.396 17.349  -1.021  2.136  ILE 3  O    polymer 1 1 27  ? ? ? 
PRD_000999 C21  C21  C 0 1 N N S -43.702 -17.353 35.640 16.924  -3.192  -0.451 ILE 3  CB   polymer 1 1 28  ? ? ? 
PRD_000999 C22  C22  C 0 1 N N N -42.721 -17.074 36.780 15.848  -3.663  0.530  ILE 3  CG1  polymer 1 1 29  ? ? ? 
PRD_000999 C23  C23  C 0 1 N N N -43.272 -18.585 34.869 17.597  -4.406  -1.093 ILE 3  CG2  polymer 1 1 30  ? ? ? 
PRD_000999 C24  C24  C 0 1 N N N -42.899 -17.997 37.973 14.737  -4.381  -0.239 ILE 3  CD1  polymer 1 1 31  ? ? ? 
PRD_000999 N5   N5   N 0 1 N N N -45.797 -16.563 33.433 16.675  -0.266  0.163  ALA 4  N    polymer 1 1 32  ? ? ? 
PRD_000999 C25  C25  C 0 1 N N S -46.559 -17.048 32.287 16.031  0.898   0.778  ALA 4  CA   polymer 1 1 33  ? ? ? 
PRD_000999 C26  C26  C 0 1 N N N -46.489 -16.114 31.094 14.925  1.393   -0.118 ALA 4  C    polymer 1 1 34  ? ? ? 
PRD_000999 O4   O4   O 0 1 N N N -46.406 -16.568 29.947 14.698  0.830   -1.168 ALA 4  O    polymer 1 1 35  ? ? ? 
PRD_000999 C27  C27  C 0 1 N N N -48.007 -17.291 32.675 17.065  2.008   0.974  ALA 4  CB   polymer 1 1 36  ? ? ? 
PRD_000999 N6   N6   N 0 1 N N N -46.541 -14.812 31.363 14.190  2.462   0.247  GLN 5  N    polymer 1 1 37  ? ? ? 
PRD_000999 C28  C28  C 0 1 N N S -46.527 -13.804 30.304 13.115  2.944   -0.625 GLN 5  CA   polymer 1 1 38  ? ? ? 
PRD_000999 C29  C29  C 0 1 N N N -45.108 -13.542 29.825 12.870  4.406   -0.358 GLN 5  C    polymer 1 1 39  ? ? ? 
PRD_000999 O5   O5   O 0 1 N N N -44.894 -13.156 28.678 13.527  4.989   0.478  GLN 5  O    polymer 1 1 40  ? ? ? 
PRD_000999 C30  C30  C 0 1 N N N -47.219 -12.535 30.771 11.837  2.152   -0.343 GLN 5  CB   polymer 1 1 41  ? ? ? 
PRD_000999 C31  C31  C 0 1 N N N -48.602 -12.825 31.334 12.048  0.687   -0.732 GLN 5  CG   polymer 1 1 42  ? ? ? 
PRD_000999 C32  C32  C 0 1 N N N -49.444 -11.583 31.494 10.788  -0.093  -0.454 GLN 5  CD   polymer 1 1 43  ? ? ? 
PRD_000999 O6   O6   O 0 1 N N N -48.929 -10.491 31.763 9.818   0.468   0.010  GLN 5  OE1  polymer 1 1 44  ? ? ? 
PRD_000999 N7   N7   N 0 1 N N N -50.747 -11.736 31.312 10.741  -1.413  -0.720 GLN 5  NE2  polymer 1 1 45  ? ? ? 
PRD_000999 N8   N8   N 0 1 N N N -44.153 -13.767 30.727 11.919  5.067   -1.048 B3E 6  N    polymer 1 1 46  ? ? ? 
PRD_000999 C33  C33  C 0 1 N N S -42.876 -13.198 30.270 11.680  6.489   -0.789 B3E 6  CA   polymer 1 1 47  ? ? ? 
PRD_000999 C34  C34  C 0 1 N N N -42.260 -12.171 31.229 12.656  7.329   -1.615 B3E 6  CG   polymer 1 1 48  ? ? ? 
PRD_000999 C35  C35  C 0 1 N N N -42.343 -10.715 30.835 14.086  7.065   -1.138 B3E 6  CD   polymer 1 1 49  ? ? ? 
PRD_000999 C36  C36  C 0 1 N N N -41.637 -10.341 29.541 15.047  7.892   -1.952 B3E 6  CE   polymer 1 1 50  ? ? ? 
PRD_000999 O7   O7   O 0 1 N N N -40.376 -10.280 29.459 14.631  8.618   -2.824 B3E 6  OF2  polymer 1 1 51  ? ? ? 
PRD_000999 O8   O8   O 0 1 N N N -42.380 -10.070 28.579 16.365  7.823   -1.709 B3E 6  OF1  polymer 1 1 52  ? ? ? 
PRD_000999 C37  C37  C 0 1 N N N -41.832 -14.293 30.137 10.244  6.844   -1.179 B3E 6  CB   polymer 1 1 53  ? ? ? 
PRD_000999 C38  C38  C 0 1 N N N -42.183 -15.377 29.116 9.283   6.108   -0.282 B3E 6  C    polymer 1 1 54  ? ? ? 
PRD_000999 O9   O9   O 0 1 N N N -41.934 -15.200 27.922 9.704   5.372   0.585  B3E 6  O    polymer 1 1 55  ? ? ? 
PRD_000999 N9   N9   N 0 1 N N N -42.756 -16.480 29.597 7.954   6.268   -0.442 LEU 7  N    polymer 1 1 56  ? ? ? 
PRD_000999 C39  C39  C 0 1 N N S -42.972 -17.679 28.791 7.018   5.471   0.355  LEU 7  CA   polymer 1 1 57  ? ? ? 
PRD_000999 C40  C40  C 0 1 N N N -43.759 -17.414 27.538 5.740   5.274   -0.419 LEU 7  C    polymer 1 1 58  ? ? ? 
PRD_000999 O10  O10  O 0 1 N N N -43.468 -18.010 26.515 5.513   5.953   -1.398 LEU 7  O    polymer 1 1 59  ? ? ? 
PRD_000999 C41  C41  C 0 1 N N N -43.683 -18.771 29.589 6.715   6.200   1.665  LEU 7  CB   polymer 1 1 60  ? ? ? 
PRD_000999 C42  C42  C 0 1 N N N -42.863 -19.426 30.692 5.840   5.312   2.552  LEU 7  CG   polymer 1 1 61  ? ? ? 
PRD_000999 C43  C43  C 0 1 N N N -43.759 -20.317 31.507 6.644   4.091   3.002  LEU 7  CD1  polymer 1 1 62  ? ? ? 
PRD_000999 C44  C44  C 0 1 N N N -41.699 -20.206 30.101 5.388   6.106   3.780  LEU 7  CD2  polymer 1 1 63  ? ? ? 
PRD_000999 N10  N10  N 0 1 N N N -44.744 -16.523 27.597 4.849   4.344   -0.022 ARG 8  N    polymer 1 1 64  ? ? ? 
PRD_000999 C45  C45  C 0 1 N N S -45.598 -16.338 26.426 3.663   4.071   -0.838 ARG 8  CA   polymer 1 1 65  ? ? ? 
PRD_000999 C46  C46  C 0 1 N N N -44.996 -15.422 25.361 2.571   3.510   0.036  ARG 8  C    polymer 1 1 66  ? ? ? 
PRD_000999 O11  O11  O 0 1 N N N -44.934 -15.760 24.181 2.764   3.353   1.223  ARG 8  O    polymer 1 1 67  ? ? ? 
PRD_000999 C47  C47  C 0 1 N N N -46.989 -15.851 26.809 4.015   3.058   -1.928 ARG 8  CB   polymer 1 1 68  ? ? ? 
PRD_000999 C48  C48  C 0 1 N N N -47.949 -15.903 25.639 5.033   3.675   -2.889 ARG 8  CG   polymer 1 1 69  ? ? ? 
PRD_000999 C49  C49  C 0 1 N N N -48.914 -14.733 25.679 5.386   2.661   -3.979 ARG 8  CD   polymer 1 1 70  ? ? ? 
PRD_000999 N11  N11  N 0 1 N N N -49.733 -14.678 26.889 6.361   3.252   -4.899 ARG 8  NE   polymer 1 1 71  ? ? ? 
PRD_000999 C50  C50  C 0 1 N N N -50.119 -13.546 27.480 6.827   2.527   -5.961 ARG 8  CZ   polymer 1 1 72  ? ? ? 
PRD_000999 N12  N12  N 0 1 N N N -49.756 -12.368 26.994 6.394   1.283   -6.159 ARG 8  NH1  polymer 1 1 73  ? ? ? 
PRD_000999 N13  N13  N 1 1 N N N -50.864 -13.588 28.573 7.713   3.064   -6.797 ARG 8  NH2  polymer 1 1 74  ? ? ? 
PRD_000999 N14  N14  N 0 1 N N N -44.539 -14.263 25.795 1.379   3.183   -0.501 ARG 9  N    polymer 1 1 75  ? ? ? 
PRD_000999 C51  C51  C 0 1 N N S -44.084 -13.237 24.884 0.317   2.637   0.348  ARG 9  CA   polymer 1 1 76  ? ? ? 
PRD_000999 C52  C52  C 0 1 N N N -42.668 -13.537 24.400 -0.622  1.810   -0.491 ARG 9  C    polymer 1 1 77  ? ? ? 
PRD_000999 O12  O12  O 0 1 N N N -42.302 -13.248 23.259 -0.424  1.688   -1.681 ARG 9  O    polymer 1 1 78  ? ? ? 
PRD_000999 C53  C53  C 0 1 N N N -44.123 -11.908 25.633 -0.457  3.786   0.998  ARG 9  CB   polymer 1 1 79  ? ? ? 
PRD_000999 C54  C54  C 0 1 N N N -43.636 -10.706 24.880 0.468   4.551   1.947  ARG 9  CG   polymer 1 1 80  ? ? ? 
PRD_000999 C55  C55  C 0 1 N N N -43.409 -9.526  25.835 -0.306  5.700   2.597  ARG 9  CD   polymer 1 1 81  ? ? ? 
PRD_000999 N15  N15  N 0 1 N N N -42.274 -8.736  25.376 0.579   6.433   3.506  ARG 9  NE   polymer 1 1 82  ? ? ? 
PRD_000999 C56  C56  C 0 1 N N N -41.060 -8.760  25.910 0.104   7.509   4.204  ARG 9  CZ   polymer 1 1 83  ? ? ? 
PRD_000999 N16  N16  N 0 1 N N N -40.802 -9.502  26.958 -1.164  7.890   4.058  ARG 9  NH1  polymer 1 1 84  ? ? ? 
PRD_000999 N17  N17  N 1 1 N N N -40.097 -8.021  25.402 0.909   8.175   5.030  ARG 9  NH2  polymer 1 1 85  ? ? ? 
PRD_000999 C57  C57  C 0 1 N N N -40.852 -16.700 24.004 -4.550  1.698   -0.310 BIL 10 C    polymer 1 1 86  ? ? ? 
PRD_000999 O13  O13  O 0 1 N N N -40.352 -16.671 22.881 -3.904  2.581   -0.833 BIL 10 O    polymer 1 1 87  ? ? ? 
PRD_000999 C58  C58  C 0 1 N N N -40.201 -15.953 25.162 -3.953  0.324   -0.142 BIL 10 CA   polymer 1 1 88  ? ? ? 
PRD_000999 C59  C59  C 0 1 N N R -40.506 -14.460 25.013 -2.532  0.313   -0.711 BIL 10 CB   polymer 1 1 89  ? ? ? 
PRD_000999 N18  N18  N 0 1 N N N -41.889 -14.149 25.282 -1.682  1.206   0.081  BIL 10 N    polymer 1 1 90  ? ? ? 
PRD_000999 C60  C60  C 0 1 N N S -39.774 -13.464 25.938 -1.971  -1.109  -0.654 BIL 10 CG   polymer 1 1 91  ? ? ? 
PRD_000999 C61  C61  C 0 1 N N N -39.227 -13.906 27.307 -2.037  -1.626  0.784  BIL 10 CD2  polymer 1 1 92  ? ? ? 
PRD_000999 C62  C62  C 0 1 N N N -38.708 -12.728 25.171 -2.799  -2.020  -1.562 BIL 10 CD1  polymer 1 1 93  ? ? ? 
PRD_000999 C63  C63  C 0 1 N N N -39.236 -11.338 24.954 -2.655  -1.560  -3.014 BIL 10 CE1  polymer 1 1 94  ? ? ? 
PRD_000999 N19  N19  N 0 1 N N N -41.964 -17.380 24.272 -5.803  1.945   0.122  GLY 11 N    polymer 1 1 95  ? ? ? 
PRD_000999 C64  C64  C 0 1 N N N -42.654 -18.145 23.242 -6.384  3.280   -0.041 GLY 11 CA   polymer 1 1 96  ? ? ? 
PRD_000999 C65  C65  C 0 1 N N N -42.948 -17.447 21.908 -7.783  3.291   0.519  GLY 11 C    polymer 1 1 97  ? ? ? 
PRD_000999 O14  O14  O 0 1 N N N -42.675 -17.999 20.831 -8.249  2.283   1.007  GLY 11 O    polymer 1 1 98  ? ? ? 
PRD_000999 N20  N20  N 0 1 N N N -43.514 -16.245 21.965 -8.516  4.421   0.478  ASP 12 N    polymer 1 1 99  ? ? ? 
PRD_000999 C66  C66  C 0 1 N N S -43.959 -15.572 20.751 -9.833  4.463   1.120  ASP 12 CA   polymer 1 1 100 ? ? ? 
PRD_000999 C67  C67  C 0 1 N N N -42.808 -15.074 19.903 -10.884 4.013   0.139  ASP 12 C    polymer 1 1 101 ? ? ? 
PRD_000999 O15  O15  O 0 1 N N N -42.954 -14.890 18.700 -10.566 3.689   -0.986 ASP 12 O    polymer 1 1 102 ? ? ? 
PRD_000999 C68  C68  C 0 1 N N N -44.905 -14.416 21.075 -10.134 5.894   1.571  ASP 12 CB   polymer 1 1 103 ? ? ? 
PRD_000999 C69  C69  C 0 1 N N N -46.307 -14.888 21.412 -9.163  6.295   2.651  ASP 12 CG   polymer 1 1 104 ? ? ? 
PRD_000999 O16  O16  O 0 1 N N N -46.626 -16.068 21.150 -8.381  5.486   3.091  ASP 12 OD1  polymer 1 1 105 ? ? ? 
PRD_000999 O17  O17  O 0 1 N N N -47.088 -14.073 21.937 -9.168  7.551   3.125  ASP 12 OD2  polymer 1 1 106 ? ? ? 
PRD_000999 N21  N21  N 0 1 N N N -41.664 -14.866 20.537 -12.179 3.971   0.511  GLU 13 N    polymer 1 1 107 ? ? ? 
PRD_000999 C70  C70  C 0 1 N N S -40.485 -14.350 19.856 -13.202 3.534   -0.443 GLU 13 CA   polymer 1 1 108 ? ? ? 
PRD_000999 C71  C71  C 0 1 N N N -39.794 -15.488 19.136 -14.533 4.127   -0.059 GLU 13 C    polymer 1 1 109 ? ? ? 
PRD_000999 O18  O18  O 0 1 N N N -39.447 -15.375 17.954 -14.619 4.844   0.916  GLU 13 O    polymer 1 1 110 ? ? ? 
PRD_000999 C72  C72  C 0 1 N N N -39.520 -13.722 20.868 -13.298 2.007   -0.422 GLU 13 CB   polymer 1 1 111 ? ? ? 
PRD_000999 C73  C73  C 0 1 N N N -38.126 -13.421 20.328 -11.986 1.406   -0.931 GLU 13 CG   polymer 1 1 112 ? ? ? 
PRD_000999 C74  C74  C 0 1 N N N -37.360 -12.432 21.195 -12.082 -0.098  -0.911 GLU 13 CD   polymer 1 1 113 ? ? ? 
PRD_000999 O19  O19  O 0 1 N N N -37.663 -11.222 21.126 -13.095 -0.634  -0.529 GLU 13 OE1  polymer 1 1 114 ? ? ? 
PRD_000999 O20  O20  O 0 1 N N N -36.448 -12.858 21.943 -11.041 -0.841  -1.318 GLU 13 OE2  polymer 1 1 115 ? ? ? 
PRD_000999 N22  N22  N 0 1 N N N -39.595 -16.581 19.869 -15.628 3.860   -0.798 3FB 14 N    polymer 1 1 116 ? ? ? 
PRD_000999 C75  C75  C 0 1 N N S -38.939 -17.772 19.351 -16.922 4.436   -0.425 3FB 14 CA   polymer 1 1 117 ? ? ? 
PRD_000999 C76  C76  C 0 1 N N N -37.990 -18.299 20.435 -17.044 5.841   -1.017 3FB 14 CB   polymer 1 1 118 ? ? ? 
PRD_000999 C77  C77  C 0 1 Y N N -37.330 -19.625 20.128 -16.011 6.742   -0.391 3FB 14 CG   polymer 1 1 119 ? ? ? 
PRD_000999 C78  C78  C 0 1 Y N N -36.173 -19.669 19.361 -14.759 6.861   -0.964 3FB 14 CD1  polymer 1 1 120 ? ? ? 
PRD_000999 C79  C79  C 0 1 Y N N -35.566 -20.892 19.089 -13.811 7.687   -0.389 3FB 14 CE1  polymer 1 1 121 ? ? ? 
PRD_000999 C80  C80  C 0 1 Y N N -36.093 -22.074 19.597 -14.116 8.395   0.758  3FB 14 CH   polymer 1 1 122 ? ? ? 
PRD_000999 C81  C81  C 0 1 Y N N -37.246 -22.031 20.366 -15.369 8.278   1.331  3FB 14 CE2  polymer 1 1 123 ? ? ? 
PRD_000999 C82  C82  C 0 1 Y N N -37.852 -20.813 20.638 -16.318 7.455   0.754  3FB 14 CD2  polymer 1 1 124 ? ? ? 
PRD_000999 C83  C83  C 0 1 N N N -40.016 -18.796 19.028 -18.048 3.554   -0.967 3FB 14 CCC  polymer 1 1 125 ? ? ? 
PRD_000999 C84  C84  C 0 1 N N N -40.731 -18.511 17.722 -18.002 2.208   -0.292 3FB 14 C    polymer 1 1 126 ? ? ? 
PRD_000999 O21  O21  O 0 1 N N N -40.130 -18.467 16.672 -17.151 1.976   0.541  3FB 14 O    polymer 1 1 127 ? ? ? 
PRD_000999 N23  N23  N 0 1 N N N -42.040 -18.314 17.824 -18.905 1.261   -0.614 ASN 15 N    polymer 1 1 128 ? ? ? 
PRD_000999 C85  C85  C 0 1 N N S -42.924 -18.083 16.690 -18.933 -0.005  0.123  ASN 15 CA   polymer 1 1 129 ? ? ? 
PRD_000999 C86  C86  C 0 1 N N N -42.590 -16.954 15.710 -17.893 -0.938  -0.442 ASN 15 C    polymer 1 1 130 ? ? ? 
PRD_000999 O22  O22  O 0 1 N N N -42.825 -17.087 14.503 -17.197 -0.581  -1.368 ASN 15 O    polymer 1 1 131 ? ? ? 
PRD_000999 C87  C87  C 0 1 N N N -44.360 -17.943 17.184 -20.317 -0.643  -0.012 ASN 15 CB   polymer 1 1 132 ? ? ? 
PRD_000999 C88  C88  C 0 1 N N N -45.376 -18.297 16.119 -21.339 0.224   0.678  ASN 15 CG   polymer 1 1 133 ? ? ? 
PRD_000999 O23  O23  O 0 1 N N N -45.498 -19.454 15.715 -21.010 1.293   1.147  ASN 15 OD1  polymer 1 1 134 ? ? ? 
PRD_000999 N24  N24  N 0 1 N N N -46.124 -17.306 15.674 -22.619 -0.188  0.773  ASN 15 ND2  polymer 1 1 135 ? ? ? 
PRD_000999 N25  N25  N 0 1 N N N -42.046 -15.854 16.217 -17.737 -2.170  0.083  ALA 16 N    polymer 1 1 136 ? ? ? 
PRD_000999 C89  C89  C 0 1 N N S -41.752 -14.698 15.368 -16.726 -3.077  -0.466 ALA 16 CA   polymer 1 1 137 ? ? ? 
PRD_000999 C90  C90  C 0 1 N N N -40.669 -14.954 14.304 -17.124 -4.503  -0.185 ALA 16 C    polymer 1 1 138 ? ? ? 
PRD_000999 O24  O24  O 0 1 N N N -40.751 -14.436 13.190 -18.151 -4.738  0.416  ALA 16 O    polymer 1 1 139 ? ? ? 
PRD_000999 C91  C91  C 0 1 N N N -41.406 -13.474 16.221 -15.372 -2.787  0.186  ALA 16 CB   polymer 1 1 140 ? ? ? 
PRD_000999 N26  N26  N 0 1 N N N -39.680 -15.774 14.631 -16.338 -5.516  -0.600 TYR 17 N    polymer 1 1 141 ? ? ? 
PRD_000999 C92  C92  C 0 1 N N S -38.544 -15.992 13.741 -16.725 -6.902  -0.326 TYR 17 CA   polymer 1 1 142 ? ? ? 
PRD_000999 C93  C93  C 0 1 N N N -38.162 -17.459 13.524 -15.496 -7.773  -0.309 TYR 17 C    polymer 1 1 143 ? ? ? 
PRD_000999 O25  O25  O 0 1 N N N -37.296 -17.751 12.707 -14.403 -7.284  -0.506 TYR 17 O    polymer 1 1 144 ? ? ? 
PRD_000999 C94  C94  C 0 1 N N N -37.321 -15.223 14.264 -17.681 -7.390  -1.417 TYR 17 CB   polymer 1 1 145 ? ? ? 
PRD_000999 C95  C95  C 0 1 Y N N -37.540 -13.720 14.351 -18.962 -6.598  -1.354 TYR 17 CG   polymer 1 1 146 ? ? ? 
PRD_000999 C96  C96  C 0 1 Y N N -37.415 -12.904 13.215 -19.089 -5.433  -2.086 TYR 17 CD1  polymer 1 1 147 ? ? ? 
PRD_000999 C97  C97  C 0 1 Y N N -37.876 -13.112 15.559 -20.009 -7.043  -0.568 TYR 17 CD2  polymer 1 1 148 ? ? ? 
PRD_000999 C98  C98  C 0 1 Y N N -37.627 -11.513 13.289 -20.262 -4.705  -2.029 TYR 17 CE1  polymer 1 1 149 ? ? ? 
PRD_000999 C99  C99  C 0 1 Y N N -38.087 -11.730 15.642 -21.184 -6.319  -0.509 TYR 17 CE2  polymer 1 1 150 ? ? ? 
PRD_000999 C100 C100 C 0 1 Y N N -37.958 -10.937 14.508 -21.313 -5.146  -1.237 TYR 17 CZ   polymer 1 1 151 ? ? ? 
PRD_000999 O26  O26  O 0 1 N N N -38.163 -9.578  14.592 -22.468 -4.431  -1.180 TYR 17 OH   polymer 1 1 152 ? ? ? 
PRD_000999 O27  O27  O 0 1 N N N -41.335 -19.776 12.418 -14.878 -9.365  -2.714 B3Y 18 O    polymer 1 1 153 ? ? ? 
PRD_000999 C101 C101 C 0 1 N N N -40.262 -20.331 12.600 -14.891 -10.563 -2.528 B3Y 18 C    polymer 1 1 154 ? ? ? 
PRD_000999 C102 C102 C 0 1 N N N -39.755 -20.583 13.991 -14.716 -11.110 -1.135 B3Y 18 CB   polymer 1 1 155 ? ? ? 
PRD_000999 C103 C103 C 0 1 N N S -38.469 -19.789 14.138 -14.431 -9.960  -0.167 B3Y 18 CA   polymer 1 1 156 ? ? ? 
PRD_000999 N27  N27  N 0 1 N N N -38.786 -18.374 14.260 -15.610 -9.096  -0.075 B3Y 18 N    polymer 1 1 157 ? ? ? 
PRD_000999 C104 C104 C 0 1 N N N -37.742 -20.302 15.382 -14.104 -10.527 1.217  B3Y 18 CG   polymer 1 1 158 ? ? ? 
PRD_000999 C105 C105 C 0 1 Y N N -36.358 -19.709 15.479 -13.704 -9.403  2.138  B3Y 18 CD   polymer 1 1 159 ? ? ? 
PRD_000999 C106 C106 C 0 1 Y N N -35.252 -20.423 15.016 -14.665 -8.749  2.887  B3Y 18 CE2  polymer 1 1 160 ? ? ? 
PRD_000999 C107 C107 C 0 1 Y N N -33.975 -19.872 15.111 -14.300 -7.719  3.732  B3Y 18 CF2  polymer 1 1 161 ? ? ? 
PRD_000999 C108 C108 C 0 1 Y N N -33.817 -18.603 15.669 -12.969 -7.341  3.829  B3Y 18 CZ   polymer 1 1 162 ? ? ? 
PRD_000999 O28  O28  O 0 1 N N N -32.580 -18.039 15.767 -12.608 -6.328  4.659  B3Y 18 OH   polymer 1 1 163 ? ? ? 
PRD_000999 C109 C109 C 0 1 Y N N -34.921 -17.903 16.136 -12.007 -7.999  3.076  B3Y 18 CF1  polymer 1 1 164 ? ? ? 
PRD_000999 C110 C110 C 0 1 Y N N -36.193 -18.454 16.044 -12.376 -9.032  2.237  B3Y 18 CE1  polymer 1 1 165 ? ? ? 
PRD_000999 N28  N28  N 0 1 N N N -39.472 -20.743 11.611 -15.060 -11.405 -3.566 NH2 19 N    polymer 1 1 166 ? ? ? 
PRD_000999 H1   H1   H 0 1 N N N -51.033 -15.451 36.318 25.893  -5.606  -0.442 ILE 1  H    polymer 1 1 167 ? ? ? 
PRD_000999 H2   H2   H 0 1 N Y N -50.783 -14.057 35.505 25.068  -5.445  -1.877 ILE 1  H2   polymer 1 1 168 ? ? ? 
PRD_000999 H3   H3   H 0 1 N N N -49.386 -14.137 37.374 24.827  -3.682  0.474  ILE 1  HA   polymer 1 1 169 ? ? ? 
PRD_000999 H4   H4   H 0 1 N N N -49.390 -16.785 37.168 23.375  -3.673  -2.211 ILE 1  HB   polymer 1 1 170 ? ? ? 
PRD_000999 H5   H5   H 0 0 N N N -47.061 -15.105 38.190 25.280  -1.637  -0.971 ILE 1  HG12 polymer 1 1 171 ? ? ? 
PRD_000999 H6   H6   H 0 0 N N N -48.552 -15.553 39.087 25.727  -2.791  -2.251 ILE 1  HG13 polymer 1 1 172 ? ? ? 
PRD_000999 H7   H7   H 0 0 N N N -47.190 -17.632 36.476 22.295  -1.626  -1.320 ILE 1  HG21 polymer 1 1 173 ? ? ? 
PRD_000999 H8   H8   H 0 0 N N N -48.064 -16.886 35.096 21.929  -3.038  -0.299 ILE 1  HG22 polymer 1 1 174 ? ? ? 
PRD_000999 H9   H9   H 0 0 N N N -46.734 -15.991 35.906 23.147  -1.850  0.227  ILE 1  HG23 polymer 1 1 175 ? ? ? 
PRD_000999 H10  H10  H 0 0 N N N -46.657 -16.920 39.755 23.977  -1.835  -3.725 ILE 1  HD11 polymer 1 1 176 ? ? ? 
PRD_000999 H11  H11  H 0 0 N N N -47.927 -17.904 38.952 23.530  -0.681  -2.446 ILE 1  HD12 polymer 1 1 177 ? ? ? 
PRD_000999 H12  H12  H 0 0 N N N -46.437 -17.456 38.055 25.134  -0.583  -3.211 ILE 1  HD13 polymer 1 1 178 ? ? ? 
PRD_000999 H13  H13  H 0 1 N N N -46.766 -13.883 37.391 22.557  -3.872  1.462  HT7 2  H2   polymer 1 1 179 ? ? ? 
PRD_000999 H14  H14  H 0 1 N N N -46.854 -12.443 34.713 21.038  -6.233  0.657  HT7 2  HB   polymer 1 1 180 ? ? ? 
PRD_000999 H15  H15  H 0 1 N N N -46.645 -11.231 37.491 22.420  -6.032  3.370  HT7 2  HA1  polymer 1 1 181 ? ? ? 
PRD_000999 H16  H16  H 0 1 N N N -46.000 -10.374 36.050 21.165  -7.226  2.961  HT7 2  HB2  polymer 1 1 182 ? ? ? 
PRD_000999 H17  H17  H 0 1 N N N -44.499 -11.724 35.244 19.515  -5.523  2.525  HT7 2  HA   polymer 1 1 183 ? ? ? 
PRD_000999 H18  H18  H 0 1 N N N -44.563 -12.800 36.681 20.647  -4.203  2.901  HT7 2  HC2  polymer 1 1 184 ? ? ? 
PRD_000999 H19  H19  H 0 1 N N N -47.818 -9.455  34.263 21.885  -9.256  1.435  HT7 2  HE1  polymer 1 1 185 ? ? ? 
PRD_000999 H20  H20  H 0 1 N N N -48.802 -11.908 38.648 24.786  -5.200  2.534  HT7 2  HZ3  polymer 1 1 186 ? ? ? 
PRD_000999 H21  H21  H 0 1 N N N -51.085 -11.835 39.569 27.167  -5.215  1.983  HT7 2  HH3  polymer 1 1 187 ? ? ? 
PRD_000999 H22  H22  H 0 1 N N N -52.875 -10.617 38.401 28.181  -7.171  0.893  HT7 2  HT2  polymer 1 1 188 ? ? ? 
PRD_000999 H23  H23  H 0 1 N N N -52.438 -9.427  36.292 26.821  -9.137  0.342  HT7 2  HH2  polymer 1 1 189 ? ? ? 
PRD_000999 H24  H24  H 0 1 N N N -50.326 -8.898  34.473 24.118  -10.094 0.543  HT7 2  HZ1  polymer 1 1 190 ? ? ? 
PRD_000999 H25  H25  H 0 1 N N N -44.750 -15.104 36.325 18.249  -3.160  2.250  ILE 3  H    polymer 1 1 191 ? ? ? 
PRD_000999 H26  H26  H 0 1 N N N -42.743 -15.863 34.469 18.739  -2.031  -0.398 ILE 3  HA   polymer 1 1 192 ? ? ? 
PRD_000999 H27  H27  H 0 1 N N N -44.698 -17.533 36.070 16.466  -2.578  -1.226 ILE 3  HB   polymer 1 1 193 ? ? ? 
PRD_000999 H28  H28  H 0 0 N N N -41.697 -17.195 36.396 16.291  -4.348  1.253  ILE 3  HG12 polymer 1 1 194 ? ? ? 
PRD_000999 H29  H29  H 0 0 N N N -42.866 -16.037 37.118 15.431  -2.803  1.053  ILE 3  HG13 polymer 1 1 195 ? ? ? 
PRD_000999 H30  H30  H 0 0 N N N -43.225 -19.447 35.551 16.850  -4.994  -1.628 ILE 3  HG21 polymer 1 1 196 ? ? ? 
PRD_000999 H31  H31  H 0 0 N N N -43.999 -18.789 34.070 18.363  -4.070  -1.792 ILE 3  HG22 polymer 1 1 197 ? ? ? 
PRD_000999 H32  H32  H 0 0 N N N -42.280 -18.413 34.427 18.055  -5.021  -0.318 ILE 3  HG23 polymer 1 1 198 ? ? ? 
PRD_000999 H33  H33  H 0 0 N N N -42.164 -17.739 38.750 13.971  -4.717  0.459  ILE 3  HD11 polymer 1 1 199 ? ? ? 
PRD_000999 H34  H34  H 0 0 N N N -43.915 -17.881 38.378 14.295  -3.695  -0.962 ILE 3  HD12 polymer 1 1 200 ? ? ? 
PRD_000999 H35  H35  H 0 0 N N N -42.747 -19.039 37.656 15.155  -5.241  -0.762 ILE 3  HD13 polymer 1 1 201 ? ? ? 
PRD_000999 H36  H36  H 0 1 N N N -46.286 -16.267 34.254 16.643  -0.384  -0.799 ALA 4  H    polymer 1 1 202 ? ? ? 
PRD_000999 H37  H37  H 0 1 N N N -46.134 -18.014 31.976 15.615  0.614   1.745  ALA 4  HA   polymer 1 1 203 ? ? ? 
PRD_000999 H38  H38  H 0 1 N N N -48.565 -17.656 31.800 17.481  2.292   0.007  ALA 4  HB1  polymer 1 1 204 ? ? ? 
PRD_000999 H39  H39  H 0 1 N N N -48.050 -18.043 33.477 16.586  2.874   1.432  ALA 4  HB2  polymer 1 1 205 ? ? ? 
PRD_000999 H40  H40  H 0 1 N N N -48.454 -16.351 33.029 17.865  1.650   1.622  ALA 4  HB3  polymer 1 1 206 ? ? ? 
PRD_000999 H41  H41  H 0 1 N N N -46.591 -14.514 32.316 14.372  2.912   1.086  GLN 5  H    polymer 1 1 207 ? ? ? 
PRD_000999 H42  H42  H 0 1 N N N -47.097 -14.196 29.449 13.404  2.808   -1.667 GLN 5  HA   polymer 1 1 208 ? ? ? 
PRD_000999 H43  H43  H 0 1 N N N -46.607 -12.062 31.553 11.597  2.215   0.719  GLN 5  HB2  polymer 1 1 209 ? ? ? 
PRD_000999 H44  H44  H 0 1 N N N -47.318 -11.848 29.918 11.016  2.568   -0.926 GLN 5  HB3  polymer 1 1 210 ? ? ? 
PRD_000999 H45  H45  H 0 1 N N N -49.121 -13.515 30.652 12.287  0.624   -1.793 GLN 5  HG2  polymer 1 1 211 ? ? ? 
PRD_000999 H46  H46  H 0 1 N N N -48.487 -13.300 32.319 12.869  0.271   -0.148 GLN 5  HG3  polymer 1 1 212 ? ? ? 
PRD_000999 H47  H47  H 0 0 N N N -51.359 -10.949 31.391 11.517  -1.861  -1.091 GLN 5  HE21 polymer 1 1 213 ? ? ? 
PRD_000999 H48  H48  H 0 0 N N N -51.119 -12.639 31.096 9.930   -1.915  -0.541 GLN 5  HE22 polymer 1 1 214 ? ? ? 
PRD_000999 H49  H49  H 0 1 N N N -44.286 -14.253 31.591 11.393  4.600   -1.717 B3E 6  H    polymer 1 1 215 ? ? ? 
PRD_000999 H50  H50  H 0 1 N N N -43.017 -12.722 29.289 11.830  6.695   0.271  B3E 6  HA   polymer 1 1 216 ? ? ? 
PRD_000999 H51  H51  H 0 1 N N N -42.767 -12.280 32.199 12.568  7.058   -2.667 B3E 6  HG2  polymer 1 1 217 ? ? ? 
PRD_000999 H52  H52  H 0 1 N N N -41.195 -12.422 31.342 12.421  8.386   -1.491 B3E 6  HG3  polymer 1 1 218 ? ? ? 
PRD_000999 H53  H53  H 0 1 N N N -43.406 -10.454 30.728 14.174  7.336   -0.086 B3E 6  HD2  polymer 1 1 219 ? ? ? 
PRD_000999 H54  H54  H 0 1 N N N -41.899 -10.119 31.646 14.321  6.008   -1.263 B3E 6  HD3  polymer 1 1 220 ? ? ? 
PRD_000999 H55  H55  H 0 0 N N N -41.851 -9.827  27.828 16.942  8.372   -2.257 B3E 6  HOF1 polymer 1 1 221 ? ? ? 
PRD_000999 H56  H56  H 0 1 N N N -40.882 -13.828 29.833 10.093  7.918   -1.070 B3E 6  HB1  polymer 1 1 222 ? ? ? 
PRD_000999 H57  H57  H 0 1 N N N -41.708 -14.772 31.119 10.067  6.555   -2.216 B3E 6  HB2  polymer 1 1 223 ? ? ? 
PRD_000999 H58  H58  H 0 1 N N N -43.051 -16.487 30.552 7.617   6.911   -1.086 LEU 7  H    polymer 1 1 224 ? ? ? 
PRD_000999 H59  H59  H 0 1 N N N -41.990 -18.075 28.492 7.464   4.500   0.574  LEU 7  HA   polymer 1 1 225 ? ? ? 
PRD_000999 H60  H60  H 0 1 N N N -44.575 -18.324 30.052 7.648   6.423   2.182  LEU 7  HB2  polymer 1 1 226 ? ? ? 
PRD_000999 H61  H61  H 0 1 N N N -43.991 -19.558 28.885 6.188   7.130   1.449  LEU 7  HB3  polymer 1 1 227 ? ? ? 
PRD_000999 H62  H62  H 0 1 N N N -42.460 -18.637 31.344 4.966   4.984   1.989  LEU 7  HG   polymer 1 1 228 ? ? ? 
PRD_000999 H63  H63  H 0 0 N N N -43.173 -20.794 32.307 6.000   3.420   3.570  LEU 7  HD11 polymer 1 1 229 ? ? ? 
PRD_000999 H64  H64  H 0 0 N N N -44.566 -19.717 31.952 7.032   3.569   2.127  LEU 7  HD12 polymer 1 1 230 ? ? ? 
PRD_000999 H65  H65  H 0 0 N N N -44.193 -21.092 30.858 7.475   4.414   3.630  LEU 7  HD13 polymer 1 1 231 ? ? ? 
PRD_000999 H66  H66  H 0 0 N N N -41.119 -20.671 30.912 4.815   6.976   3.459  LEU 7  HD21 polymer 1 1 232 ? ? ? 
PRD_000999 H67  H67  H 0 0 N N N -42.085 -20.988 29.431 4.765   5.473   4.412  LEU 7  HD22 polymer 1 1 233 ? ? ? 
PRD_000999 H68  H68  H 0 0 N N N -41.051 -19.523 29.532 6.262   6.433   4.343  LEU 7  HD23 polymer 1 1 234 ? ? ? 
PRD_000999 H69  H69  H 0 1 N N N -44.898 -15.989 28.428 4.993   3.855   0.803  ARG 8  H    polymer 1 1 235 ? ? ? 
PRD_000999 H70  H70  H 0 1 N N N -45.728 -17.324 25.955 3.319   4.997   -1.299 ARG 8  HA   polymer 1 1 236 ? ? ? 
PRD_000999 H71  H71  H 0 1 N N N -47.379 -16.488 27.617 4.442   2.165   -1.470 ARG 8  HB2  polymer 1 1 237 ? ? ? 
PRD_000999 H72  H72  H 0 1 N N N -46.917 -14.812 27.163 3.114   2.788   -2.478 ARG 8  HB3  polymer 1 1 238 ? ? ? 
PRD_000999 H73  H73  H 0 1 N N N -47.376 -15.865 24.701 4.607   4.567   -3.346 ARG 8  HG2  polymer 1 1 239 ? ? ? 
PRD_000999 H74  H74  H 0 1 N N N -48.520 -16.842 25.683 5.935   3.945   -2.338 ARG 8  HG3  polymer 1 1 240 ? ? ? 
PRD_000999 H75  H75  H 0 1 N N N -48.332 -13.802 25.613 5.813   1.769   -3.521 ARG 8  HD2  polymer 1 1 241 ? ? ? 
PRD_000999 H76  H76  H 0 1 N N N -49.585 -14.808 24.811 4.484   2.391   -4.529 ARG 8  HD3  polymer 1 1 242 ? ? ? 
PRD_000999 H77  H77  H 0 1 N N N -50.022 -15.543 27.299 6.676   4.158   -4.755 ARG 8  HE   polymer 1 1 243 ? ? ? 
PRD_000999 H78  H78  H 0 0 N N N -50.045 -11.527 27.452 5.748   0.891   -5.550 ARG 8  HH11 polymer 1 1 244 ? ? ? 
PRD_000999 H79  H79  H 0 0 N N N -49.193 -12.319 26.169 6.724   0.768   -6.912 ARG 8  HH12 polymer 1 1 245 ? ? ? 
PRD_000999 H80  H80  H 0 0 N N N -51.145 -12.739 29.020 8.043   2.550   -7.550 ARG 8  HH21 polymer 1 1 246 ? ? ? 
PRD_000999 H81  H81  H 0 0 N N N -51.146 -14.469 28.952 8.028   3.970   -6.653 ARG 8  HH22 polymer 1 1 247 ? ? ? 
PRD_000999 H82  H82  H 0 1 N N N -44.507 -14.090 26.779 1.224   3.309   -1.451 ARG 9  H    polymer 1 1 248 ? ? ? 
PRD_000999 H83  H83  H 0 1 N N N -44.755 -13.178 24.014 0.758   2.011   1.124  ARG 9  HA   polymer 1 1 249 ? ? ? 
PRD_000999 H84  H84  H 0 1 N N N -45.166 -11.719 25.927 -0.823  4.461   0.225  ARG 9  HB2  polymer 1 1 250 ? ? ? 
PRD_000999 H85  H85  H 0 1 N N N -43.502 -12.013 26.535 -1.301  3.384   1.559  ARG 9  HB3  polymer 1 1 251 ? ? ? 
PRD_000999 H86  H86  H 0 1 N N N -42.689 -10.953 24.379 0.834   3.876   2.721  ARG 9  HG2  polymer 1 1 252 ? ? ? 
PRD_000999 H87  H87  H 0 1 N N N -44.386 -10.423 24.127 1.312   4.953   1.386  ARG 9  HG3  polymer 1 1 253 ? ? ? 
PRD_000999 H88  H88  H 0 1 N N N -44.309 -8.895  25.857 -0.672  6.375   1.824  ARG 9  HD2  polymer 1 1 254 ? ? ? 
PRD_000999 H89  H89  H 0 1 N N N -43.204 -9.908  26.846 -1.150  5.298   3.158  ARG 9  HD3  polymer 1 1 255 ? ? ? 
PRD_000999 H90  H90  H 0 1 N N N -42.422 -8.127  24.596 1.503   6.155   3.612  ARG 9  HE   polymer 1 1 256 ? ? ? 
PRD_000999 H91  H91  H 0 0 N N N -39.886 -9.500  27.358 -1.750  7.405   3.456  ARG 9  HH11 polymer 1 1 257 ? ? ? 
PRD_000999 H92  H92  H 0 0 N N N -41.521 -10.070 27.358 -1.501  8.653   4.553  ARG 9  HH12 polymer 1 1 258 ? ? ? 
PRD_000999 H93  H93  H 0 0 N N N -39.187 -8.032  25.816 1.832   7.897   5.136  ARG 9  HH21 polymer 1 1 259 ? ? ? 
PRD_000999 H94  H94  H 0 0 N N N -40.275 -7.448  24.602 0.572   8.938   5.525  ARG 9  HH22 polymer 1 1 260 ? ? ? 
PRD_000999 H95  H95  H 0 1 N N N -40.607 -16.321 26.116 -3.922  0.069   0.917  BIL 10 HA   polymer 1 1 261 ? ? ? 
PRD_000999 H96  H96  H 0 1 N N N -39.113 -16.113 25.141 -4.563  -0.405  -0.674 BIL 10 HAA  polymer 1 1 262 ? ? ? 
PRD_000999 H97  H97  H 0 1 N N N -40.276 -14.176 23.975 -2.553  0.655   -1.745 BIL 10 HB   polymer 1 1 263 ? ? ? 
PRD_000999 H98  H98  H 0 1 N N N -42.275 -14.405 26.168 -1.882  1.361   1.018  BIL 10 H    polymer 1 1 264 ? ? ? 
PRD_000999 H99  H99  H 0 1 N N N -40.530 -12.701 26.175 -0.935  -1.104  -0.991 BIL 10 HG   polymer 1 1 265 ? ? ? 
PRD_000999 H100 H100 H 0 0 N N N -40.055 -14.273 27.931 -1.638  -2.640  0.825  BIL 10 H3D2 polymer 1 1 266 ? ? ? 
PRD_000999 H101 H101 H 0 0 N N N -38.491 -14.711 27.165 -1.448  -0.977  1.431  BIL 10 H2D2 polymer 1 1 267 ? ? ? 
PRD_000999 H102 H102 H 0 0 N N N -38.745 -13.051 27.803 -3.074  -1.631  1.122  BIL 10 H1D2 polymer 1 1 268 ? ? ? 
PRD_000999 H103 H103 H 0 0 N N N -37.774 -12.695 25.751 -2.443  -3.046  -1.469 BIL 10 H1D1 polymer 1 1 269 ? ? ? 
PRD_000999 H104 H104 H 0 0 N N N -38.523 -13.221 24.205 -3.848  -1.971  -1.268 BIL 10 H2D1 polymer 1 1 270 ? ? ? 
PRD_000999 H105 H105 H 0 0 N N N -40.174 -11.387 24.382 -3.167  -2.264  -3.671 BIL 10 H3E1 polymer 1 1 271 ? ? ? 
PRD_000999 H106 H106 H 0 0 N N N -38.496 -10.747 24.394 -3.097  -0.570  -3.128 BIL 10 H2E1 polymer 1 1 272 ? ? ? 
PRD_000999 H107 H107 H 0 0 N N N -39.425 -10.862 25.927 -1.599  -1.518  -3.279 BIL 10 H1E1 polymer 1 1 273 ? ? ? 
PRD_000999 H108 H108 H 0 1 N N N -42.334 -17.366 25.201 -6.320  1.239   0.540  GLY 11 H    polymer 1 1 274 ? ? ? 
PRD_000999 H109 H109 H 0 1 N N N -42.037 -19.028 23.021 -5.774  4.009   0.491  GLY 11 HA2  polymer 1 1 275 ? ? ? 
PRD_000999 H110 H110 H 0 1 N N N -43.618 -18.467 23.663 -6.415  3.536   -1.101 GLY 11 HA3  polymer 1 1 276 ? ? ? 
PRD_000999 H111 H111 H 0 1 N N N -43.636 -15.798 22.851 -8.173  5.206   0.024  ASP 12 H    polymer 1 1 277 ? ? ? 
PRD_000999 H112 H112 H 0 1 N N N -44.524 -16.296 20.146 -9.836  3.801   1.985  ASP 12 HA   polymer 1 1 278 ? ? ? 
PRD_000999 H113 H113 H 0 1 N N N -44.503 -13.862 21.936 -10.034 6.571   0.722  ASP 12 HB2  polymer 1 1 279 ? ? ? 
PRD_000999 H114 H114 H 0 1 N N N -44.958 -13.749 20.202 -11.151 5.945   1.959  ASP 12 HB3  polymer 1 1 280 ? ? ? 
PRD_000999 H115 H115 H 0 1 N N N -47.926 -14.492 22.093 -8.527  7.762   3.817  ASP 12 HD2  polymer 1 1 281 ? ? ? 
PRD_000999 H116 H116 H 0 1 N N N -41.608 -15.070 21.514 -12.434 4.231   1.410  GLU 13 H    polymer 1 1 282 ? ? ? 
PRD_000999 H117 H117 H 0 1 N N N -40.780 -13.585 19.123 -12.931 3.868   -1.444 GLU 13 HA   polymer 1 1 283 ? ? ? 
PRD_000999 H118 H118 H 0 1 N N N -39.961 -12.778 21.219 -13.481 1.668   0.597  GLU 13 HB2  polymer 1 1 284 ? ? ? 
PRD_000999 H119 H119 H 0 1 N N N -39.415 -14.415 21.715 -14.118 1.686   -1.065 GLU 13 HB3  polymer 1 1 285 ? ? ? 
PRD_000999 H120 H120 H 0 1 N N N -37.557 -14.361 20.280 -11.803 1.745   -1.951 GLU 13 HG2  polymer 1 1 286 ? ? ? 
PRD_000999 H121 H121 H 0 1 N N N -38.224 -13.000 19.317 -11.167 1.727   -0.289 GLU 13 HG3  polymer 1 1 287 ? ? ? 
PRD_000999 H122 H122 H 0 1 N N N -36.059 -12.131 22.415 -11.149 -1.802  -1.287 GLU 13 HE2  polymer 1 1 288 ? ? ? 
PRD_000999 H123 H123 H 0 1 N N N -39.910 -16.584 20.818 -15.559 3.286   -1.577 3FB 14 H    polymer 1 1 289 ? ? ? 
PRD_000999 H124 H124 H 0 1 N N N -38.366 -17.536 18.442 -16.995 4.492   0.661  3FB 14 HA   polymer 1 1 290 ? ? ? 
PRD_000999 H125 H125 H 0 1 N N N -37.197 -17.552 20.585 -16.883 5.797   -2.094 3FB 14 HB1  polymer 1 1 291 ? ? ? 
PRD_000999 H126 H126 H 0 1 N N N -38.567 -18.414 21.365 -18.040 6.235   -0.815 3FB 14 HB2  polymer 1 1 292 ? ? ? 
PRD_000999 H127 H127 H 0 1 N N N -35.745 -18.755 18.976 -14.521 6.307   -1.860 3FB 14 HD1  polymer 1 1 293 ? ? ? 
PRD_000999 H128 H128 H 0 1 N N N -34.677 -20.923 18.477 -12.833 7.779   -0.836 3FB 14 HE1  polymer 1 1 294 ? ? ? 
PRD_000999 H129 H129 H 0 1 N N N -35.608 -23.018 19.394 -13.376 9.040   1.207  3FB 14 HH   polymer 1 1 295 ? ? ? 
PRD_000999 H130 H130 H 0 1 N N N -37.672 -22.945 20.753 -15.607 8.831   2.227  3FB 14 HE2  polymer 1 1 296 ? ? ? 
PRD_000999 H131 H131 H 0 1 N N N -38.740 -20.785 21.253 -17.298 7.365   1.199  3FB 14 HD2  polymer 1 1 297 ? ? ? 
PRD_000999 H132 H132 H 0 1 N N N -39.547 -19.789 18.962 -19.009 4.028   -0.767 3FB 14 HC1  polymer 1 1 298 ? ? ? 
PRD_000999 H133 H133 H 0 1 N N N -40.757 -18.794 19.841 -17.924 3.426   -2.042 3FB 14 HC2  polymer 1 1 299 ? ? ? 
PRD_000999 H134 H134 H 0 1 N N N -42.445 -18.325 18.738 -19.537 1.417   -1.333 ASN 15 H    polymer 1 1 300 ? ? ? 
PRD_000999 H135 H135 H 0 1 N N N -42.907 -19.006 16.092 -18.720 0.182   1.176  ASN 15 HA   polymer 1 1 301 ? ? ? 
PRD_000999 H136 H136 H 0 1 N N N -44.504 -18.612 18.045 -20.573 -0.737  -1.067 ASN 15 HB2  polymer 1 1 302 ? ? ? 
PRD_000999 H137 H137 H 0 1 N N N -44.525 -16.902 17.497 -20.309 -1.631  0.449  ASN 15 HB3  polymer 1 1 303 ? ? ? 
PRD_000999 H138 H138 H 0 0 N N N -46.824 -17.480 14.981 -22.882 -1.043  0.398  ASN 15 HD21 polymer 1 1 304 ? ? ? 
PRD_000999 H139 H139 H 0 0 N N N -45.991 -16.381 16.030 -23.277 0.370   1.217  ASN 15 HD22 polymer 1 1 305 ? ? ? 
PRD_000999 H140 H140 H 0 1 N N N -41.834 -15.815 17.193 -18.293 -2.456  0.824  ALA 16 H    polymer 1 1 306 ? ? ? 
PRD_000999 H141 H141 H 0 1 N N N -42.674 -14.449 14.822 -16.649 -2.927  -1.543 ALA 16 HA   polymer 1 1 307 ? ? ? 
PRD_000999 H142 H142 H 0 1 N N N -41.189 -12.618 15.565 -15.448 -2.937  1.263  ALA 16 HB1  polymer 1 1 308 ? ? ? 
PRD_000999 H143 H143 H 0 1 N N N -42.257 -13.229 16.873 -14.620 -3.462  -0.222 ALA 16 HB2  polymer 1 1 309 ? ? ? 
PRD_000999 H144 H144 H 0 1 N N N -40.523 -13.695 16.839 -15.084 -1.755  -0.018 ALA 16 HB3  polymer 1 1 310 ? ? ? 
PRD_000999 H145 H145 H 0 1 N N N -39.713 -16.254 15.508 -15.517 -5.328  -1.080 TYR 17 H    polymer 1 1 311 ? ? ? 
PRD_000999 H146 H146 H 0 1 N N N -38.795 -15.571 12.756 -17.222 -6.956  0.643  TYR 17 HA   polymer 1 1 312 ? ? ? 
PRD_000999 H147 H147 H 0 1 N N N -37.078 -15.598 15.269 -17.217 -7.253  -2.394 TYR 17 HB2  polymer 1 1 313 ? ? ? 
PRD_000999 H148 H148 H 0 1 N N N -36.475 -15.413 13.587 -17.899 -8.447  -1.263 TYR 17 HB3  polymer 1 1 314 ? ? ? 
PRD_000999 H149 H149 H 0 1 N N N -37.152 -13.351 12.268 -18.271 -5.090  -2.702 TYR 17 HD1  polymer 1 1 315 ? ? ? 
PRD_000999 H150 H150 H 0 1 N N N -37.976 -13.718 16.448 -19.909 -7.956  -0.001 TYR 17 HD2  polymer 1 1 316 ? ? ? 
PRD_000999 H151 H151 H 0 1 N N N -37.533 -10.900 12.405 -20.361 -3.794  -2.601 TYR 17 HE1  polymer 1 1 317 ? ? ? 
PRD_000999 H152 H152 H 0 1 N N N -38.350 -11.280 16.588 -22.003 -6.667  0.105  TYR 17 HE2  polymer 1 1 318 ? ? ? 
PRD_000999 H153 H153 H 0 1 N N N -38.380 -9.345  15.487 -23.122 -4.687  -1.845 TYR 17 HH   polymer 1 1 319 ? ? ? 
PRD_000999 H154 H154 H 0 1 N N N -40.495 -20.246 14.731 -15.627 -11.624 -0.829 B3Y 18 HB1  polymer 1 1 320 ? ? ? 
PRD_000999 H155 H155 H 0 1 N N N -39.557 -21.656 14.134 -13.881 -11.811 -1.122 B3Y 18 HB2  polymer 1 1 321 ? ? ? 
PRD_000999 H156 H156 H 0 1 N N N -37.835 -19.960 13.255 -13.583 -9.380  -0.531 B3Y 18 HA   polymer 1 1 322 ? ? ? 
PRD_000999 H157 H157 H 0 1 N N N -39.488 -18.084 14.911 -16.472 -9.475  0.155  B3Y 18 H    polymer 1 1 323 ? ? ? 
PRD_000999 H158 H158 H 0 1 N N N -38.317 -20.022 16.277 -14.983 -11.031 1.619  B3Y 18 HG2  polymer 1 1 324 ? ? ? 
PRD_000999 H159 H159 H 0 1 N N N -37.661 -21.398 15.326 -13.283 -11.238 1.133  B3Y 18 HG3  polymer 1 1 325 ? ? ? 
PRD_000999 H160 H160 H 0 1 N N N -35.386 -21.404 14.584 -15.701 -9.044  2.811  B3Y 18 HE2  polymer 1 1 326 ? ? ? 
PRD_000999 H161 H161 H 0 1 N N N -33.116 -20.422 14.756 -15.051 -7.208  4.316  B3Y 18 HF2  polymer 1 1 327 ? ? ? 
PRD_000999 H162 H162 H 0 1 N N N -32.654 -17.181 16.168 -12.387 -6.614  5.556  B3Y 18 HOH  polymer 1 1 328 ? ? ? 
PRD_000999 H163 H163 H 0 1 N N N -34.790 -16.924 16.573 -10.970 -7.706  3.150  B3Y 18 HF1  polymer 1 1 329 ? ? ? 
PRD_000999 H164 H164 H 0 1 N N N -37.049 -17.907 16.411 -11.626 -9.548  1.654  B3Y 18 HE1  polymer 1 1 330 ? ? ? 
PRD_000999 H165 H165 H 0 1 N N N -39.747 -20.603 10.660 -15.172 -11.053 -4.463 NH2 19 HN1  polymer 1 1 331 ? ? ? 
PRD_000999 H166 H166 H 0 1 N N N -38.603 -21.192 11.819 -15.069 -12.363 -3.417 NH2 19 HN2  polymer 1 1 332 ? ? ? 
# 
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_000999 N1   C1   SING N N 1   
PRD_000999 N1   H1   SING N N 2   
PRD_000999 N1   H2   SING N N 3   
PRD_000999 C1   C2   SING N N 4   
PRD_000999 C1   C3   SING N N 5   
PRD_000999 C1   H3   SING N N 6   
PRD_000999 C2   O1   DOUB N N 7   
PRD_000999 C3   C4   SING N N 8   
PRD_000999 C3   C5   SING N N 9   
PRD_000999 C3   H4   SING N N 10  
PRD_000999 C4   C6   SING N N 11  
PRD_000999 C4   H5   SING N N 12  
PRD_000999 C4   H6   SING N N 13  
PRD_000999 C5   H7   SING N N 14  
PRD_000999 C5   H8   SING N N 15  
PRD_000999 C5   H9   SING N N 16  
PRD_000999 C6   H10  SING N N 17  
PRD_000999 C6   H11  SING N N 18  
PRD_000999 C6   H12  SING N N 19  
PRD_000999 N2   C7   SING N N 20  
PRD_000999 C7   C8   SING N N 21  
PRD_000999 C7   C17  SING N N 22  
PRD_000999 C8   C9   SING N N 23  
PRD_000999 C9   C10  SING Y N 24  
PRD_000999 C9   C16  DOUB Y N 25  
PRD_000999 C10  C11  SING Y N 26  
PRD_000999 C10  C15  DOUB Y N 27  
PRD_000999 C11  C12  DOUB Y N 28  
PRD_000999 C12  C13  SING Y N 29  
PRD_000999 C13  C14  DOUB Y N 30  
PRD_000999 C14  C15  SING Y N 31  
PRD_000999 C15  N3   SING Y N 32  
PRD_000999 N3   C16  SING Y N 33  
PRD_000999 C17  C18  SING N N 34  
PRD_000999 C18  O2   DOUB N N 35  
PRD_000999 N2   H13  SING N N 36  
PRD_000999 C7   H14  SING N N 37  
PRD_000999 C8   H15  SING N N 38  
PRD_000999 C8   H16  SING N N 39  
PRD_000999 C17  H17  SING N N 40  
PRD_000999 C17  H18  SING N N 41  
PRD_000999 C16  H19  SING N N 42  
PRD_000999 C11  H20  SING N N 43  
PRD_000999 C12  H21  SING N N 44  
PRD_000999 C13  H22  SING N N 45  
PRD_000999 C14  H23  SING N N 46  
PRD_000999 N3   H24  SING N N 47  
PRD_000999 N4   C19  SING N N 48  
PRD_000999 N4   H25  SING N N 49  
PRD_000999 C19  C20  SING N N 50  
PRD_000999 C19  C21  SING N N 51  
PRD_000999 C19  H26  SING N N 52  
PRD_000999 C20  O3   DOUB N N 53  
PRD_000999 C21  C22  SING N N 54  
PRD_000999 C21  C23  SING N N 55  
PRD_000999 C21  H27  SING N N 56  
PRD_000999 C22  C24  SING N N 57  
PRD_000999 C22  H28  SING N N 58  
PRD_000999 C22  H29  SING N N 59  
PRD_000999 C23  H30  SING N N 60  
PRD_000999 C23  H31  SING N N 61  
PRD_000999 C23  H32  SING N N 62  
PRD_000999 C24  H33  SING N N 63  
PRD_000999 C24  H34  SING N N 64  
PRD_000999 C24  H35  SING N N 65  
PRD_000999 N5   C25  SING N N 66  
PRD_000999 N5   H36  SING N N 67  
PRD_000999 C25  C26  SING N N 68  
PRD_000999 C25  C27  SING N N 69  
PRD_000999 C25  H37  SING N N 70  
PRD_000999 C26  O4   DOUB N N 71  
PRD_000999 C27  H38  SING N N 72  
PRD_000999 C27  H39  SING N N 73  
PRD_000999 C27  H40  SING N N 74  
PRD_000999 N6   C28  SING N N 75  
PRD_000999 N6   H41  SING N N 76  
PRD_000999 C28  C29  SING N N 77  
PRD_000999 C28  C30  SING N N 78  
PRD_000999 C28  H42  SING N N 79  
PRD_000999 C29  O5   DOUB N N 80  
PRD_000999 C30  C31  SING N N 81  
PRD_000999 C30  H43  SING N N 82  
PRD_000999 C30  H44  SING N N 83  
PRD_000999 C31  C32  SING N N 84  
PRD_000999 C31  H45  SING N N 85  
PRD_000999 C31  H46  SING N N 86  
PRD_000999 C32  O6   DOUB N N 87  
PRD_000999 C32  N7   SING N N 88  
PRD_000999 N7   H47  SING N N 89  
PRD_000999 N7   H48  SING N N 90  
PRD_000999 N8   C33  SING N N 91  
PRD_000999 N8   H49  SING N N 92  
PRD_000999 C33  C34  SING N N 93  
PRD_000999 C33  C37  SING N N 94  
PRD_000999 C33  H50  SING N N 95  
PRD_000999 C34  C35  SING N N 96  
PRD_000999 C34  H51  SING N N 97  
PRD_000999 C34  H52  SING N N 98  
PRD_000999 C35  C36  SING N N 99  
PRD_000999 C35  H53  SING N N 100 
PRD_000999 C35  H54  SING N N 101 
PRD_000999 C36  O7   DOUB N N 102 
PRD_000999 C36  O8   SING N N 103 
PRD_000999 O8   H55  SING N N 104 
PRD_000999 C37  C38  SING N N 105 
PRD_000999 C37  H56  SING N N 106 
PRD_000999 C37  H57  SING N N 107 
PRD_000999 C38  O9   DOUB N N 108 
PRD_000999 N9   C39  SING N N 109 
PRD_000999 N9   H58  SING N N 110 
PRD_000999 C39  C40  SING N N 111 
PRD_000999 C39  C41  SING N N 112 
PRD_000999 C39  H59  SING N N 113 
PRD_000999 C40  O10  DOUB N N 114 
PRD_000999 C41  C42  SING N N 115 
PRD_000999 C41  H60  SING N N 116 
PRD_000999 C41  H61  SING N N 117 
PRD_000999 C42  C43  SING N N 118 
PRD_000999 C42  C44  SING N N 119 
PRD_000999 C42  H62  SING N N 120 
PRD_000999 C43  H63  SING N N 121 
PRD_000999 C43  H64  SING N N 122 
PRD_000999 C43  H65  SING N N 123 
PRD_000999 C44  H66  SING N N 124 
PRD_000999 C44  H67  SING N N 125 
PRD_000999 C44  H68  SING N N 126 
PRD_000999 N10  C45  SING N N 127 
PRD_000999 N10  H69  SING N N 128 
PRD_000999 C45  C46  SING N N 129 
PRD_000999 C45  C47  SING N N 130 
PRD_000999 C45  H70  SING N N 131 
PRD_000999 C46  O11  DOUB N N 132 
PRD_000999 C47  C48  SING N N 133 
PRD_000999 C47  H71  SING N N 134 
PRD_000999 C47  H72  SING N N 135 
PRD_000999 C48  C49  SING N N 136 
PRD_000999 C48  H73  SING N N 137 
PRD_000999 C48  H74  SING N N 138 
PRD_000999 C49  N11  SING N N 139 
PRD_000999 C49  H75  SING N N 140 
PRD_000999 C49  H76  SING N N 141 
PRD_000999 N11  C50  SING N N 142 
PRD_000999 N11  H77  SING N N 143 
PRD_000999 C50  N12  SING N N 144 
PRD_000999 C50  N13  DOUB N N 145 
PRD_000999 N12  H78  SING N N 146 
PRD_000999 N12  H79  SING N N 147 
PRD_000999 N13  H80  SING N N 148 
PRD_000999 N13  H81  SING N N 149 
PRD_000999 N14  C51  SING N N 150 
PRD_000999 N14  H82  SING N N 151 
PRD_000999 C51  C52  SING N N 152 
PRD_000999 C51  C53  SING N N 153 
PRD_000999 C51  H83  SING N N 154 
PRD_000999 C52  O12  DOUB N N 155 
PRD_000999 C53  C54  SING N N 156 
PRD_000999 C53  H84  SING N N 157 
PRD_000999 C53  H85  SING N N 158 
PRD_000999 C54  C55  SING N N 159 
PRD_000999 C54  H86  SING N N 160 
PRD_000999 C54  H87  SING N N 161 
PRD_000999 C55  N15  SING N N 162 
PRD_000999 C55  H88  SING N N 163 
PRD_000999 C55  H89  SING N N 164 
PRD_000999 N15  C56  SING N N 165 
PRD_000999 N15  H90  SING N N 166 
PRD_000999 C56  N16  SING N N 167 
PRD_000999 C56  N17  DOUB N N 168 
PRD_000999 N16  H91  SING N N 169 
PRD_000999 N16  H92  SING N N 170 
PRD_000999 N17  H93  SING N N 171 
PRD_000999 N17  H94  SING N N 172 
PRD_000999 C57  O13  DOUB N N 173 
PRD_000999 C58  C57  SING N N 174 
PRD_000999 C58  C59  SING N N 175 
PRD_000999 C58  H95  SING N N 176 
PRD_000999 C59  H97  SING N N 177 
PRD_000999 N18  C59  SING N N 178 
PRD_000999 C60  C59  SING N N 179 
PRD_000999 C60  C62  SING N N 180 
PRD_000999 C60  C61  SING N N 181 
PRD_000999 C61  H102 SING N N 182 
PRD_000999 C61  H100 SING N N 183 
PRD_000999 C62  C63  SING N N 184 
PRD_000999 C63  H106 SING N N 185 
PRD_000999 C63  H105 SING N N 186 
PRD_000999 H96  C58  SING N N 187 
PRD_000999 H98  N18  SING N N 188 
PRD_000999 H99  C60  SING N N 189 
PRD_000999 H101 C61  SING N N 190 
PRD_000999 H103 C62  SING N N 191 
PRD_000999 H104 C62  SING N N 192 
PRD_000999 H107 C63  SING N N 193 
PRD_000999 N19  C64  SING N N 194 
PRD_000999 N19  H108 SING N N 195 
PRD_000999 C64  C65  SING N N 196 
PRD_000999 C64  H109 SING N N 197 
PRD_000999 C64  H110 SING N N 198 
PRD_000999 C65  O14  DOUB N N 199 
PRD_000999 N20  C66  SING N N 200 
PRD_000999 N20  H111 SING N N 201 
PRD_000999 C66  C67  SING N N 202 
PRD_000999 C66  C68  SING N N 203 
PRD_000999 C66  H112 SING N N 204 
PRD_000999 C67  O15  DOUB N N 205 
PRD_000999 C68  C69  SING N N 206 
PRD_000999 C68  H113 SING N N 207 
PRD_000999 C68  H114 SING N N 208 
PRD_000999 C69  O16  DOUB N N 209 
PRD_000999 C69  O17  SING N N 210 
PRD_000999 O17  H115 SING N N 211 
PRD_000999 N21  C70  SING N N 212 
PRD_000999 N21  H116 SING N N 213 
PRD_000999 C70  C71  SING N N 214 
PRD_000999 C70  C72  SING N N 215 
PRD_000999 C70  H117 SING N N 216 
PRD_000999 C71  O18  DOUB N N 217 
PRD_000999 C72  C73  SING N N 218 
PRD_000999 C72  H118 SING N N 219 
PRD_000999 C72  H119 SING N N 220 
PRD_000999 C73  C74  SING N N 221 
PRD_000999 C73  H120 SING N N 222 
PRD_000999 C73  H121 SING N N 223 
PRD_000999 C74  O19  DOUB N N 224 
PRD_000999 C74  O20  SING N N 225 
PRD_000999 O20  H122 SING N N 226 
PRD_000999 N22  C75  SING N N 227 
PRD_000999 N22  H123 SING N N 228 
PRD_000999 C75  C76  SING N N 229 
PRD_000999 C75  C83  SING N N 230 
PRD_000999 C75  H124 SING N N 231 
PRD_000999 C76  C77  SING N N 232 
PRD_000999 C76  H125 SING N N 233 
PRD_000999 C76  H126 SING N N 234 
PRD_000999 C77  C78  DOUB Y N 235 
PRD_000999 C77  C82  SING Y N 236 
PRD_000999 C78  C79  SING Y N 237 
PRD_000999 C78  H127 SING N N 238 
PRD_000999 C79  C80  DOUB Y N 239 
PRD_000999 C79  H128 SING N N 240 
PRD_000999 C80  C81  SING Y N 241 
PRD_000999 C80  H129 SING N N 242 
PRD_000999 C81  C82  DOUB Y N 243 
PRD_000999 C81  H130 SING N N 244 
PRD_000999 C82  H131 SING N N 245 
PRD_000999 C83  C84  SING N N 246 
PRD_000999 C83  H132 SING N N 247 
PRD_000999 C83  H133 SING N N 248 
PRD_000999 C84  O21  DOUB N N 249 
PRD_000999 N23  C85  SING N N 250 
PRD_000999 N23  H134 SING N N 251 
PRD_000999 C85  C86  SING N N 252 
PRD_000999 C85  C87  SING N N 253 
PRD_000999 C85  H135 SING N N 254 
PRD_000999 C86  O22  DOUB N N 255 
PRD_000999 C87  C88  SING N N 256 
PRD_000999 C87  H136 SING N N 257 
PRD_000999 C87  H137 SING N N 258 
PRD_000999 C88  O23  DOUB N N 259 
PRD_000999 C88  N24  SING N N 260 
PRD_000999 N24  H138 SING N N 261 
PRD_000999 N24  H139 SING N N 262 
PRD_000999 N25  C89  SING N N 263 
PRD_000999 N25  H140 SING N N 264 
PRD_000999 C89  C90  SING N N 265 
PRD_000999 C89  C91  SING N N 266 
PRD_000999 C89  H141 SING N N 267 
PRD_000999 C90  O24  DOUB N N 268 
PRD_000999 C91  H142 SING N N 269 
PRD_000999 C91  H143 SING N N 270 
PRD_000999 C91  H144 SING N N 271 
PRD_000999 N26  C92  SING N N 272 
PRD_000999 N26  H145 SING N N 273 
PRD_000999 C92  C93  SING N N 274 
PRD_000999 C92  C94  SING N N 275 
PRD_000999 C92  H146 SING N N 276 
PRD_000999 C93  O25  DOUB N N 277 
PRD_000999 C94  C95  SING N N 278 
PRD_000999 C94  H147 SING N N 279 
PRD_000999 C94  H148 SING N N 280 
PRD_000999 C95  C96  DOUB Y N 281 
PRD_000999 C95  C97  SING Y N 282 
PRD_000999 C96  C98  SING Y N 283 
PRD_000999 C96  H149 SING N N 284 
PRD_000999 C97  C99  DOUB Y N 285 
PRD_000999 C97  H150 SING N N 286 
PRD_000999 C98  C100 DOUB Y N 287 
PRD_000999 C98  H151 SING N N 288 
PRD_000999 C99  C100 SING Y N 289 
PRD_000999 C99  H152 SING N N 290 
PRD_000999 C100 O26  SING N N 291 
PRD_000999 O26  H153 SING N N 292 
PRD_000999 O27  C101 DOUB N N 293 
PRD_000999 C101 C102 SING N N 294 
PRD_000999 C102 C103 SING N N 295 
PRD_000999 C102 H154 SING N N 296 
PRD_000999 C102 H155 SING N N 297 
PRD_000999 C103 C104 SING N N 298 
PRD_000999 C103 N27  SING N N 299 
PRD_000999 C103 H156 SING N N 300 
PRD_000999 N27  H157 SING N N 301 
PRD_000999 C104 C105 SING N N 302 
PRD_000999 C104 H158 SING N N 303 
PRD_000999 C104 H159 SING N N 304 
PRD_000999 C105 C106 DOUB Y N 305 
PRD_000999 C105 C110 SING Y N 306 
PRD_000999 C106 C107 SING Y N 307 
PRD_000999 C106 H160 SING N N 308 
PRD_000999 C107 C108 DOUB Y N 309 
PRD_000999 C107 H161 SING N N 310 
PRD_000999 C108 C109 SING Y N 311 
PRD_000999 C108 O28  SING N N 312 
PRD_000999 O28  H162 SING N N 313 
PRD_000999 C109 C110 DOUB Y N 314 
PRD_000999 C109 H163 SING N N 315 
PRD_000999 C110 H164 SING N N 316 
PRD_000999 N28  H165 SING N N 317 
PRD_000999 N28  H166 SING N N 318 
PRD_000999 C2   N2   SING N N 319 
PRD_000999 C18  N4   SING N N 320 
PRD_000999 C20  N5   SING N N 321 
PRD_000999 C26  N6   SING N N 322 
PRD_000999 C29  N8   SING N N 323 
PRD_000999 C38  N9   SING N N 324 
PRD_000999 C40  N10  SING N N 325 
PRD_000999 C46  N14  SING N N 326 
PRD_000999 C52  N18  SING N N 327 
PRD_000999 C57  N19  SING N N 328 
PRD_000999 C65  N20  SING N N 329 
PRD_000999 C67  N21  SING N N 330 
PRD_000999 C71  N22  SING N N 331 
PRD_000999 C84  N23  SING N N 332 
PRD_000999 C86  N25  SING N N 333 
PRD_000999 C90  N26  SING N N 334 
PRD_000999 C93  N27  SING N N 335 
PRD_000999 C101 N28  SING N N 336 
# 
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_000999 InChI            InChI                1.03  
;InChI=1S/C110H164N28O28/c1-11-58(6)79(53-87(144)122-56-91(148)131-83(54-94(153)154)106(164)135-78(37-40-93(151)152)100(158)127-69(44-63-21-15-14-16-22-63)50-89(146)130-82(52-86(113)143)103(161)123-61(9)98(156)137-81(46-65-29-34-72(140)35-30-65)104(162)126-68(48-85(112)142)45-64-27-32-71(139)33-28-64)136-102(160)76(26-20-42-120-110(117)118)133-101(159)75(25-19-41-119-109(115)116)134-105(163)80(43-57(4)5)129-88(145)49-67(31-39-92(149)150)125-99(157)77(36-38-84(111)141)132-97(155)62(10)124-108(166)96(60(8)13-3)138-90(147)51-70(128-107(165)95(114)59(7)12-2)47-66-55-121-74-24-18-17-23-73(66)74/h14-18,21-24,27-30,32-35,55,57-62,67-70,75-83,95-96,121,139-140H,11-13,19-20,25-26,31,36-54,56,114H2,1-10H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,122,144)(H,123,161)(H,124,166)(H,125,157)(H,126,162)(H,127,158)(H,128,165)(H,129,145)(H,130,146)(H,131,148)(H,132,155)(H,133,159)(H,134,163)(H,135,164)(H,136,160)(H,137,156)(H,138,147)(H,149,150)(H,151,152)(H,153,154)(H4,115,116,119)(H4,117,118,120)/p+2/t58-,59?,60?,61-,62?,67?,68+,69+,70?,75?,76?,77?,78+,79?,80?,81+,82?,83?,95?,96?/m1/s1
;
PRD_000999 InChIKey         InChI                1.03  KUPWQHORTIEWCK-VGISZJIQSA-P 
PRD_000999 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)Cc2ccc(O)cc2)Cc3ccccc3)[C@@H](C)CC)Cc4c[nH]c5ccccc45" 
PRD_000999 SMILES           CACTVS               3.370 "CC[CH](C)[CH](N)C(=O)N[CH](CC(=O)N[CH]([CH](C)CC)C(=O)N[CH](C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCC(O)=O)CC(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CC(=O)NCC(=O)N[CH](CC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CC(N)=O)Cc2ccc(O)cc2)Cc3ccccc3)[CH](C)CC)Cc4c[nH]c5ccccc45" 
PRD_000999 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](Cc3ccc(cc3)O)CC(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H]([C@@H](C)CC)N" 
PRD_000999 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(CC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)CC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(Cc3ccc(cc3)O)CC(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)CC(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)CC(Cc4c[nH]c5c4cccc5)NC(=O)C(C(C)CC)N" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000999 
_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        
;[[[(4S)-5-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(3R,4S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-(4-hydroxyphenyl)-4-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanylidene-1-phenyl-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-1-oxidanylidene-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(3S)-3-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
;
# 
