data_PRDCC_001014
# 
_chem_comp.id                                    PRD_001014 
_chem_comp.name                                  APO-monomer 
_chem_comp.formula                               "C115 H198 N39 O24" 
_chem_comp.formula_weight                        2511.050 
_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_001014 N1   N1   N 0 1 N N N ?       ?      ?       26.966  -1.376 1.652  ALC 1  N    polymer 1 1 1   ? ? ? 
PRD_001014 C1   C1   C 0 1 N N S ?       ?      ?       25.983  -1.027 0.619  ALC 1  CA   polymer 1 1 2   ? ? ? 
PRD_001014 C2   C2   C 0 1 N N N ?       ?      ?       25.428  0.346  0.898  ALC 1  C    polymer 1 1 3   ? ? ? 
PRD_001014 O1   O1   O 0 1 N N N ?       ?      ?       26.037  1.113  1.612  ALC 1  O    polymer 1 1 4   ? ? ? 
PRD_001014 C3   C3   C 0 1 N N N ?       ?      ?       26.660  -1.034 -0.753 ALC 1  CB   polymer 1 1 5   ? ? ? 
PRD_001014 C4   C4   C 0 1 N N N ?       ?      ?       27.113  -2.456 -1.091 ALC 1  CG   polymer 1 1 6   ? ? ? 
PRD_001014 C5   C5   C 0 1 N N N ?       ?      ?       25.885  -3.350 -1.278 ALC 1  CD2  polymer 1 1 7   ? ? ? 
PRD_001014 C6   C6   C 0 1 N N N ?       ?      ?       26.338  -4.772 -1.616 ALC 1  CE2  polymer 1 1 8   ? ? ? 
PRD_001014 C7   C7   C 0 1 N N N ?       ?      ?       27.157  -4.753 -2.908 ALC 1  CZ   polymer 1 1 9   ? ? ? 
PRD_001014 C8   C8   C 0 1 N N N ?       ?      ?       28.384  -3.859 -2.721 ALC 1  CE1  polymer 1 1 10  ? ? ? 
PRD_001014 C9   C9   C 0 1 N N N ?       ?      ?       27.932  -2.437 -2.383 ALC 1  CD1  polymer 1 1 11  ? ? ? 
PRD_001014 N2   N2   N 0 1 N N N ?       ?      ?       24.253  0.721  0.353  ARG 2  N    polymer 1 1 12  ? ? ? 
PRD_001014 C10  C10  C 0 1 N N S ?       ?      ?       23.713  2.056  0.624  ARG 2  CA   polymer 1 1 13  ? ? ? 
PRD_001014 C11  C11  C 0 1 N N N ?       ?      ?       22.797  2.465  -0.501 ARG 2  C    polymer 1 1 14  ? ? ? 
PRD_001014 O2   O2   O 0 1 N N N ?       ?      ?       22.614  1.716  -1.436 ARG 2  O    polymer 1 1 15  ? ? ? 
PRD_001014 C12  C12  C 0 1 N N N ?       ?      ?       22.929  2.032  1.938  ARG 2  CB   polymer 1 1 16  ? ? ? 
PRD_001014 C13  C13  C 0 1 N N N ?       ?      ?       23.884  1.738  3.096  ARG 2  CG   polymer 1 1 17  ? ? ? 
PRD_001014 C14  C14  C 0 1 N N N ?       ?      ?       23.099  1.714  4.410  ARG 2  CD   polymer 1 1 18  ? ? ? 
PRD_001014 N3   N3   N 0 1 N N N ?       ?      ?       24.014  1.434  5.519  ARG 2  NE   polymer 1 1 19  ? ? ? 
PRD_001014 C15  C15  C 0 1 N N N ?       ?      ?       23.535  1.363  6.799  ARG 2  CZ   polymer 1 1 20  ? ? ? 
PRD_001014 N4   N4   N 0 1 N N N ?       ?      ?       22.238  1.549  7.036  ARG 2  NH1  polymer 1 1 21  ? ? ? 
PRD_001014 N5   N5   N 1 1 N N N ?       ?      ?       24.366  1.107  7.808  ARG 2  NH2  polymer 1 1 22  ? ? ? 
PRD_001014 N6   N6   N 0 1 N N N ?       ?      ?       22.182  3.664  -0.466 PRO 3  N    polymer 1 1 23  ? ? ? 
PRD_001014 C16  C16  C 0 1 N N S ?       ?      ?       21.268  4.187  -1.492 PRO 3  CA   polymer 1 1 24  ? ? ? 
PRD_001014 C17  C17  C 0 1 N N N ?       ?      ?       20.061  3.292  -1.607 PRO 3  C    polymer 1 1 25  ? ? ? 
PRD_001014 O3   O3   O 0 1 N N N ?       ?      ?       19.966  2.308  -0.904 PRO 3  O    polymer 1 1 26  ? ? ? 
PRD_001014 C18  C18  C 0 1 N N N ?       ?      ?       20.833  5.598  -1.041 PRO 3  CB   polymer 1 1 27  ? ? ? 
PRD_001014 C19  C19  C 0 1 N N N ?       ?      ?       21.968  6.018  -0.070 PRO 3  CG   polymer 1 1 28  ? ? ? 
PRD_001014 C20  C20  C 0 1 N N N ?       ?      ?       22.310  4.665  0.608  PRO 3  CD   polymer 1 1 29  ? ? ? 
PRD_001014 N7   N7   N 0 1 N N N ?       ?      ?       19.087  3.584  -2.492 ASP 4  N    polymer 1 1 30  ? ? ? 
PRD_001014 C21  C21  C 0 1 N N S ?       ?      ?       17.865  2.777  -2.529 ASP 4  CA   polymer 1 1 31  ? ? ? 
PRD_001014 C22  C22  C 0 1 N N N ?       ?      ?       16.906  3.271  -1.476 ASP 4  C    polymer 1 1 32  ? ? ? 
PRD_001014 O4   O4   O 0 1 N N N ?       ?      ?       17.214  4.204  -0.765 ASP 4  O    polymer 1 1 33  ? ? ? 
PRD_001014 C23  C23  C 0 1 N N N ?       ?      ?       17.214  2.900  -3.908 ASP 4  CB   polymer 1 1 34  ? ? ? 
PRD_001014 C24  C24  C 0 1 N N N ?       ?      ?       18.123  2.296  -4.947 ASP 4  CG   polymer 1 1 35  ? ? ? 
PRD_001014 O5   O5   O 0 1 N N N ?       ?      ?       19.132  1.724  -4.609 ASP 4  OD1  polymer 1 1 36  ? ? ? 
PRD_001014 O6   O6   O 0 1 N N N ?       ?      ?       17.812  2.394  -6.249 ASP 4  OD2  polymer 1 1 37  ? ? ? 
PRD_001014 N8   N8   N 0 1 N N N ?       ?      ?       15.707  2.675  -1.324 LYS 5  N    polymer 1 1 38  ? ? ? 
PRD_001014 C25  C25  C 0 1 N N S ?       ?      ?       14.775  3.154  -0.300 LYS 5  CA   polymer 1 1 39  ? ? ? 
PRD_001014 C26  C26  C 0 1 N N N ?       ?      ?       13.365  2.799  -0.698 LYS 5  C    polymer 1 1 40  ? ? ? 
PRD_001014 O7   O7   O 0 1 N N N ?       ?      ?       13.160  2.204  -1.735 LYS 5  O    polymer 1 1 41  ? ? ? 
PRD_001014 C27  C27  C 0 1 N N N ?       ?      ?       15.107  2.496  1.040  LYS 5  CB   polymer 1 1 42  ? ? ? 
PRD_001014 C28  C28  C 0 1 N N N ?       ?      ?       16.490  2.956  1.505  LYS 5  CG   polymer 1 1 43  ? ? ? 
PRD_001014 C29  C29  C 0 1 N N N ?       ?      ?       16.823  2.298  2.846  LYS 5  CD   polymer 1 1 44  ? ? ? 
PRD_001014 C30  C30  C 0 1 N N N ?       ?      ?       18.206  2.757  3.311  LYS 5  CE   polymer 1 1 45  ? ? ? 
PRD_001014 N9   N9   N 1 1 N N N ?       ?      ?       18.525  2.126  4.598  LYS 5  NZ   polymer 1 1 46  ? ? ? 
PRD_001014 N10  N10  N 0 1 N N N ?       ?      ?       12.334  3.143  0.098  PRO 6  N    polymer 1 1 47  ? ? ? 
PRD_001014 C31  C31  C 0 1 N N S ?       ?      ?       10.915  2.861  -0.168 PRO 6  CA   polymer 1 1 48  ? ? ? 
PRD_001014 C32  C32  C 0 1 N N N ?       ?      ?       10.693  1.372  -0.235 PRO 6  C    polymer 1 1 49  ? ? ? 
PRD_001014 O8   O8   O 0 1 N N N ?       ?      ?       11.625  0.612  -0.077 PRO 6  O    polymer 1 1 50  ? ? ? 
PRD_001014 C33  C33  C 0 1 N N N ?       ?      ?       10.102  3.461  0.998  PRO 6  CB   polymer 1 1 51  ? ? ? 
PRD_001014 C34  C34  C 0 1 N N N ?       ?      ?       11.060  4.540  1.570  PRO 6  CG   polymer 1 1 52  ? ? ? 
PRD_001014 C35  C35  C 0 1 N N N ?       ?      ?       12.441  3.858  1.382  PRO 6  CD   polymer 1 1 53  ? ? ? 
PRD_001014 N11  N11  N 0 1 N N N -45.992 29.784 -22.393 9.459   0.885  -0.470 ARG 7  N    polymer 1 1 54  ? ? ? 
PRD_001014 C36  C36  C 0 1 N N S -45.456 31.018 -21.752 9.242   -0.563 -0.536 ARG 7  CA   polymer 1 1 55  ? ? ? 
PRD_001014 C37  C37  C 0 1 N N N -44.452 30.621 -20.659 8.025   -0.852 -1.375 ARG 7  C    polymer 1 1 56  ? ? ? 
PRD_001014 O9   O9   O 0 1 N N N -44.788 29.847 -19.729 7.137   -0.029 -1.459 ARG 7  O    polymer 1 1 57  ? ? ? 
PRD_001014 C38  C38  C 0 1 N N N -46.589 31.892 -21.166 9.030   -1.111 0.877  ARG 7  CB   polymer 1 1 58  ? ? ? 
PRD_001014 C39  C39  C 0 1 N N N -46.212 33.371 -21.087 10.325  -0.970 1.679  ARG 7  CG   polymer 1 1 59  ? ? ? 
PRD_001014 C40  C40  C 0 1 N N N -46.071 33.904 -22.505 10.112  -1.518 3.092  ARG 7  CD   polymer 1 1 60  ? ? ? 
PRD_001014 N12  N12  N 0 1 N N N -47.086 34.902 -22.847 11.352  -1.383 3.860  ARG 7  NE   polymer 1 1 61  ? ? ? 
PRD_001014 C41  C41  C 0 1 N N N -47.352 35.335 -24.082 11.402  -1.808 5.159  ARG 7  CZ   polymer 1 1 62  ? ? ? 
PRD_001014 N13  N13  N 0 1 N N N -48.261 36.277 -24.254 10.322  -2.345 5.726  ARG 7  NH1  polymer 1 1 63  ? ? ? 
PRD_001014 N14  N14  N 1 1 N N N -46.719 34.841 -25.147 12.529  -1.686 5.857  ARG 7  NH2  polymer 1 1 64  ? ? ? 
PRD_001014 N15  N15  N 0 1 N N N -43.192 31.079 -20.780 7.922   -2.024 -2.032 PRO 8  N    polymer 1 1 65  ? ? ? 
PRD_001014 C42  C42  C 0 1 N N S -42.475 30.530 -19.633 6.844   -2.394 -2.961 PRO 8  CA   polymer 1 1 66  ? ? ? 
PRD_001014 C43  C43  C 0 1 N N N -42.589 31.519 -18.516 5.516   -2.349 -2.250 PRO 8  C    polymer 1 1 67  ? ? ? 
PRD_001014 O10  O10  O 0 1 N N N -43.032 32.706 -18.711 5.473   -2.115 -1.061 PRO 8  O    polymer 1 1 68  ? ? ? 
PRD_001014 C44  C44  C 0 1 N N N -41.030 30.284 -20.159 7.130   -3.830 -3.447 PRO 8  CB   polymer 1 1 69  ? ? ? 
PRD_001014 C45  C45  C 0 1 N N N -41.156 30.426 -21.654 8.046   -4.398 -2.331 PRO 8  CG   polymer 1 1 70  ? ? ? 
PRD_001014 C46  C46  C 0 1 N N N -42.254 31.465 -21.850 8.875   -3.145 -1.944 PRO 8  CD   polymer 1 1 71  ? ? ? 
PRD_001014 N16  N16  N 0 1 N N N -42.361 31.019 -17.320 4.377   -2.568 -2.936 TYR 9  N    polymer 1 1 72  ? ? ? 
PRD_001014 C47  C47  C 0 1 N N S -42.473 31.884 -16.183 3.080   -2.385 -2.279 TYR 9  CA   polymer 1 1 73  ? ? ? 
PRD_001014 C48  C48  C 0 1 N N N -41.134 32.319 -15.710 2.174   -3.538 -2.626 TYR 9  C    polymer 1 1 74  ? ? ? 
PRD_001014 O11  O11  O 0 1 N N N -40.140 31.546 -15.655 2.572   -4.425 -3.351 TYR 9  O    polymer 1 1 75  ? ? ? 
PRD_001014 C49  C49  C 0 1 N N N -43.150 31.155 -15.062 2.447   -1.076 -2.756 TYR 9  CB   polymer 1 1 76  ? ? ? 
PRD_001014 C50  C50  C 0 1 Y N N -44.593 30.881 -15.306 3.270   0.087  -2.268 TYR 9  CG   polymer 1 1 77  ? ? ? 
PRD_001014 C51  C51  C 0 1 Y N N -45.534 31.908 -15.340 4.236   0.641  -3.088 TYR 9  CD1  polymer 1 1 78  ? ? ? 
PRD_001014 C52  C52  C 0 1 Y N N -45.015 29.577 -15.438 3.055   0.604  -1.004 TYR 9  CD2  polymer 1 1 79  ? ? ? 
PRD_001014 C53  C53  C 0 1 Y N N -46.907 31.619 -15.525 4.993   1.708  -2.643 TYR 9  CE1  polymer 1 1 80  ? ? ? 
PRD_001014 C54  C54  C 0 1 Y N N -46.350 29.266 -15.623 3.809   1.671  -0.554 TYR 9  CE2  polymer 1 1 81  ? ? ? 
PRD_001014 C55  C55  C 0 1 Y N N -47.299 30.277 -15.667 4.783   2.224  -1.373 TYR 9  CZ   polymer 1 1 82  ? ? ? 
PRD_001014 O12  O12  O 0 1 N N N -48.649 29.912 -15.844 5.526   3.273  -0.933 TYR 9  OH   polymer 1 1 83  ? ? ? 
PRD_001014 N17  N17  N 0 1 N N N -41.055 33.567 -15.341 0.921   -3.583 -2.132 LEU 10 N    polymer 1 1 84  ? ? ? 
PRD_001014 C56  C56  C 0 1 N N S -39.843 33.995 -14.634 0.040   -4.703 -2.470 LEU 10 CA   polymer 1 1 85  ? ? ? 
PRD_001014 C57  C57  C 0 1 N N N -39.717 33.410 -13.213 -1.397  -4.267 -2.347 LEU 10 C    polymer 1 1 86  ? ? ? 
PRD_001014 O13  O13  O 0 1 N N N -40.677 32.894 -12.645 -1.697  -3.375 -1.582 LEU 10 O    polymer 1 1 87  ? ? ? 
PRD_001014 C58  C58  C 0 1 N N N -39.754 35.515 -14.574 0.303   -5.866 -1.511 LEU 10 CB   polymer 1 1 88  ? ? ? 
PRD_001014 C59  C59  C 0 1 N N N -39.611 36.066 -15.997 1.713   -6.412 -1.746 LEU 10 CG   polymer 1 1 89  ? ? ? 
PRD_001014 C60  C60  C 0 1 N N N -39.816 37.596 -16.018 2.023   -7.491 -0.706 LEU 10 CD1  polymer 1 1 90  ? ? ? 
PRD_001014 C61  C61  C 0 1 N N N -38.222 35.712 -16.526 1.799   -7.017 -3.149 LEU 10 CD2  polymer 1 1 91  ? ? ? 
PRD_001014 N18  N18  N 0 1 N N N -38.505 33.467 -12.622 -2.350  -4.868 -3.088 PRO 11 N    polymer 1 1 92  ? ? ? 
PRD_001014 C62  C62  C 0 1 N N S -38.408 32.873 -11.301 -3.766  -4.478 -3.142 PRO 11 CA   polymer 1 1 93  ? ? ? 
PRD_001014 C63  C63  C 0 1 N N N -39.315 33.563 -10.263 -4.376  -4.569 -1.767 PRO 11 C    polymer 1 1 94  ? ? ? 
PRD_001014 O14  O14  O 0 1 N N N -39.703 34.738 -10.432 -3.699  -4.924 -0.826 PRO 11 O    polymer 1 1 95  ? ? ? 
PRD_001014 C64  C64  C 0 1 N N N -36.909 33.053 -10.931 -4.476  -5.462 -4.096 PRO 11 CB   polymer 1 1 96  ? ? ? 
PRD_001014 C65  C65  C 0 1 N N N -36.211 33.100 -12.290 -3.535  -6.696 -4.086 PRO 11 CG   polymer 1 1 97  ? ? ? 
PRD_001014 C66  C66  C 0 1 N N N -37.181 33.819 -13.202 -2.142  -6.021 -3.982 PRO 11 CD   polymer 1 1 98  ? ? ? 
PRD_001014 N19  N19  N 0 1 N N N -39.695 32.787 -9.234  -5.674  -4.255 -1.583 ARG 12 N    polymer 1 1 99  ? ? ? 
PRD_001014 C67  C67  C 0 1 N N S -40.545 33.305 -8.154  -6.266  -4.343 -0.246 ARG 12 CA   polymer 1 1 100 ? ? ? 
PRD_001014 C68  C68  C 0 1 N N N -39.667 34.234 -7.305  -7.753  -4.553 -0.369 ARG 12 C    polymer 1 1 101 ? ? ? 
PRD_001014 O15  O15  O 0 1 N N N -38.446 34.297 -7.530  -8.338  -4.182 -1.365 ARG 12 O    polymer 1 1 102 ? ? ? 
PRD_001014 C69  C69  C 0 1 N N N -41.163 32.121 -7.358  -5.996  -3.045 0.518  ARG 12 CB   polymer 1 1 103 ? ? ? 
PRD_001014 C70  C70  C 0 1 N N N -42.392 31.513 -8.038  -4.494  -2.908 0.774  ARG 12 CG   polymer 1 1 104 ? ? ? 
PRD_001014 C71  C71  C 0 1 N N N -42.671 30.138 -7.439  -4.223  -1.610 1.538  ARG 12 CD   polymer 1 1 105 ? ? ? 
PRD_001014 N20  N20  N 0 1 N N N -41.557 29.203 -7.653  -2.785  -1.479 1.784  ARG 12 NE   polymer 1 1 106 ? ? ? 
PRD_001014 C72  C72  C 0 1 N N N -41.601 27.881 -7.477  -2.303  -0.389 2.456  ARG 12 CZ   polymer 1 1 107 ? ? ? 
PRD_001014 N21  N21  N 0 1 N N N -42.717 27.289 -7.019  -3.141  0.552  2.887  ARG 12 NH1  polymer 1 1 108 ? ? ? 
PRD_001014 N22  N22  N 1 1 N N N -40.518 27.136 -7.769  -0.995  -0.270 2.679  ARG 12 NH2  polymer 1 1 109 ? ? ? 
PRD_001014 N23  N23  N 0 1 N N N -40.270 35.030 -6.408  -8.434  -5.153 0.628  PRO 13 N    polymer 1 1 110 ? ? ? 
PRD_001014 C73  C73  C 0 1 N N S -39.469 35.989 -5.599  -9.860  -5.507 0.600  PRO 13 CA   polymer 1 1 111 ? ? ? 
PRD_001014 C74  C74  C 0 1 N N N -38.483 35.267 -4.665  -10.692 -4.267 0.393  PRO 13 C    polymer 1 1 112 ? ? ? 
PRD_001014 O16  O16  O 0 1 N N N -38.744 34.097 -4.336  -10.153 -3.187 0.279  PRO 13 O    polymer 1 1 113 ? ? ? 
PRD_001014 C75  C75  C 0 1 N N N -40.531 36.690 -4.732  -10.201 -6.146 1.963  PRO 13 CB   polymer 1 1 114 ? ? ? 
PRD_001014 C76  C76  C 0 1 N N N -41.794 36.537 -5.487  -9.083  -5.602 2.891  PRO 13 CG   polymer 1 1 115 ? ? ? 
PRD_001014 C77  C77  C 0 1 N N N -41.727 35.203 -6.210  -7.869  -5.568 1.925  PRO 13 CD   polymer 1 1 116 ? ? ? 
PRD_001014 N24  N24  N 0 1 N N N ?       ?      ?       -12.035 -4.359 0.335  ARG 14 N    polymer 1 1 117 ? ? ? 
PRD_001014 C78  C78  C 0 1 N N S ?       ?      ?       -12.844 -3.154 0.134  ARG 14 CA   polymer 1 1 118 ? ? ? 
PRD_001014 C79  C79  C 0 1 N N N ?       ?      ?       -14.162 -3.532 -0.492 ARG 14 C    polymer 1 1 119 ? ? ? 
PRD_001014 O17  O17  O 0 1 N N N ?       ?      ?       -14.517 -4.692 -0.504 ARG 14 O    polymer 1 1 120 ? ? ? 
PRD_001014 C80  C80  C 0 1 N N N ?       ?      ?       -13.095 -2.478 1.483  ARG 14 CB   polymer 1 1 121 ? ? ? 
PRD_001014 C81  C81  C 0 1 N N N ?       ?      ?       -11.776 -1.935 2.035  ARG 14 CG   polymer 1 1 122 ? ? ? 
PRD_001014 C82  C82  C 0 1 N N N ?       ?      ?       -12.046 -1.144 3.317  ARG 14 CD   polymer 1 1 123 ? ? ? 
PRD_001014 N25  N25  N 0 1 N N N ?       ?      ?       -10.774 -0.724 3.909  ARG 14 NE   polymer 1 1 124 ? ? ? 
PRD_001014 C83  C83  C 0 1 N N N ?       ?      ?       -10.765 0.002  5.069  ARG 14 CZ   polymer 1 1 125 ? ? ? 
PRD_001014 N26  N26  N 0 1 N N N ?       ?      ?       -11.914 0.325  5.660  ARG 14 NH1  polymer 1 1 126 ? ? ? 
PRD_001014 N27  N27  N 1 1 N N N ?       ?      ?       -9.608  0.384  5.606  ARG 14 NH2  polymer 1 1 127 ? ? ? 
PRD_001014 N28  N28  N 0 1 N N N ?       ?      ?       -14.946 -2.581 -1.038 PRO 15 N    polymer 1 1 128 ? ? ? 
PRD_001014 C84  C84  C 0 1 N N S ?       ?      ?       -16.296 -2.792 -1.581 PRO 15 CA   polymer 1 1 129 ? ? ? 
PRD_001014 C85  C85  C 0 1 N N N ?       ?      ?       -17.216 -3.278 -0.491 PRO 15 C    polymer 1 1 130 ? ? ? 
PRD_001014 O18  O18  O 0 1 N N N ?       ?      ?       -16.879 -3.191 0.670  PRO 15 O    polymer 1 1 131 ? ? ? 
PRD_001014 C86  C86  C 0 1 N N N ?       ?      ?       -16.790 -1.432 -2.118 PRO 15 CB   polymer 1 1 132 ? ? ? 
PRD_001014 C87  C87  C 0 1 N N N ?       ?      ?       -15.470 -0.653 -2.361 PRO 15 CG   polymer 1 1 133 ? ? ? 
PRD_001014 C88  C88  C 0 1 N N N ?       ?      ?       -14.594 -1.157 -1.184 PRO 15 CD   polymer 1 1 134 ? ? ? 
PRD_001014 N29  N29  N 0 1 N N N ?       ?      ?       -18.414 -3.808 -0.808 PRO 16 N    polymer 1 1 135 ? ? ? 
PRD_001014 C89  C89  C 0 1 N N S ?       ?      ?       -19.361 -4.413 0.140  PRO 16 CA   polymer 1 1 136 ? ? ? 
PRD_001014 C90  C90  C 0 1 N N N ?       ?      ?       -19.803 -3.385 1.149  PRO 16 C    polymer 1 1 137 ? ? ? 
PRD_001014 O19  O19  O 0 1 N N N ?       ?      ?       -20.189 -3.736 2.244  PRO 16 O    polymer 1 1 138 ? ? ? 
PRD_001014 C91  C91  C 0 1 N N N ?       ?      ?       -20.576 -4.904 -0.676 PRO 16 CB   polymer 1 1 139 ? ? ? 
PRD_001014 C92  C92  C 0 1 N N N ?       ?      ?       -19.994 -5.057 -2.106 PRO 16 CG   polymer 1 1 140 ? ? ? 
PRD_001014 C93  C93  C 0 1 N N N ?       ?      ?       -18.994 -3.872 -2.162 PRO 16 CD   polymer 1 1 141 ? ? ? 
PRD_001014 N30  N30  N 0 1 N N N ?       ?      ?       -19.771 -2.075 0.835  ARG 17 N    polymer 1 1 142 ? ? ? 
PRD_001014 C94  C94  C 0 1 N N S ?       ?      ?       -20.096 -1.069 1.849  ARG 17 CA   polymer 1 1 143 ? ? ? 
PRD_001014 C95  C95  C 0 1 N N N ?       ?      ?       -19.177 0.115  1.697  ARG 17 C    polymer 1 1 144 ? ? ? 
PRD_001014 O20  O20  O 0 1 N N N ?       ?      ?       -18.333 0.119  0.826  ARG 17 O    polymer 1 1 145 ? ? ? 
PRD_001014 C96  C96  C 0 1 N N N ?       ?      ?       -21.546 -0.616 1.671  ARG 17 CB   polymer 1 1 146 ? ? ? 
PRD_001014 C97  C97  C 0 1 N N N ?       ?      ?       -22.486 -1.794 1.938  ARG 17 CG   polymer 1 1 147 ? ? ? 
PRD_001014 C98  C98  C 0 1 N N N ?       ?      ?       -23.933 -1.355 1.706  ARG 17 CD   polymer 1 1 148 ? ? ? 
PRD_001014 N31  N31  N 0 1 N N N ?       ?      ?       -24.839 -2.445 2.073  ARG 17 NE   polymer 1 1 149 ? ? ? 
PRD_001014 C99  C99  C 0 1 N N N ?       ?      ?       -26.184 -2.321 1.855  ARG 17 CZ   polymer 1 1 150 ? ? ? 
PRD_001014 N32  N32  N 0 1 N N N ?       ?      ?       -26.682 -1.169 1.407  ARG 17 NH1  polymer 1 1 151 ? ? ? 
PRD_001014 N33  N33  N 1 1 N N N ?       ?      ?       -26.995 -3.350 2.091  ARG 17 NH2  polymer 1 1 152 ? ? ? 
PRD_001014 N34  N34  N 0 1 N N N ?       ?      ?       -19.293 1.169  2.528  PRO 18 N    polymer 1 1 153 ? ? ? 
PRD_001014 C100 C100 C 0 1 N N S ?       ?      ?       -18.466 2.384  2.491  PRO 18 CA   polymer 1 1 154 ? ? ? 
PRD_001014 C101 C101 C 0 1 N N N ?       ?      ?       -18.646 3.087  1.170  PRO 18 C    polymer 1 1 155 ? ? ? 
PRD_001014 O21  O21  O 0 1 N N N ?       ?      ?       -19.392 2.624  0.334  PRO 18 O    polymer 1 1 156 ? ? ? 
PRD_001014 C102 C102 C 0 1 N N N ?       ?      ?       -18.942 3.297  3.641  PRO 18 CB   polymer 1 1 157 ? ? ? 
PRD_001014 C103 C103 C 0 1 N N N ?       ?      ?       -19.631 2.303  4.612  PRO 18 CG   polymer 1 1 158 ? ? ? 
PRD_001014 C104 C104 C 0 1 N N N ?       ?      ?       -20.274 1.299  3.620  PRO 18 CD   polymer 1 1 159 ? ? ? 
PRD_001014 N35  N35  N 0 1 N N N ?       ?      ?       -17.978 4.230  0.919  VAL 19 N    polymer 1 1 160 ? ? ? 
PRD_001014 C105 C105 C 0 1 N N S ?       ?      ?       -18.153 4.914  -0.366 VAL 19 CA   polymer 1 1 161 ? ? ? 
PRD_001014 C106 C106 C 0 1 N N N ?       ?      ?       -17.842 6.379  -0.201 VAL 19 C    polymer 1 1 162 ? ? ? 
PRD_001014 O22  O22  O 0 1 N N N ?       ?      ?       -17.380 6.788  0.843  VAL 19 O    polymer 1 1 163 ? ? ? 
PRD_001014 C107 C107 C 0 1 N N N ?       ?      ?       -17.206 4.304  -1.401 VAL 19 CB   polymer 1 1 164 ? ? ? 
PRD_001014 C108 C108 C 0 1 N N N ?       ?      ?       -15.770 4.366  -0.877 VAL 19 CG1  polymer 1 1 165 ? ? ? 
PRD_001014 C109 C109 C 0 1 N N N ?       ?      ?       -17.595 2.846  -1.652 VAL 19 CG2  polymer 1 1 166 ? ? ? 
PRD_001014 N36  N36  N 0 1 N N N ?       ?      ?       -18.077 7.236  -1.215 ARG 20 N    polymer 1 1 167 ? ? ? 
PRD_001014 C110 C110 C 0 1 N N S ?       ?      ?       -17.879 8.674  -1.020 ARG 20 CA   polymer 1 1 168 ? ? ? 
PRD_001014 C111 C111 C 0 1 N N N ?       ?      ?       -16.431 9.018  -1.256 ARG 20 C    polymer 1 1 169 ? ? ? 
PRD_001014 O23  O23  O 0 1 N N N ?       ?      ?       -15.645 8.151  -1.558 ARG 20 O    polymer 1 1 170 ? ? ? 
PRD_001014 C112 C112 C 0 1 N N N ?       ?      ?       -18.755 9.448  -2.006 ARG 20 CB   polymer 1 1 171 ? ? ? 
PRD_001014 C113 C113 C 0 1 N N N ?       ?      ?       -20.229 9.196  -1.686 ARG 20 CG   polymer 1 1 172 ? ? ? 
PRD_001014 C114 C114 C 0 1 N N N ?       ?      ?       -21.106 9.970  -2.672 ARG 20 CD   polymer 1 1 173 ? ? ? 
PRD_001014 N37  N37  N 0 1 N N N ?       ?      ?       -22.518 9.729  -2.365 ARG 20 NE   polymer 1 1 174 ? ? ? 
PRD_001014 C115 C115 C 0 1 N N N ?       ?      ?       -23.493 10.321 -3.120 ARG 20 CZ   polymer 1 1 175 ? ? ? 
PRD_001014 N38  N38  N 0 1 N N N ?       ?      ?       -23.158 11.118 -4.134 ARG 20 NH1  polymer 1 1 176 ? ? ? 
PRD_001014 N39  N39  N 1 1 N N N ?       ?      ?       -24.776 10.102 -2.841 ARG 20 NH2  polymer 1 1 177 ? ? ? 
PRD_001014 O24  O24  O 0 1 N Y N ?       ?      ?       -16.014 10.288 -1.133 ARG 20 OXT  polymer 1 1 178 ? ? ? 
PRD_001014 H1   H1   H 0 1 N N N ?       ?      ?       27.729  -0.715 1.664  ALC 1  H    polymer 1 1 179 ? ? ? 
PRD_001014 H2   H2   H 0 1 N Y N ?       ?      ?       26.530  -1.441 2.560  ALC 1  H2   polymer 1 1 180 ? ? ? 
PRD_001014 H3   H3   H 0 1 N N N ?       ?      ?       25.172  -1.755 0.627  ALC 1  HA   polymer 1 1 181 ? ? ? 
PRD_001014 H4   H4   H 0 1 N N N ?       ?      ?       25.955  -0.688 -1.508 ALC 1  HB2  polymer 1 1 182 ? ? ? 
PRD_001014 H5   H5   H 0 1 N N N ?       ?      ?       27.526  -0.372 -0.734 ALC 1  HB3  polymer 1 1 183 ? ? ? 
PRD_001014 H6   H6   H 0 1 N N N ?       ?      ?       27.725  -2.845 -0.278 ALC 1  HG   polymer 1 1 184 ? ? ? 
PRD_001014 H7   H7   H 0 0 N N N ?       ?      ?       25.302  -3.364 -0.357 ALC 1  HD23 polymer 1 1 185 ? ? ? 
PRD_001014 H8   H8   H 0 0 N N N ?       ?      ?       25.273  -2.961 -2.091 ALC 1  HD22 polymer 1 1 186 ? ? ? 
PRD_001014 H9   H9   H 0 0 N N N ?       ?      ?       26.951  -5.162 -0.803 ALC 1  HE23 polymer 1 1 187 ? ? ? 
PRD_001014 H10  H10  H 0 0 N N N ?       ?      ?       25.463  -5.410 -1.749 ALC 1  HE22 polymer 1 1 188 ? ? ? 
PRD_001014 H11  H11  H 0 1 N N N ?       ?      ?       27.479  -5.767 -3.149 ALC 1  HZ3  polymer 1 1 189 ? ? ? 
PRD_001014 H12  H12  H 0 1 N N N ?       ?      ?       26.544  -4.364 -3.721 ALC 1  HZ2  polymer 1 1 190 ? ? ? 
PRD_001014 H13  H13  H 0 0 N N N ?       ?      ?       28.997  -4.248 -1.908 ALC 1  HE13 polymer 1 1 191 ? ? ? 
PRD_001014 H14  H14  H 0 0 N N N ?       ?      ?       28.967  -3.846 -3.642 ALC 1  HE12 polymer 1 1 192 ? ? ? 
PRD_001014 H15  H15  H 0 0 N N N ?       ?      ?       27.319  -2.048 -3.196 ALC 1  HD12 polymer 1 1 193 ? ? ? 
PRD_001014 H16  H16  H 0 0 N N N ?       ?      ?       28.806  -1.800 -2.250 ALC 1  HD13 polymer 1 1 194 ? ? ? 
PRD_001014 H17  H17  H 0 1 N N N ?       ?      ?       23.765  0.108  -0.218 ARG 2  H    polymer 1 1 195 ? ? ? 
PRD_001014 H18  H18  H 0 1 N N N ?       ?      ?       24.533  2.770  0.703  ARG 2  HA   polymer 1 1 196 ? ? ? 
PRD_001014 H19  H19  H 0 1 N N N ?       ?      ?       22.453  3.000  2.095  ARG 2  HB2  polymer 1 1 197 ? ? ? 
PRD_001014 H20  H20  H 0 1 N N N ?       ?      ?       22.165  1.255  1.890  ARG 2  HB3  polymer 1 1 198 ? ? ? 
PRD_001014 H21  H21  H 0 1 N N N ?       ?      ?       24.359  0.770  2.939  ARG 2  HG2  polymer 1 1 199 ? ? ? 
PRD_001014 H22  H22  H 0 1 N N N ?       ?      ?       24.647  2.515  3.144  ARG 2  HG3  polymer 1 1 200 ? ? ? 
PRD_001014 H23  H23  H 0 1 N N N ?       ?      ?       22.624  2.682  4.567  ARG 2  HD2  polymer 1 1 201 ? ? ? 
PRD_001014 H24  H24  H 0 1 N N N ?       ?      ?       22.336  0.938  4.363  ARG 2  HD3  polymer 1 1 202 ? ? ? 
PRD_001014 H25  H25  H 0 1 N N N ?       ?      ?       24.958  1.298  5.347  ARG 2  HE   polymer 1 1 203 ? ? ? 
PRD_001014 H26  H26  H 0 0 N N N ?       ?      ?       21.632  1.735  6.301  ARG 2  HH11 polymer 1 1 204 ? ? ? 
PRD_001014 H27  H27  H 0 0 N N N ?       ?      ?       21.898  1.499  7.943  ARG 2  HH12 polymer 1 1 205 ? ? ? 
PRD_001014 H28  H28  H 0 0 N N N ?       ?      ?       24.027  1.057  8.715  ARG 2  HH21 polymer 1 1 206 ? ? ? 
PRD_001014 H29  H29  H 0 0 N N N ?       ?      ?       25.311  0.972  7.635  ARG 2  HH22 polymer 1 1 207 ? ? ? 
PRD_001014 H30  H30  H 0 1 N N N ?       ?      ?       21.780  4.244  -2.452 PRO 3  HA   polymer 1 1 208 ? ? ? 
PRD_001014 H31  H31  H 0 1 N N N ?       ?      ?       20.783  6.276  -1.893 PRO 3  HB2  polymer 1 1 209 ? ? ? 
PRD_001014 H32  H32  H 0 1 N N N ?       ?      ?       19.876  5.559  -0.521 PRO 3  HB3  polymer 1 1 210 ? ? ? 
PRD_001014 H33  H33  H 0 1 N N N ?       ?      ?       22.824  6.412  -0.618 PRO 3  HG2  polymer 1 1 211 ? ? ? 
PRD_001014 H34  H34  H 0 1 N N N ?       ?      ?       21.608  6.740  0.662  PRO 3  HG3  polymer 1 1 212 ? ? ? 
PRD_001014 H35  H35  H 0 1 N N N ?       ?      ?       21.605  4.452  1.411  PRO 3  HD2  polymer 1 1 213 ? ? ? 
PRD_001014 H36  H36  H 0 1 N N N ?       ?      ?       23.330  4.681  0.992  PRO 3  HD3  polymer 1 1 214 ? ? ? 
PRD_001014 H37  H37  H 0 1 N N N ?       ?      ?       19.196  4.328  -3.105 ASP 4  H    polymer 1 1 215 ? ? ? 
PRD_001014 H38  H38  H 0 1 N N N ?       ?      ?       18.112  1.734  -2.335 ASP 4  HA   polymer 1 1 216 ? ? ? 
PRD_001014 H39  H39  H 0 1 N N N ?       ?      ?       16.261  2.371  -3.908 ASP 4  HB2  polymer 1 1 217 ? ? ? 
PRD_001014 H40  H40  H 0 1 N N N ?       ?      ?       17.047  3.952  -4.139 ASP 4  HB3  polymer 1 1 218 ? ? ? 
PRD_001014 H41  H41  H 0 1 N N N ?       ?      ?       18.426  1.991  -6.879 ASP 4  HD2  polymer 1 1 219 ? ? ? 
PRD_001014 H42  H42  H 0 1 N N N ?       ?      ?       15.461  1.928  -1.893 LYS 5  H    polymer 1 1 220 ? ? ? 
PRD_001014 H43  H43  H 0 1 N N N ?       ?      ?       14.864  4.236  -0.206 LYS 5  HA   polymer 1 1 221 ? ? ? 
PRD_001014 H44  H44  H 0 1 N N N ?       ?      ?       14.361  2.783  1.781  LYS 5  HB2  polymer 1 1 222 ? ? ? 
PRD_001014 H45  H45  H 0 1 N N N ?       ?      ?       15.105  1.412  0.924  LYS 5  HB3  polymer 1 1 223 ? ? ? 
PRD_001014 H46  H46  H 0 1 N N N ?       ?      ?       17.237  2.668  0.765  LYS 5  HG2  polymer 1 1 224 ? ? ? 
PRD_001014 H47  H47  H 0 1 N N N ?       ?      ?       16.493  4.040  1.622  LYS 5  HG3  polymer 1 1 225 ? ? ? 
PRD_001014 H48  H48  H 0 1 N N N ?       ?      ?       16.077  2.585  3.586  LYS 5  HD2  polymer 1 1 226 ? ? ? 
PRD_001014 H49  H49  H 0 1 N N N ?       ?      ?       16.820  1.214  2.729  LYS 5  HD3  polymer 1 1 227 ? ? ? 
PRD_001014 H50  H50  H 0 1 N N N ?       ?      ?       18.952  2.470  2.570  LYS 5  HE2  polymer 1 1 228 ? ? ? 
PRD_001014 H51  H51  H 0 1 N N N ?       ?      ?       18.209  3.841  3.427  LYS 5  HE3  polymer 1 1 229 ? ? ? 
PRD_001014 H52  H52  H 0 1 N N N ?       ?      ?       18.523  1.122  4.490  LYS 5  HZ1  polymer 1 1 230 ? ? ? 
PRD_001014 H53  H53  H 0 1 N N N ?       ?      ?       19.438  2.429  4.904  LYS 5  HZ2  polymer 1 1 231 ? ? ? 
PRD_001014 H54  H54  H 0 1 N N N ?       ?      ?       17.834  2.392  5.284  LYS 5  HZ3  polymer 1 1 232 ? ? ? 
PRD_001014 H55  H55  H 0 1 N N N ?       ?      ?       10.615  3.323  -1.109 PRO 6  HA   polymer 1 1 233 ? ? ? 
PRD_001014 H56  H56  H 0 1 N N N ?       ?      ?       9.182   3.916  0.633  PRO 6  HB2  polymer 1 1 234 ? ? ? 
PRD_001014 H57  H57  H 0 1 N N N ?       ?      ?       9.886   2.700  1.749  PRO 6  HB3  polymer 1 1 235 ? ? ? 
PRD_001014 H58  H58  H 0 1 N N N ?       ?      ?       10.995  5.464  0.996  PRO 6  HG2  polymer 1 1 236 ? ? ? 
PRD_001014 H59  H59  H 0 1 N N N ?       ?      ?       10.856  4.722  2.625  PRO 6  HG3  polymer 1 1 237 ? ? ? 
PRD_001014 H60  H60  H 0 1 N N N ?       ?      ?       12.633  3.156  2.193  PRO 6  HD2  polymer 1 1 238 ? ? ? 
PRD_001014 H61  H61  H 0 1 N N N ?       ?      ?       13.230  4.609  1.334  PRO 6  HD3  polymer 1 1 239 ? ? ? 
PRD_001014 H62  H62  H 0 1 N N N -46.786 29.557 -22.957 8.713   1.492  -0.597 ARG 7  H    polymer 1 1 240 ? ? ? 
PRD_001014 H63  H63  H 0 1 N N N -44.924 31.610 -22.511 10.114  -1.041 -0.983 ARG 7  HA   polymer 1 1 241 ? ? ? 
PRD_001014 H64  H64  H 0 1 N N N -47.479 31.789 -21.804 8.235   -0.550 1.368  ARG 7  HB2  polymer 1 1 242 ? ? ? 
PRD_001014 H65  H65  H 0 1 N N N -46.822 31.533 -20.152 8.750   -2.163 0.820  ARG 7  HB3  polymer 1 1 243 ? ? ? 
PRD_001014 H66  H66  H 0 1 N N N -46.999 33.928 -20.557 11.119  -1.531 1.188  ARG 7  HG2  polymer 1 1 244 ? ? ? 
PRD_001014 H67  H67  H 0 1 N N N -45.258 33.484 -20.551 10.604  0.082  1.736  ARG 7  HG3  polymer 1 1 245 ? ? ? 
PRD_001014 H68  H68  H 0 1 N N N -45.078 34.365 -22.608 9.317   -0.957 3.583  ARG 7  HD2  polymer 1 1 246 ? ? ? 
PRD_001014 H69  H69  H 0 1 N N N -46.159 33.061 -23.206 9.832   -2.570 3.035  ARG 7  HD3  polymer 1 1 247 ? ? ? 
PRD_001014 H70  H70  H 0 1 N N N -47.622 35.290 -22.097 12.138  -0.992 3.447  ARG 7  HE   polymer 1 1 248 ? ? ? 
PRD_001014 H71  H71  H 0 0 N N N -48.467 36.611 -25.174 9.501   -2.435 5.217  ARG 7  HH11 polymer 1 1 249 ? ? ? 
PRD_001014 H72  H72  H 0 0 N N N -48.743 36.656 -23.465 10.358  -2.647 6.647  ARG 7  HH12 polymer 1 1 250 ? ? ? 
PRD_001014 H73  H73  H 0 0 N N N -46.935 35.184 -26.061 13.315  -1.294 5.445  ARG 7  HH21 polymer 1 1 251 ? ? ? 
PRD_001014 H74  H74  H 0 0 N N N -46.028 34.127 -25.032 12.564  -1.987 6.779  ARG 7  HH22 polymer 1 1 252 ? ? ? 
PRD_001014 H75  H75  H 0 1 N N N -42.916 29.569 -19.329 6.834   -1.708 -3.809 PRO 8  HA   polymer 1 1 253 ? ? ? 
PRD_001014 H76  H76  H 0 1 N N N -40.334 31.032 -19.753 6.207   -4.405 -3.518 PRO 8  HB2  polymer 1 1 254 ? ? ? 
PRD_001014 H77  H77  H 0 1 N N N -40.683 29.276 -19.890 7.652   -3.817 -4.404 PRO 8  HB3  polymer 1 1 255 ? ? ? 
PRD_001014 H78  H78  H 0 1 N N N -40.209 30.774 -22.092 7.457   -4.758 -1.487 PRO 8  HG2  polymer 1 1 256 ? ? ? 
PRD_001014 H79  H79  H 0 1 N N N -41.442 29.468 -22.112 8.691   -5.187 -2.719 PRO 8  HG3  polymer 1 1 257 ? ? ? 
PRD_001014 H80  H80  H 0 1 N N N -42.717 31.382 -22.844 9.698   -3.000 -2.644 PRO 8  HD2  polymer 1 1 258 ? ? ? 
PRD_001014 H81  H81  H 0 1 N N N -41.874 32.487 -21.707 9.254   -3.241 -0.926 PRO 8  HD3  polymer 1 1 259 ? ? ? 
PRD_001014 H82  H82  H 0 1 N N N -42.115 30.056 -17.207 4.415   -2.847 -3.864 TYR 9  H    polymer 1 1 260 ? ? ? 
PRD_001014 H83  H83  H 0 1 N N N -43.069 32.771 -16.445 3.222   -2.347 -1.199 TYR 9  HA   polymer 1 1 261 ? ? ? 
PRD_001014 H84  H84  H 0 1 N N N -42.635 30.194 -14.913 2.412   -1.066 -3.845 TYR 9  HB2  polymer 1 1 262 ? ? ? 
PRD_001014 H85  H85  H 0 1 N N N -43.062 31.764 -14.150 1.434   -0.997 -2.359 TYR 9  HB3  polymer 1 1 263 ? ? ? 
PRD_001014 H86  H86  H 0 1 N N N -45.213 32.933 -15.224 4.400   0.239  -4.077 TYR 9  HD1  polymer 1 1 264 ? ? ? 
PRD_001014 H87  H87  H 0 1 N N N -44.288 28.780 -15.396 2.297   0.172  -0.367 TYR 9  HD2  polymer 1 1 265 ? ? ? 
PRD_001014 H88  H88  H 0 1 N N N -47.638 32.413 -15.556 5.747   2.140  -3.284 TYR 9  HE1  polymer 1 1 266 ? ? ? 
PRD_001014 H89  H89  H 0 1 N N N -46.654 28.235 -15.733 3.639   2.074  0.433  TYR 9  HE2  polymer 1 1 267 ? ? ? 
PRD_001014 H90  H90  H 0 1 N N N -48.715 28.967 -15.921 5.142   4.138  -1.133 TYR 9  HH   polymer 1 1 268 ? ? ? 
PRD_001014 H91  H91  H 0 1 N N N -41.796 34.211 -15.533 0.603   -2.873 -1.552 LEU 10 H    polymer 1 1 269 ? ? ? 
PRD_001014 H92  H92  H 0 1 N N N -38.974 33.640 -15.207 0.236   -5.024 -3.493 LEU 10 HA   polymer 1 1 270 ? ? ? 
PRD_001014 H93  H93  H 0 1 N N N -40.667 35.919 -14.113 0.216   -5.516 -0.482 LEU 10 HB2  polymer 1 1 271 ? ? ? 
PRD_001014 H94  H94  H 0 1 N N N -38.879 35.809 -13.975 -0.426  -6.656 -1.689 LEU 10 HB3  polymer 1 1 272 ? ? ? 
PRD_001014 H95  H95  H 0 1 N N N -40.370 35.597 -16.640 2.436   -5.601 -1.655 LEU 10 HG   polymer 1 1 273 ? ? ? 
PRD_001014 H96  H96  H 0 0 N N N -39.709 37.967 -17.048 1.300   -8.301 -0.797 LEU 10 HD11 polymer 1 1 274 ? ? ? 
PRD_001014 H97  H97  H 0 0 N N N -40.823 37.836 -15.645 3.027   -7.879 -0.874 LEU 10 HD12 polymer 1 1 275 ? ? ? 
PRD_001014 H98  H98  H 0 0 N N N -39.063 38.076 -15.375 1.962   -7.060 0.293  LEU 10 HD13 polymer 1 1 276 ? ? ? 
PRD_001014 H99  H99  H 0 0 N N N -38.108 36.103 -17.548 1.578   -6.248 -3.890 LEU 10 HD21 polymer 1 1 277 ? ? ? 
PRD_001014 H100 H100 H 0 0 N N N -37.457 36.159 -15.875 2.803   -7.405 -3.316 LEU 10 HD22 polymer 1 1 278 ? ? ? 
PRD_001014 H101 H101 H 0 0 N N N -38.101 34.619 -16.536 1.076   -7.827 -3.240 LEU 10 HD23 polymer 1 1 279 ? ? ? 
PRD_001014 H102 H102 H 0 1 N N N -38.646 31.800 -11.339 -3.856  -3.461 -3.521 PRO 11 HA   polymer 1 1 280 ? ? ? 
PRD_001014 H103 H103 H 0 1 N N N -36.751 33.989 -10.375 -5.462  -5.726 -3.715 PRO 11 HB2  polymer 1 1 281 ? ? ? 
PRD_001014 H104 H104 H 0 1 N N N -36.547 32.204 -10.332 -4.549  -5.041 -5.099 PRO 11 HB3  polymer 1 1 282 ? ? ? 
PRD_001014 H105 H105 H 0 1 N N N -35.263 33.654 -12.219 -3.731  -7.330 -3.221 PRO 11 HG2  polymer 1 1 283 ? ? ? 
PRD_001014 H106 H106 H 0 1 N N N -36.014 32.083 -12.659 -3.625  -7.263 -5.012 PRO 11 HG3  polymer 1 1 284 ? ? ? 
PRD_001014 H107 H107 H 0 1 N N N -37.093 33.457 -14.237 -1.807  -5.685 -4.964 PRO 11 HD2  polymer 1 1 285 ? ? ? 
PRD_001014 H108 H108 H 0 1 N N N -37.015 34.906 -13.178 -1.418  -6.712 -3.549 PRO 11 HD3  polymer 1 1 286 ? ? ? 
PRD_001014 H109 H109 H 0 1 N N N -39.392 31.835 -9.203  -6.215  -3.971 -2.336 ARG 12 H    polymer 1 1 287 ? ? ? 
PRD_001014 H110 H110 H 0 1 N N N -41.366 33.897 -8.586  -5.824  -5.181 0.293  ARG 12 HA   polymer 1 1 288 ? ? ? 
PRD_001014 H111 H111 H 0 1 N N N -40.400 31.336 -7.250  -6.343  -2.197 -0.072 ARG 12 HB2  polymer 1 1 289 ? ? ? 
PRD_001014 H112 H112 H 0 1 N N N -41.458 32.485 -6.363  -6.526  -3.067 1.470  ARG 12 HB3  polymer 1 1 290 ? ? ? 
PRD_001014 H113 H113 H 0 1 N N N -43.262 32.167 -7.878  -4.147  -3.756 1.365  ARG 12 HG2  polymer 1 1 291 ? ? ? 
PRD_001014 H114 H114 H 0 1 N N N -42.203 31.412 -9.117  -3.963  -2.886 -0.177 ARG 12 HG3  polymer 1 1 292 ? ? ? 
PRD_001014 H115 H115 H 0 1 N N N -42.837 30.250 -6.357  -4.570  -0.762 0.948  ARG 12 HD2  polymer 1 1 293 ? ? ? 
PRD_001014 H116 H116 H 0 1 N N N -43.576 29.724 -7.908  -4.754  -1.632 2.490  ARG 12 HD3  polymer 1 1 294 ? ? ? 
PRD_001014 H117 H117 H 0 1 N N N -40.688 29.593 -7.958  -2.175  -2.164 1.470  ARG 12 HE   polymer 1 1 295 ? ? ? 
PRD_001014 H118 H118 H 0 0 N N N -42.742 26.297 -6.896  -4.093  0.465  2.724  ARG 12 HH11 polymer 1 1 296 ? ? ? 
PRD_001014 H119 H119 H 0 0 N N N -43.522 27.840 -6.802  -2.799  1.325  3.363  ARG 12 HH12 polymer 1 1 297 ? ? ? 
PRD_001014 H120 H120 H 0 0 N N N -40.545 26.144 -7.645  -0.653  0.503  3.156  ARG 12 HH21 polymer 1 1 298 ? ? ? 
PRD_001014 H121 H121 H 0 0 N N N -39.687 27.575 -8.110  -0.385  -0.955 2.365  ARG 12 HH22 polymer 1 1 299 ? ? ? 
PRD_001014 H122 H122 H 0 1 N N N -38.944 36.715 -6.236  -10.050 -6.219 -0.204 PRO 13 HA   polymer 1 1 300 ? ? ? 
PRD_001014 H123 H123 H 0 1 N N N -40.607 36.207 -3.747  -11.182 -5.819 2.308  PRO 13 HB2  polymer 1 1 301 ? ? ? 
PRD_001014 H124 H124 H 0 1 N N N -40.284 37.754 -4.601  -10.156 -7.234 1.901  PRO 13 HB3  polymer 1 1 302 ? ? ? 
PRD_001014 H125 H125 H 0 1 N N N -42.650 36.548 -4.796  -9.326  -4.603 3.252  PRO 13 HG2  polymer 1 1 303 ? ? ? 
PRD_001014 H126 H126 H 0 1 N N N -41.899 37.355 -6.215  -8.899  -6.283 3.722  PRO 13 HG3  polymer 1 1 304 ? ? ? 
PRD_001014 H127 H127 H 0 1 N N N -42.259 35.243 -7.172  -7.418  -6.557 1.843  PRO 13 HD2  polymer 1 1 305 ? ? ? 
PRD_001014 H128 H128 H 0 1 N N N -42.145 34.393 -5.594  -7.132  -4.842 2.268  PRO 13 HD3  polymer 1 1 306 ? ? ? 
PRD_001014 H129 H129 H 0 1 N N N ?       ?      ?       -12.467 -5.223 0.426  ARG 14 H    polymer 1 1 307 ? ? ? 
PRD_001014 H130 H130 H 0 1 N N N ?       ?      ?       -12.313 -2.466 -0.524 ARG 14 HA   polymer 1 1 308 ? ? ? 
PRD_001014 H131 H131 H 0 1 N N N ?       ?      ?       -13.800 -1.657 1.352  ARG 14 HB2  polymer 1 1 309 ? ? ? 
PRD_001014 H132 H132 H 0 1 N N N ?       ?      ?       -13.510 -3.204 2.182  ARG 14 HB3  polymer 1 1 310 ? ? ? 
PRD_001014 H133 H133 H 0 1 N N N ?       ?      ?       -11.105 -2.765 2.255  ARG 14 HG2  polymer 1 1 311 ? ? ? 
PRD_001014 H134 H134 H 0 1 N N N ?       ?      ?       -11.315 -1.280 1.295  ARG 14 HG3  polymer 1 1 312 ? ? ? 
PRD_001014 H135 H135 H 0 1 N N N ?       ?      ?       -12.646 -0.265 3.082  ARG 14 HD2  polymer 1 1 313 ? ? ? 
PRD_001014 H136 H136 H 0 1 N N N ?       ?      ?       -12.585 -1.774 4.025  ARG 14 HD3  polymer 1 1 314 ? ? ? 
PRD_001014 H137 H137 H 0 1 N N N ?       ?      ?       -9.937  -0.959 3.478  ARG 14 HE   polymer 1 1 315 ? ? ? 
PRD_001014 H138 H138 H 0 0 N N N ?       ?      ?       -12.757 0.046  5.268  ARG 14 HH11 polymer 1 1 316 ? ? ? 
PRD_001014 H139 H139 H 0 0 N N N ?       ?      ?       -11.908 0.839  6.483  ARG 14 HH12 polymer 1 1 317 ? ? ? 
PRD_001014 H140 H140 H 0 0 N N N ?       ?      ?       -9.602  0.898  6.429  ARG 14 HH21 polymer 1 1 318 ? ? ? 
PRD_001014 H141 H141 H 0 0 N N N ?       ?      ?       -8.772  0.149  5.175  ARG 14 HH22 polymer 1 1 319 ? ? ? 
PRD_001014 H142 H142 H 0 1 N N N ?       ?      ?       -16.260 -3.522 -2.389 PRO 15 HA   polymer 1 1 320 ? ? ? 
PRD_001014 H143 H143 H 0 1 N N N ?       ?      ?       -17.338 -1.563 -3.052 PRO 15 HB2  polymer 1 1 321 ? ? ? 
PRD_001014 H144 H144 H 0 1 N N N ?       ?      ?       -17.406 -0.925 -1.376 PRO 15 HB3  polymer 1 1 322 ? ? ? 
PRD_001014 H145 H145 H 0 1 N N N ?       ?      ?       -15.030 -0.920 -3.322 PRO 15 HG2  polymer 1 1 323 ? ? ? 
PRD_001014 H146 H146 H 0 1 N N N ?       ?      ?       -15.633 0.422  -2.292 PRO 15 HG3  polymer 1 1 324 ? ? ? 
PRD_001014 H147 H147 H 0 1 N N N ?       ?      ?       -14.831 -0.612 -0.271 PRO 15 HD2  polymer 1 1 325 ? ? ? 
PRD_001014 H148 H148 H 0 1 N N N ?       ?      ?       -13.536 -1.051 -1.427 PRO 15 HD3  polymer 1 1 326 ? ? ? 
PRD_001014 H149 H149 H 0 1 N N N ?       ?      ?       -18.890 -5.253 0.650  PRO 16 HA   polymer 1 1 327 ? ? ? 
PRD_001014 H150 H150 H 0 1 N N N ?       ?      ?       -20.931 -5.863 -0.299 PRO 16 HB2  polymer 1 1 328 ? ? ? 
PRD_001014 H151 H151 H 0 1 N N N ?       ?      ?       -21.375 -4.163 -0.661 PRO 16 HB3  polymer 1 1 329 ? ? ? 
PRD_001014 H152 H152 H 0 1 N N N ?       ?      ?       -19.481 -6.012 -2.219 PRO 16 HG2  polymer 1 1 330 ? ? ? 
PRD_001014 H153 H153 H 0 1 N N N ?       ?      ?       -20.774 -4.943 -2.859 PRO 16 HG3  polymer 1 1 331 ? ? ? 
PRD_001014 H154 H154 H 0 1 N N N ?       ?      ?       -19.515 -2.944 -2.396 PRO 16 HD2  polymer 1 1 332 ? ? ? 
PRD_001014 H155 H155 H 0 1 N N N ?       ?      ?       -18.216 -4.068 -2.899 PRO 16 HD3  polymer 1 1 333 ? ? ? 
PRD_001014 H156 H156 H 0 1 N N N ?       ?      ?       -19.531 -1.797 -0.064 ARG 17 H    polymer 1 1 334 ? ? ? 
PRD_001014 H157 H157 H 0 1 N N N ?       ?      ?       -19.970 -1.502 2.842  ARG 17 HA   polymer 1 1 335 ? ? ? 
PRD_001014 H158 H158 H 0 1 N N N ?       ?      ?       -21.764 0.189  2.373  ARG 17 HB2  polymer 1 1 336 ? ? ? 
PRD_001014 H159 H159 H 0 1 N N N ?       ?      ?       -21.692 -0.259 0.651  ARG 17 HB3  polymer 1 1 337 ? ? ? 
PRD_001014 H160 H160 H 0 1 N N N ?       ?      ?       -22.242 -2.613 1.262  ARG 17 HG2  polymer 1 1 338 ? ? ? 
PRD_001014 H161 H161 H 0 1 N N N ?       ?      ?       -22.368 -2.126 2.969  ARG 17 HG3  polymer 1 1 339 ? ? ? 
PRD_001014 H162 H162 H 0 1 N N N ?       ?      ?       -24.150 -0.480 2.320  ARG 17 HD2  polymer 1 1 340 ? ? ? 
PRD_001014 H163 H163 H 0 1 N N N ?       ?      ?       -24.073 -1.104 0.655  ARG 17 HD3  polymer 1 1 341 ? ? ? 
PRD_001014 H164 H164 H 0 1 N N N ?       ?      ?       -24.486 -3.257 2.471  ARG 17 HE   polymer 1 1 342 ? ? ? 
PRD_001014 H165 H165 H 0 0 N N N ?       ?      ?       -26.091 -0.419 1.235  ARG 17 HH11 polymer 1 1 343 ? ? ? 
PRD_001014 H166 H166 H 0 0 N N N ?       ?      ?       -27.635 -1.081 1.252  ARG 17 HH12 polymer 1 1 344 ? ? ? 
PRD_001014 H167 H167 H 0 0 N N N ?       ?      ?       -26.644 -4.164 2.485  ARG 17 HH21 polymer 1 1 345 ? ? ? 
PRD_001014 H168 H168 H 0 0 N N N ?       ?      ?       -27.937 -3.286 1.867  ARG 17 HH22 polymer 1 1 346 ? ? ? 
PRD_001014 H169 H169 H 0 1 N N N ?       ?      ?       -17.417 2.123  2.632  PRO 18 HA   polymer 1 1 347 ? ? ? 
PRD_001014 H170 H170 H 0 1 N N N ?       ?      ?       -18.094 3.783  4.123  PRO 18 HB2  polymer 1 1 348 ? ? ? 
PRD_001014 H171 H171 H 0 1 N N N ?       ?      ?       -19.654 4.037  3.276  PRO 18 HB3  polymer 1 1 349 ? ? ? 
PRD_001014 H172 H172 H 0 1 N N N ?       ?      ?       -18.898 1.811  5.252  PRO 18 HG2  polymer 1 1 350 ? ? ? 
PRD_001014 H173 H173 H 0 1 N N N ?       ?      ?       -20.393 2.804  5.208  PRO 18 HG3  polymer 1 1 351 ? ? ? 
PRD_001014 H174 H174 H 0 1 N N N ?       ?      ?       -21.217 1.690  3.239  PRO 18 HD2  polymer 1 1 352 ? ? ? 
PRD_001014 H175 H175 H 0 1 N N N ?       ?      ?       -20.431 0.335  4.105  PRO 18 HD3  polymer 1 1 353 ? ? ? 
PRD_001014 H176 H176 H 0 1 N N N ?       ?      ?       -17.381 4.601  1.587  VAL 19 H    polymer 1 1 354 ? ? ? 
PRD_001014 H177 H177 H 0 1 N N N ?       ?      ?       -19.183 4.796  -0.702 VAL 19 HA   polymer 1 1 355 ? ? ? 
PRD_001014 H178 H178 H 0 1 N N N ?       ?      ?       -17.277 4.865  -2.333 VAL 19 HB   polymer 1 1 356 ? ? ? 
PRD_001014 H179 H179 H 0 0 N N N ?       ?      ?       -15.698 3.805  0.055  VAL 19 HG11 polymer 1 1 357 ? ? ? 
PRD_001014 H180 H180 H 0 0 N N N ?       ?      ?       -15.095 3.932  -1.615 VAL 19 HG12 polymer 1 1 358 ? ? ? 
PRD_001014 H181 H181 H 0 0 N N N ?       ?      ?       -15.493 5.405  -0.698 VAL 19 HG13 polymer 1 1 359 ? ? ? 
PRD_001014 H182 H182 H 0 0 N N N ?       ?      ?       -18.651 2.792  -1.914 VAL 19 HG21 polymer 1 1 360 ? ? ? 
PRD_001014 H183 H183 H 0 0 N N N ?       ?      ?       -16.996 2.446  -2.470 VAL 19 HG22 polymer 1 1 361 ? ? ? 
PRD_001014 H184 H184 H 0 0 N N N ?       ?      ?       -17.414 2.261  -0.750 VAL 19 HG23 polymer 1 1 362 ? ? ? 
PRD_001014 H185 H185 H 0 1 N N N ?       ?      ?       -18.378 6.900  -2.074 ARG 20 H    polymer 1 1 363 ? ? ? 
PRD_001014 H186 H186 H 0 1 N N N ?       ?      ?       -18.154 8.943  0.000  ARG 20 HA   polymer 1 1 364 ? ? ? 
PRD_001014 H187 H187 H 0 1 N N N ?       ?      ?       -18.542 10.514 -1.922 ARG 20 HB2  polymer 1 1 365 ? ? ? 
PRD_001014 H188 H188 H 0 1 N N N ?       ?      ?       -18.542 9.114  -3.022 ARG 20 HB3  polymer 1 1 366 ? ? ? 
PRD_001014 H189 H189 H 0 1 N N N ?       ?      ?       -20.442 8.130  -1.770 ARG 20 HG2  polymer 1 1 367 ? ? ? 
PRD_001014 H190 H190 H 0 1 N N N ?       ?      ?       -20.443 9.530  -0.670 ARG 20 HG3  polymer 1 1 368 ? ? ? 
PRD_001014 H191 H191 H 0 1 N N N ?       ?      ?       -20.893 11.036 -2.588 ARG 20 HD2  polymer 1 1 369 ? ? ? 
PRD_001014 H192 H192 H 0 1 N N N ?       ?      ?       -20.892 9.636  -3.688 ARG 20 HD3  polymer 1 1 370 ? ? ? 
PRD_001014 H193 H193 H 0 1 N N N ?       ?      ?       -22.761 9.149  -1.627 ARG 20 HE   polymer 1 1 371 ? ? ? 
PRD_001014 H194 H194 H 0 0 N N N ?       ?      ?       -22.223 11.278 -4.337 ARG 20 HH11 polymer 1 1 372 ? ? ? 
PRD_001014 H195 H195 H 0 0 N N N ?       ?      ?       -23.850 11.538 -4.669 ARG 20 HH12 polymer 1 1 373 ? ? ? 
PRD_001014 H196 H196 H 0 0 N N N ?       ?      ?       -25.468 10.522 -3.376 ARG 20 HH21 polymer 1 1 374 ? ? ? 
PRD_001014 H197 H197 H 0 0 N N N ?       ?      ?       -25.020 9.522  -2.102 ARG 20 HH22 polymer 1 1 375 ? ? ? 
PRD_001014 H198 H198 H 0 1 N Y N ?       ?      ?       -15.076 10.459 -1.295 ARG 20 HXT  polymer 1 1 376 ? ? ? 
# 
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_001014 N1   C1   SING N N 1   
PRD_001014 N1   H1   SING N N 2   
PRD_001014 N1   H2   SING N N 3   
PRD_001014 C1   C2   SING N N 4   
PRD_001014 C1   C3   SING N N 5   
PRD_001014 C1   H3   SING N N 6   
PRD_001014 C2   O1   DOUB N N 7   
PRD_001014 C3   C4   SING N N 8   
PRD_001014 C3   H4   SING N N 9   
PRD_001014 C3   H5   SING N N 10  
PRD_001014 C4   C5   SING N N 11  
PRD_001014 C4   C9   SING N N 12  
PRD_001014 C4   H6   SING N N 13  
PRD_001014 C5   C6   SING N N 14  
PRD_001014 C5   H7   SING N N 15  
PRD_001014 C5   H8   SING N N 16  
PRD_001014 C6   C7   SING N N 17  
PRD_001014 C6   H9   SING N N 18  
PRD_001014 C6   H10  SING N N 19  
PRD_001014 C7   C8   SING N N 20  
PRD_001014 C7   H11  SING N N 21  
PRD_001014 C7   H12  SING N N 22  
PRD_001014 C8   C9   SING N N 23  
PRD_001014 C8   H13  SING N N 24  
PRD_001014 C8   H14  SING N N 25  
PRD_001014 C9   H15  SING N N 26  
PRD_001014 C9   H16  SING N N 27  
PRD_001014 N2   C10  SING N N 28  
PRD_001014 N2   H17  SING N N 29  
PRD_001014 C10  C11  SING N N 30  
PRD_001014 C10  C12  SING N N 31  
PRD_001014 C10  H18  SING N N 32  
PRD_001014 C11  O2   DOUB N N 33  
PRD_001014 C12  C13  SING N N 34  
PRD_001014 C12  H19  SING N N 35  
PRD_001014 C12  H20  SING N N 36  
PRD_001014 C13  C14  SING N N 37  
PRD_001014 C13  H21  SING N N 38  
PRD_001014 C13  H22  SING N N 39  
PRD_001014 C14  N3   SING N N 40  
PRD_001014 C14  H23  SING N N 41  
PRD_001014 C14  H24  SING N N 42  
PRD_001014 N3   C15  SING N N 43  
PRD_001014 N3   H25  SING N N 44  
PRD_001014 C15  N4   SING N N 45  
PRD_001014 C15  N5   DOUB N N 46  
PRD_001014 N4   H26  SING N N 47  
PRD_001014 N4   H27  SING N N 48  
PRD_001014 N5   H28  SING N N 49  
PRD_001014 N5   H29  SING N N 50  
PRD_001014 N6   C16  SING N N 51  
PRD_001014 N6   C20  SING N N 52  
PRD_001014 C16  C17  SING N N 53  
PRD_001014 C16  C18  SING N N 54  
PRD_001014 C16  H30  SING N N 55  
PRD_001014 C17  O3   DOUB N N 56  
PRD_001014 C18  C19  SING N N 57  
PRD_001014 C18  H31  SING N N 58  
PRD_001014 C18  H32  SING N N 59  
PRD_001014 C19  C20  SING N N 60  
PRD_001014 C19  H33  SING N N 61  
PRD_001014 C19  H34  SING N N 62  
PRD_001014 C20  H35  SING N N 63  
PRD_001014 C20  H36  SING N N 64  
PRD_001014 N7   C21  SING N N 65  
PRD_001014 N7   H37  SING N N 66  
PRD_001014 C21  C22  SING N N 67  
PRD_001014 C21  C23  SING N N 68  
PRD_001014 C21  H38  SING N N 69  
PRD_001014 C22  O4   DOUB N N 70  
PRD_001014 C23  C24  SING N N 71  
PRD_001014 C23  H39  SING N N 72  
PRD_001014 C23  H40  SING N N 73  
PRD_001014 C24  O5   DOUB N N 74  
PRD_001014 C24  O6   SING N N 75  
PRD_001014 O6   H41  SING N N 76  
PRD_001014 N8   C25  SING N N 77  
PRD_001014 N8   H42  SING N N 78  
PRD_001014 C25  C26  SING N N 79  
PRD_001014 C25  C27  SING N N 80  
PRD_001014 C25  H43  SING N N 81  
PRD_001014 C26  O7   DOUB N N 82  
PRD_001014 C27  C28  SING N N 83  
PRD_001014 C27  H44  SING N N 84  
PRD_001014 C27  H45  SING N N 85  
PRD_001014 C28  C29  SING N N 86  
PRD_001014 C28  H46  SING N N 87  
PRD_001014 C28  H47  SING N N 88  
PRD_001014 C29  C30  SING N N 89  
PRD_001014 C29  H48  SING N N 90  
PRD_001014 C29  H49  SING N N 91  
PRD_001014 C30  N9   SING N N 92  
PRD_001014 C30  H50  SING N N 93  
PRD_001014 C30  H51  SING N N 94  
PRD_001014 N9   H52  SING N N 95  
PRD_001014 N9   H53  SING N N 96  
PRD_001014 N9   H54  SING N N 97  
PRD_001014 N10  C31  SING N N 98  
PRD_001014 N10  C35  SING N N 99  
PRD_001014 C31  C32  SING N N 100 
PRD_001014 C31  C33  SING N N 101 
PRD_001014 C31  H55  SING N N 102 
PRD_001014 C32  O8   DOUB N N 103 
PRD_001014 C33  C34  SING N N 104 
PRD_001014 C33  H56  SING N N 105 
PRD_001014 C33  H57  SING N N 106 
PRD_001014 C34  C35  SING N N 107 
PRD_001014 C34  H58  SING N N 108 
PRD_001014 C34  H59  SING N N 109 
PRD_001014 C35  H60  SING N N 110 
PRD_001014 C35  H61  SING N N 111 
PRD_001014 N11  C36  SING N N 112 
PRD_001014 N11  H62  SING N N 113 
PRD_001014 C36  C37  SING N N 114 
PRD_001014 C36  C38  SING N N 115 
PRD_001014 C36  H63  SING N N 116 
PRD_001014 C37  O9   DOUB N N 117 
PRD_001014 C38  C39  SING N N 118 
PRD_001014 C38  H64  SING N N 119 
PRD_001014 C38  H65  SING N N 120 
PRD_001014 C39  C40  SING N N 121 
PRD_001014 C39  H66  SING N N 122 
PRD_001014 C39  H67  SING N N 123 
PRD_001014 C40  N12  SING N N 124 
PRD_001014 C40  H68  SING N N 125 
PRD_001014 C40  H69  SING N N 126 
PRD_001014 N12  C41  SING N N 127 
PRD_001014 N12  H70  SING N N 128 
PRD_001014 C41  N13  SING N N 129 
PRD_001014 C41  N14  DOUB N N 130 
PRD_001014 N13  H71  SING N N 131 
PRD_001014 N13  H72  SING N N 132 
PRD_001014 N14  H73  SING N N 133 
PRD_001014 N14  H74  SING N N 134 
PRD_001014 N15  C42  SING N N 135 
PRD_001014 N15  C46  SING N N 136 
PRD_001014 C42  C43  SING N N 137 
PRD_001014 C42  C44  SING N N 138 
PRD_001014 C42  H75  SING N N 139 
PRD_001014 C43  O10  DOUB N N 140 
PRD_001014 C44  C45  SING N N 141 
PRD_001014 C44  H76  SING N N 142 
PRD_001014 C44  H77  SING N N 143 
PRD_001014 C45  C46  SING N N 144 
PRD_001014 C45  H78  SING N N 145 
PRD_001014 C45  H79  SING N N 146 
PRD_001014 C46  H80  SING N N 147 
PRD_001014 C46  H81  SING N N 148 
PRD_001014 N16  C47  SING N N 149 
PRD_001014 N16  H82  SING N N 150 
PRD_001014 C47  C48  SING N N 151 
PRD_001014 C47  C49  SING N N 152 
PRD_001014 C47  H83  SING N N 153 
PRD_001014 C48  O11  DOUB N N 154 
PRD_001014 C49  C50  SING N N 155 
PRD_001014 C49  H84  SING N N 156 
PRD_001014 C49  H85  SING N N 157 
PRD_001014 C50  C51  DOUB Y N 158 
PRD_001014 C50  C52  SING Y N 159 
PRD_001014 C51  C53  SING Y N 160 
PRD_001014 C51  H86  SING N N 161 
PRD_001014 C52  C54  DOUB Y N 162 
PRD_001014 C52  H87  SING N N 163 
PRD_001014 C53  C55  DOUB Y N 164 
PRD_001014 C53  H88  SING N N 165 
PRD_001014 C54  C55  SING Y N 166 
PRD_001014 C54  H89  SING N N 167 
PRD_001014 C55  O12  SING N N 168 
PRD_001014 O12  H90  SING N N 169 
PRD_001014 N17  C56  SING N N 170 
PRD_001014 N17  H91  SING N N 171 
PRD_001014 C56  C57  SING N N 172 
PRD_001014 C56  C58  SING N N 173 
PRD_001014 C56  H92  SING N N 174 
PRD_001014 C57  O13  DOUB N N 175 
PRD_001014 C58  C59  SING N N 176 
PRD_001014 C58  H93  SING N N 177 
PRD_001014 C58  H94  SING N N 178 
PRD_001014 C59  C60  SING N N 179 
PRD_001014 C59  C61  SING N N 180 
PRD_001014 C59  H95  SING N N 181 
PRD_001014 C60  H96  SING N N 182 
PRD_001014 C60  H97  SING N N 183 
PRD_001014 C60  H98  SING N N 184 
PRD_001014 C61  H99  SING N N 185 
PRD_001014 C61  H100 SING N N 186 
PRD_001014 C61  H101 SING N N 187 
PRD_001014 N18  C62  SING N N 188 
PRD_001014 N18  C66  SING N N 189 
PRD_001014 C62  C63  SING N N 190 
PRD_001014 C62  C64  SING N N 191 
PRD_001014 C62  H102 SING N N 192 
PRD_001014 C63  O14  DOUB N N 193 
PRD_001014 C64  C65  SING N N 194 
PRD_001014 C64  H103 SING N N 195 
PRD_001014 C64  H104 SING N N 196 
PRD_001014 C65  C66  SING N N 197 
PRD_001014 C65  H105 SING N N 198 
PRD_001014 C65  H106 SING N N 199 
PRD_001014 C66  H107 SING N N 200 
PRD_001014 C66  H108 SING N N 201 
PRD_001014 N19  C67  SING N N 202 
PRD_001014 N19  H109 SING N N 203 
PRD_001014 C67  C68  SING N N 204 
PRD_001014 C67  C69  SING N N 205 
PRD_001014 C67  H110 SING N N 206 
PRD_001014 C68  O15  DOUB N N 207 
PRD_001014 C69  C70  SING N N 208 
PRD_001014 C69  H111 SING N N 209 
PRD_001014 C69  H112 SING N N 210 
PRD_001014 C70  C71  SING N N 211 
PRD_001014 C70  H113 SING N N 212 
PRD_001014 C70  H114 SING N N 213 
PRD_001014 C71  N20  SING N N 214 
PRD_001014 C71  H115 SING N N 215 
PRD_001014 C71  H116 SING N N 216 
PRD_001014 N20  C72  SING N N 217 
PRD_001014 N20  H117 SING N N 218 
PRD_001014 C72  N21  SING N N 219 
PRD_001014 C72  N22  DOUB N N 220 
PRD_001014 N21  H118 SING N N 221 
PRD_001014 N21  H119 SING N N 222 
PRD_001014 N22  H120 SING N N 223 
PRD_001014 N22  H121 SING N N 224 
PRD_001014 N23  C73  SING N N 225 
PRD_001014 N23  C77  SING N N 226 
PRD_001014 C73  C74  SING N N 227 
PRD_001014 C73  C75  SING N N 228 
PRD_001014 C73  H122 SING N N 229 
PRD_001014 C74  O16  DOUB N N 230 
PRD_001014 C75  C76  SING N N 231 
PRD_001014 C75  H123 SING N N 232 
PRD_001014 C75  H124 SING N N 233 
PRD_001014 C76  C77  SING N N 234 
PRD_001014 C76  H125 SING N N 235 
PRD_001014 C76  H126 SING N N 236 
PRD_001014 C77  H127 SING N N 237 
PRD_001014 C77  H128 SING N N 238 
PRD_001014 N24  C78  SING N N 239 
PRD_001014 N24  H129 SING N N 240 
PRD_001014 C78  C79  SING N N 241 
PRD_001014 C78  C80  SING N N 242 
PRD_001014 C78  H130 SING N N 243 
PRD_001014 C79  O17  DOUB N N 244 
PRD_001014 C80  C81  SING N N 245 
PRD_001014 C80  H131 SING N N 246 
PRD_001014 C80  H132 SING N N 247 
PRD_001014 C81  C82  SING N N 248 
PRD_001014 C81  H133 SING N N 249 
PRD_001014 C81  H134 SING N N 250 
PRD_001014 C82  N25  SING N N 251 
PRD_001014 C82  H135 SING N N 252 
PRD_001014 C82  H136 SING N N 253 
PRD_001014 N25  C83  SING N N 254 
PRD_001014 N25  H137 SING N N 255 
PRD_001014 C83  N26  SING N N 256 
PRD_001014 C83  N27  DOUB N N 257 
PRD_001014 N26  H138 SING N N 258 
PRD_001014 N26  H139 SING N N 259 
PRD_001014 N27  H140 SING N N 260 
PRD_001014 N27  H141 SING N N 261 
PRD_001014 N28  C84  SING N N 262 
PRD_001014 N28  C88  SING N N 263 
PRD_001014 C84  C85  SING N N 264 
PRD_001014 C84  C86  SING N N 265 
PRD_001014 C84  H142 SING N N 266 
PRD_001014 C85  O18  DOUB N N 267 
PRD_001014 C86  C87  SING N N 268 
PRD_001014 C86  H143 SING N N 269 
PRD_001014 C86  H144 SING N N 270 
PRD_001014 C87  C88  SING N N 271 
PRD_001014 C87  H145 SING N N 272 
PRD_001014 C87  H146 SING N N 273 
PRD_001014 C88  H147 SING N N 274 
PRD_001014 C88  H148 SING N N 275 
PRD_001014 N29  C89  SING N N 276 
PRD_001014 N29  C93  SING N N 277 
PRD_001014 C89  C90  SING N N 278 
PRD_001014 C89  C91  SING N N 279 
PRD_001014 C89  H149 SING N N 280 
PRD_001014 C90  O19  DOUB N N 281 
PRD_001014 C91  C92  SING N N 282 
PRD_001014 C91  H150 SING N N 283 
PRD_001014 C91  H151 SING N N 284 
PRD_001014 C92  C93  SING N N 285 
PRD_001014 C92  H152 SING N N 286 
PRD_001014 C92  H153 SING N N 287 
PRD_001014 C93  H154 SING N N 288 
PRD_001014 C93  H155 SING N N 289 
PRD_001014 N30  C94  SING N N 290 
PRD_001014 N30  H156 SING N N 291 
PRD_001014 C94  C95  SING N N 292 
PRD_001014 C94  C96  SING N N 293 
PRD_001014 C94  H157 SING N N 294 
PRD_001014 C95  O20  DOUB N N 295 
PRD_001014 C96  C97  SING N N 296 
PRD_001014 C96  H158 SING N N 297 
PRD_001014 C96  H159 SING N N 298 
PRD_001014 C97  C98  SING N N 299 
PRD_001014 C97  H160 SING N N 300 
PRD_001014 C97  H161 SING N N 301 
PRD_001014 C98  N31  SING N N 302 
PRD_001014 C98  H162 SING N N 303 
PRD_001014 C98  H163 SING N N 304 
PRD_001014 N31  C99  SING N N 305 
PRD_001014 N31  H164 SING N N 306 
PRD_001014 C99  N32  SING N N 307 
PRD_001014 C99  N33  DOUB N N 308 
PRD_001014 N32  H165 SING N N 309 
PRD_001014 N32  H166 SING N N 310 
PRD_001014 N33  H167 SING N N 311 
PRD_001014 N33  H168 SING N N 312 
PRD_001014 N34  C100 SING N N 313 
PRD_001014 N34  C104 SING N N 314 
PRD_001014 C100 C101 SING N N 315 
PRD_001014 C100 C102 SING N N 316 
PRD_001014 C100 H169 SING N N 317 
PRD_001014 C101 O21  DOUB N N 318 
PRD_001014 C102 C103 SING N N 319 
PRD_001014 C102 H170 SING N N 320 
PRD_001014 C102 H171 SING N N 321 
PRD_001014 C103 C104 SING N N 322 
PRD_001014 C103 H172 SING N N 323 
PRD_001014 C103 H173 SING N N 324 
PRD_001014 C104 H174 SING N N 325 
PRD_001014 C104 H175 SING N N 326 
PRD_001014 N35  C105 SING N N 327 
PRD_001014 N35  H176 SING N N 328 
PRD_001014 C105 C106 SING N N 329 
PRD_001014 C105 C107 SING N N 330 
PRD_001014 C105 H177 SING N N 331 
PRD_001014 C106 O22  DOUB N N 332 
PRD_001014 C107 C108 SING N N 333 
PRD_001014 C107 C109 SING N N 334 
PRD_001014 C107 H178 SING N N 335 
PRD_001014 C108 H179 SING N N 336 
PRD_001014 C108 H180 SING N N 337 
PRD_001014 C108 H181 SING N N 338 
PRD_001014 C109 H182 SING N N 339 
PRD_001014 C109 H183 SING N N 340 
PRD_001014 C109 H184 SING N N 341 
PRD_001014 N36  C110 SING N N 342 
PRD_001014 N36  H185 SING N N 343 
PRD_001014 C110 C111 SING N N 344 
PRD_001014 C110 C112 SING N N 345 
PRD_001014 C110 H186 SING N N 346 
PRD_001014 C111 O23  DOUB N N 347 
PRD_001014 C111 O24  SING N N 348 
PRD_001014 C112 C113 SING N N 349 
PRD_001014 C112 H187 SING N N 350 
PRD_001014 C112 H188 SING N N 351 
PRD_001014 C113 C114 SING N N 352 
PRD_001014 C113 H189 SING N N 353 
PRD_001014 C113 H190 SING N N 354 
PRD_001014 C114 N37  SING N N 355 
PRD_001014 C114 H191 SING N N 356 
PRD_001014 C114 H192 SING N N 357 
PRD_001014 N37  C115 SING N N 358 
PRD_001014 N37  H193 SING N N 359 
PRD_001014 C115 N38  SING N N 360 
PRD_001014 C115 N39  DOUB N N 361 
PRD_001014 N38  H194 SING N N 362 
PRD_001014 N38  H195 SING N N 363 
PRD_001014 N39  H196 SING N N 364 
PRD_001014 N39  H197 SING N N 365 
PRD_001014 O24  H198 SING N N 366 
PRD_001014 C2   N2   SING N N 367 
PRD_001014 C11  N6   SING N N 368 
PRD_001014 C17  N7   SING N N 369 
PRD_001014 C22  N8   SING N N 370 
PRD_001014 C26  N10  SING N N 371 
PRD_001014 C32  N11  SING N N 372 
PRD_001014 C37  N15  SING N N 373 
PRD_001014 C43  N16  SING N N 374 
PRD_001014 C48  N17  SING N N 375 
PRD_001014 C57  N18  SING N N 376 
PRD_001014 C63  N19  SING N N 377 
PRD_001014 C68  N23  SING N N 378 
PRD_001014 C74  N24  SING N N 379 
PRD_001014 C79  N28  SING N N 380 
PRD_001014 C85  N29  SING N N 381 
PRD_001014 C90  N30  SING N N 382 
PRD_001014 C95  N34  SING N N 383 
PRD_001014 C101 N35  SING N N 384 
PRD_001014 C106 N36  SING N N 385 
# 
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_001014 InChI            InChI                1.03  
;InChI=1S/C115H191N39O24/c1-64(2)60-79(145-91(159)77(62-67-41-43-68(155)44-42-67)143-97(165)83-36-18-55-150(83)104(172)73(29-12-48-132-112(122)123)138-93(161)80-33-16-52-147(80)101(169)70(26-8-9-45-116)137-92(160)78(63-88(156)157)144-98(166)84-37-19-54-149(84)102(170)71(27-10-46-130-110(118)119)136-90(158)69(117)61-66-24-6-5-7-25-66)107(175)152-57-20-35-82(152)95(163)139-72(28-11-47-131-111(120)121)103(171)148-53-17-34-81(148)94(162)141-75(31-14-50-134-114(126)127)106(174)154-59-23-40-87(154)108(176)153-58-22-38-85(153)96(164)140-74(30-13-49-133-113(124)125)105(173)151-56-21-39-86(151)99(167)146-89(65(3)4)100(168)142-76(109(177)178)32-15-51-135-115(128)129/h41-44,64-66,69-87,89,155H,5-40,45-63,116-117H2,1-4H3,(H,136,158)(H,137,160)(H,138,161)(H,139,163)(H,140,164)(H,141,162)(H,142,168)(H,143,165)(H,144,166)(H,145,159)(H,146,167)(H,156,157)(H,177,178)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)/p+7
;
PRD_001014 InChIKey         InChI                1.03  ULQWNCUNDZGEEX-UHFFFAOYSA-U 
PRD_001014 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C4CCCN4C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(N)CC5CCCCC5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N7CCC[C@H]7C(=O)NC(CCCNC(N)=[NH2+])C(=O)N8CCCC8C(=O)N9CCCC9C(=O)NC(CCCNC(N)=[NH2+])C(=O)N%10CCCC%10C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O" 
PRD_001014 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C4CCCN4C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(N)CC5CCCCC5)C(=O)N6CCC[CH]6C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N7CCC[CH]7C(=O)NC(CCCNC(N)=[NH2+])C(=O)N8CCCC8C(=O)N9CCCC9C(=O)NC(CCCNC(N)=[NH2+])C(=O)N%10CCCC%10C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O" 
PRD_001014 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC1CCCCC1)N" 
PRD_001014 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCCNC(=[NH2+])N)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C7CCCN7C(=O)C(CCCNC(=[NH2+])N)NC(=O)C8CCCN8C(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)NC(=O)C9CCCN9C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC1CCCCC1)N" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001014 
_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)-2-[[(2S)-1-[[(2S)-6-azaniumyl-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-azanyl-3-cyclohexyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
;
# 
