data_PRDCC_002482
# 
_chem_comp.id                                    PRD_002482 
_chem_comp.name                                  "cyclic peptide MP-9903" 
_chem_comp.formula                               "C71 H108 N17 O20 S2" 
_chem_comp.formula_weight                        1583.849 
_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_002482 N1   N1   N 0 1 N N N -32.811 8.521  -9.666  2.149  -7.094  3.727  ALA 1  N    polymer 1 1 1   ? ? ? 
PRD_002482 C1   C1   C 0 1 N N S -32.569 8.954  -8.292  1.005  -6.338  3.200  ALA 1  CA   polymer 1 1 2   ? ? ? 
PRD_002482 C2   C2   C 0 1 N N N -31.114 9.461  -8.114  0.819  -6.661  1.740  ALA 1  C    polymer 1 1 3   ? ? ? 
PRD_002482 O1   O1   O 0 1 N N N -30.862 10.362 -7.317  1.566  -7.443  1.192  ALA 1  O    polymer 1 1 4   ? ? ? 
PRD_002482 C3   C3   C 0 1 N N N -32.864 7.796  -7.315  1.265  -4.839  3.362  ALA 1  CB   polymer 1 1 5   ? ? ? 
PRD_002482 C4   C4   C 0 1 N N N -28.486 12.767 -9.066  3.067  -4.205  -1.489 060 2  CS   polymer 1 1 6   ? ? ? 
PRD_002482 N2   N2   N 0 1 N N N -30.174 8.904  -8.878  -0.177 -6.080  1.042  060 2  N    polymer 1 1 7   ? ? ? 
PRD_002482 S1   S1   S 0 1 N N N -29.336 11.625 -10.211 2.114  -5.226  -0.331 060 2  S    polymer 1 1 8   ? ? ? 
PRD_002482 C5   C5   C 0 1 N N N -28.379 10.108 -10.053 0.555  -5.497  -1.219 060 2  C1   polymer 1 1 9   ? ? ? 
PRD_002482 C6   C6   C 0 1 N N S -28.753 9.284  -8.817  -0.358 -6.393  -0.377 060 2  CA   polymer 1 1 10  ? ? ? 
PRD_002482 O2   O2   O 0 1 N N N -27.227 7.659  -9.723  -2.152 -5.073  -1.162 060 2  O    polymer 1 1 11  ? ? ? 
PRD_002482 C7   C7   C 0 1 N N N -27.920 7.997  -8.769  -1.796 -6.164  -0.764 060 2  C    polymer 1 1 12  ? ? ? 
PRD_002482 N3   N3   N 0 1 N N N -27.893 7.298  -7.615  -2.684 -7.178  -0.669 PRO 3  N    polymer 1 1 13  ? ? ? 
PRD_002482 C8   C8   C 0 1 N N S -28.688 7.554  -6.396  -4.104 -7.078  -0.996 PRO 3  CA   polymer 1 1 14  ? ? ? 
PRD_002482 C9   C9   C 0 1 N N N -28.189 8.717  -5.539  -4.793 -6.158  -0.015 PRO 3  C    polymer 1 1 15  ? ? ? 
PRD_002482 O3   O3   O 0 1 N N N -28.979 9.271  -4.766  -5.067 -6.537  1.100  PRO 3  O    polymer 1 1 16  ? ? ? 
PRD_002482 C10  C10  C 0 1 N N N -28.589 6.240  -5.599  -4.728 -8.474  -0.899 PRO 3  CB   polymer 1 1 17  ? ? ? 
PRD_002482 C11  C11  C 0 1 N N N -27.958 5.243  -6.501  -3.579 -9.436  -0.573 PRO 3  CG   polymer 1 1 18  ? ? ? 
PRD_002482 C12  C12  C 0 1 N N N -27.193 6.000  -7.549  -2.387 -8.539  -0.225 PRO 3  CD   polymer 1 1 19  ? ? ? 
PRD_002482 N4   N4   N 0 1 N N N -26.905 9.072  -5.641  -5.099 -4.894  -0.428 LEU 4  N    polymer 1 1 20  ? ? ? 
PRD_002482 C13  C13  C 0 1 N N S -26.400 10.203 -4.843  -5.742 -4.018  0.572  LEU 4  CA   polymer 1 1 21  ? ? ? 
PRD_002482 C14  C14  C 0 1 N N N -26.532 11.492 -5.646  -6.491 -2.934  -0.161 LEU 4  C    polymer 1 1 22  ? ? ? 
PRD_002482 O4   O4   O 0 1 N N N -26.373 11.469 -6.877  -6.336 -2.790  -1.357 LEU 4  O    polymer 1 1 23  ? ? ? 
PRD_002482 C15  C15  C 0 1 N N N -24.916 9.976  -4.560  -4.671 -3.381  1.463  LEU 4  CB   polymer 1 1 24  ? ? ? 
PRD_002482 C16  C16  C 0 1 N N N -24.635 8.870  -3.536  -5.345 -2.605  2.596  LEU 4  CG   polymer 1 1 25  ? ? ? 
PRD_002482 C17  C17  C 0 1 N N N -23.195 8.429  -3.632  -6.140 -3.573  3.474  LEU 4  CD1  polymer 1 1 26  ? ? ? 
PRD_002482 C18  C18  C 0 1 N N N -24.907 9.385  -2.150  -4.278 -1.908  3.442  LEU 4  CD2  polymer 1 1 27  ? ? ? 
PRD_002482 N5   N5   N 0 1 N N N -26.783 12.616 -4.962  -7.335 -2.130  0.530  TYR 5  N    polymer 1 1 28  ? ? ? 
PRD_002482 C19  C19  C 0 1 N N S -26.806 13.870 -5.681  -8.033 -1.066  -0.219 TYR 5  CA   polymer 1 1 29  ? ? ? 
PRD_002482 C20  C20  C 0 1 N N N -25.364 14.357 -5.822  -8.127 0.151   0.668  TYR 5  C    polymer 1 1 30  ? ? ? 
PRD_002482 O5   O5   O 0 1 N N N -24.704 14.597 -4.807  -8.857 0.127   1.638  TYR 5  O    polymer 1 1 31  ? ? ? 
PRD_002482 C21  C21  C 0 1 N N N -27.672 14.923 -4.992  -9.445 -1.539  -0.580 TYR 5  CB   polymer 1 1 32  ? ? ? 
PRD_002482 C22  C22  C 0 1 Y N N -27.726 16.164 -5.845  -9.356 -2.704  -1.532 TYR 5  CG   polymer 1 1 33  ? ? ? 
PRD_002482 C23  C23  C 0 1 Y N N -28.519 16.211 -6.985  -9.299 -3.995  -1.039 TYR 5  CD1  polymer 1 1 34  ? ? ? 
PRD_002482 C24  C24  C 0 1 Y N N -26.863 17.219 -5.618  -9.337 -2.481  -2.896 TYR 5  CD2  polymer 1 1 35  ? ? ? 
PRD_002482 C25  C25  C 0 1 Y N N -28.513 17.319 -7.821  -9.218 -5.064  -1.910 TYR 5  CE1  polymer 1 1 36  ? ? ? 
PRD_002482 C26  C26  C 0 1 Y N N -26.857 18.335 -6.437  -9.255 -3.547  -3.771 TYR 5  CE2  polymer 1 1 37  ? ? ? 
PRD_002482 C27  C27  C 0 1 Y N N -27.644 18.357 -7.570  -9.192 -4.843  -3.279 TYR 5  CZ   polymer 1 1 38  ? ? ? 
PRD_002482 O6   O6   O 0 1 N N N -27.651 19.454 -8.410  -9.112 -5.893  -4.137 TYR 5  OH   polymer 1 1 39  ? ? ? 
PRD_002482 N6   N6   N 0 1 N N N -24.832 14.399 -7.058  -7.382 1.253   0.374  ILE 6  N    polymer 1 1 40  ? ? ? 
PRD_002482 C28  C28  C 0 1 N N S -23.490 14.838 -7.390  -7.479 2.386   1.323  ILE 6  CA   polymer 1 1 41  ? ? ? 
PRD_002482 C29  C29  C 0 1 N N N -23.696 15.905 -8.455  -6.944 3.628   0.664  ILE 6  C    polymer 1 1 42  ? ? ? 
PRD_002482 O7   O7   O 0 1 N N N -24.280 15.628 -9.505  -6.738 3.616   -0.533 ILE 6  O    polymer 1 1 43  ? ? ? 
PRD_002482 C30  C30  C 0 1 N N S -22.640 13.648 -7.897  -6.650 2.072   2.573  ILE 6  CB   polymer 1 1 44  ? ? ? 
PRD_002482 C31  C31  C 0 1 N N N -22.494 12.567 -6.779  -5.222 1.708   2.160  ILE 6  CG1  polymer 1 1 45  ? ? ? 
PRD_002482 C32  C32  C 0 1 N N N -21.284 14.120 -8.342  -7.280 0.895   3.320  ILE 6  CG2  polymer 1 1 46  ? ? ? 
PRD_002482 C33  C33  C 0 1 N N N -21.862 11.286 -7.192  -4.355 1.545   3.410  ILE 6  CD1  polymer 1 1 47  ? ? ? 
PRD_002482 N7   N7   N 0 1 N N N -23.292 17.140 -8.168  -6.694 4.752   1.379  SER 7  N    polymer 1 1 48  ? ? ? 
PRD_002482 C34  C34  C 0 1 N N S -23.605 18.287 -9.026  -6.062 5.875   0.652  SER 7  CA   polymer 1 1 49  ? ? ? 
PRD_002482 C35  C35  C 0 1 N N N -23.166 18.145 -10.483 -4.693 6.116   1.218  SER 7  C    polymer 1 1 50  ? ? ? 
PRD_002482 O8   O8   O 0 1 N N N -23.883 18.618 -11.361 -4.577 6.312   2.405  SER 7  O    polymer 1 1 51  ? ? ? 
PRD_002482 C36  C36  C 0 1 N N N -23.060 19.589 -8.418  -6.914 7.136   0.809  SER 7  CB   polymer 1 1 52  ? ? ? 
PRD_002482 O9   O9   O 0 1 N N N -21.656 19.595 -8.531  -6.925 7.536   2.180  SER 7  OG   polymer 1 1 53  ? ? ? 
PRD_002482 N8   N8   N 0 1 N N N -22.029 17.518 -10.758 -3.593 6.126   0.421  TYR 8  N    polymer 1 1 54  ? ? ? 
PRD_002482 C37  C37  C 0 1 N N S -21.511 17.386 -12.124 -2.300 6.397   1.092  TYR 8  CA   polymer 1 1 55  ? ? ? 
PRD_002482 C38  C38  C 0 1 N N N -21.882 16.060 -12.807 -1.420 7.175   0.154  TYR 8  C    polymer 1 1 56  ? ? ? 
PRD_002482 O10  O10  O 0 1 N N N -21.381 15.783 -13.911 -1.939 7.721   -0.801 TYR 8  O    polymer 1 1 57  ? ? ? 
PRD_002482 C39  C39  C 0 1 N N N -19.984 17.588 -12.135 -1.628 5.064   1.438  TYR 8  CB   polymer 1 1 58  ? ? ? 
PRD_002482 C40  C40  C 0 1 Y N N -19.288 16.695 -11.141 -1.468 4.241   0.186  TYR 8  CG   polymer 1 1 59  ? ? ? 
PRD_002482 C41  C41  C 0 1 Y N N -18.989 15.376 -11.453 -0.278 4.279   -0.517 TYR 8  CD1  polymer 1 1 60  ? ? ? 
PRD_002482 C42  C42  C 0 1 Y N N -18.962 17.155 -9.875  -2.509 3.447   -0.256 TYR 8  CD2  polymer 1 1 61  ? ? ? 
PRD_002482 C43  C43  C 0 1 Y N N -18.421 14.522 -10.519 -0.129 3.526   -1.666 TYR 8  CE1  polymer 1 1 62  ? ? ? 
PRD_002482 C44  C44  C 0 1 Y N N -18.360 16.324 -8.944  -2.365 2.691   -1.403 TYR 8  CE2  polymer 1 1 63  ? ? ? 
PRD_002482 C45  C45  C 0 1 Y N N -18.091 15.004 -9.268  -1.174 2.732   -2.114 TYR 8  CZ   polymer 1 1 64  ? ? ? 
PRD_002482 O11  O11  O 0 1 N N N -17.529 14.151 -8.348  -1.030 1.990   -3.244 TYR 8  OH   polymer 1 1 65  ? ? ? 
PRD_002482 N9   N9   N 0 1 N N N -22.682 15.206 -12.139 -0.079 7.302   0.326  ASP 9  N    polymer 1 1 66  ? ? ? 
PRD_002482 C46  C46  C 0 1 N N S -23.089 13.940 -12.752 0.644  8.015   -0.744 ASP 9  CA   polymer 1 1 67  ? ? ? 
PRD_002482 C47  C47  C 0 1 N N N -24.184 14.327 -13.773 1.953  7.372   -1.073 ASP 9  C    polymer 1 1 68  ? ? ? 
PRD_002482 O12  O12  O 0 1 N N N -25.204 14.911 -13.390 2.028  6.748   -2.128 ASP 9  O    polymer 1 1 69  ? ? ? 
PRD_002482 C48  C48  C 0 1 N N N -23.640 13.016 -11.669 0.808  9.487   -0.384 ASP 9  CB   polymer 1 1 70  ? ? ? 
PRD_002482 C49  C49  C 0 1 N N N -24.170 11.695 -12.169 1.472  10.213  -1.525 ASP 9  CG   polymer 1 1 71  ? ? ? 
PRD_002482 O13  O13  O 0 1 N N N -24.417 11.574 -13.413 1.852  9.598   -2.493 ASP 9  OD1  polymer 1 1 72  ? ? ? 
PRD_002482 O14  O14  O 0 1 N N N -24.371 10.793 -11.334 1.640  11.543  -1.466 ASP 9  OD2  polymer 1 1 73  ? ? ? 
PRD_002482 N10  N10  N 0 1 N N N -24.009 13.984 -15.063 3.067  7.424   -0.318 PRO 10 N    polymer 1 1 74  ? ? ? 
PRD_002482 C50  C50  C 0 1 N N S -25.013 14.389 -16.066 4.310  6.707   -0.650 PRO 10 CA   polymer 1 1 75  ? ? ? 
PRD_002482 C51  C51  C 0 1 N N N -26.427 13.901 -15.751 4.076  5.280   -1.017 PRO 10 C    polymer 1 1 76  ? ? ? 
PRD_002482 O15  O15  O 0 1 N N N -27.405 14.576 -16.081 2.956  4.823   -0.946 PRO 10 O    polymer 1 1 77  ? ? ? 
PRD_002482 C52  C52  C 0 1 N N N -24.492 13.787 -17.384 5.294  6.841   0.521  PRO 10 CB   polymer 1 1 78  ? ? ? 
PRD_002482 C53  C53  C 0 1 N N N -23.423 12.854 -17.024 4.758  8.039   1.331  PRO 10 CG   polymer 1 1 79  ? ? ? 
PRD_002482 C54  C54  C 0 1 N N N -22.875 13.268 -15.669 3.283  8.188   0.914  PRO 10 CD   polymer 1 1 80  ? ? ? 
PRD_002482 N11  N11  N 0 1 N N N -26.542 12.727 -15.100 5.092  4.470   -1.403 VAL 11 N    polymer 1 1 81  ? ? ? 
PRD_002482 C55  C55  C 0 1 N N S -27.858 12.218 -14.730 4.754  3.214   -2.081 VAL 11 CA   polymer 1 1 82  ? ? ? 
PRD_002482 C56  C56  C 0 1 N N N -28.518 13.115 -13.678 4.909  2.016   -1.183 VAL 11 C    polymer 1 1 83  ? ? ? 
PRD_002482 O16  O16  O 0 1 N N N -29.728 13.342 -13.704 5.243  2.143   -0.025 VAL 11 O    polymer 1 1 84  ? ? ? 
PRD_002482 C57  C57  C 0 1 N N N -27.786 10.744 -14.284 5.675  3.050   -3.295 VAL 11 CB   polymer 1 1 85  ? ? ? 
PRD_002482 C58  C58  C 0 1 N N N -29.160 10.262 -13.847 5.488  4.238   -4.241 VAL 11 CG1  polymer 1 1 86  ? ? ? 
PRD_002482 C59  C59  C 0 1 N N N -27.240 9.879  -15.408 7.131  2.996   -2.827 VAL 11 CG2  polymer 1 1 87  ? ? ? 
PRD_002482 N12  N12  N 0 1 N N N -27.711 13.646 -12.735 4.653  0.788   -1.727 CYS 12 N    polymer 1 1 88  ? ? ? 
PRD_002482 C60  C60  C 0 1 N N R -28.248 14.582 -11.737 4.792  -0.403  -0.860 CYS 12 CA   polymer 1 1 89  ? ? ? 
PRD_002482 C61  C61  C 0 1 N N N -28.601 15.914 -12.347 6.207  -0.918  -0.920 CYS 12 C    polymer 1 1 90  ? ? ? 
PRD_002482 O17  O17  O 0 1 N N N -29.557 16.540 -11.886 6.924  -0.613  -1.850 CYS 12 O    polymer 1 1 91  ? ? ? 
PRD_002482 C62  C62  C 0 1 N N N -27.265 14.789 -10.588 3.836  -1.472  -1.397 CYS 12 CB   polymer 1 1 92  ? ? ? 
PRD_002482 S2   S2   S 0 1 N N N -26.860 13.284 -9.645  4.120  -3.055  -0.557 CYS 12 SG   polymer 1 1 93  ? ? ? 
PRD_002482 N13  N13  N 0 1 N N N -27.807 16.355 -13.340 6.677  -1.716  0.059  ARG 13 N    polymer 1 1 94  ? ? ? 
PRD_002482 C63  C63  C 0 1 N N S -28.078 17.637 -13.999 8.053  -2.216  0.000  ARG 13 CA   polymer 1 1 95  ? ? ? 
PRD_002482 C64  C64  C 0 1 N N N -29.408 17.569 -14.773 8.098  -3.465  -0.842 ARG 13 C    polymer 1 1 96  ? ? ? 
PRD_002482 O18  O18  O 0 1 N N N -30.032 18.611 -14.977 7.081  -3.895  -1.343 ARG 13 O    polymer 1 1 97  ? ? ? 
PRD_002482 C65  C65  C 0 1 N N N -26.944 18.014 -14.951 8.540  -2.537  1.415  ARG 13 CB   polymer 1 1 98  ? ? ? 
PRD_002482 C66  C66  C 0 1 N N N -25.580 18.272 -14.322 8.613  -1.247  2.234  ARG 13 CG   polymer 1 1 99  ? ? ? 
PRD_002482 C67  C67  C 0 1 N N N -24.750 18.944 -15.415 9.100  -1.567  3.648  ARG 13 CD   polymer 1 1 100 ? ? ? 
PRD_002482 N14  N14  N 0 1 N N N -23.345 19.160 -15.072 9.169  -0.332  4.432  ARG 13 NE   polymer 1 1 101 ? ? ? 
PRD_002482 C68  C68  C 0 1 N N N -22.895 20.217 -14.403 9.582  -0.371  5.736  ARG 13 CZ   polymer 1 1 102 ? ? ? 
PRD_002482 N15  N15  N 0 1 N N N -21.596 20.362 -14.178 9.920  -1.533  6.292  ARG 13 NH1  polymer 1 1 103 ? ? ? 
PRD_002482 N16  N16  N 1 1 N N N -23.742 21.123 -13.931 9.645  0.752   6.449  ARG 13 NH2  polymer 1 1 104 ? ? ? 
PRD_002482 N17  N17  N 0 1 N N N -29.736 16.411 -15.351 9.268  -4.104  -1.038 ALA 14 N    polymer 1 1 105 ? ? ? 
PRD_002482 C69  C69  C 0 1 N N S ?       ?      ?       9.312  -5.318  -1.856 ALA 14 CA   polymer 1 1 106 ? ? ? 
PRD_002482 C70  C70  C 0 1 N N N ?       ?      ?       10.696 -5.490  -2.426 ALA 14 C    polymer 1 1 107 ? ? ? 
PRD_002482 O19  O19  O 0 1 N N N ?       ?      ?       11.558 -4.681  -2.175 ALA 14 O    polymer 1 1 108 ? ? ? 
PRD_002482 C71  C71  C 0 1 N N N ?       ?      ?       8.964  -6.530  -0.990 ALA 14 CB   polymer 1 1 109 ? ? ? 
PRD_002482 O20  O20  O 0 1 N Y N ?       ?      ?       10.972 -6.542  -3.214 ALA 14 OXT  polymer 1 1 110 ? ? ? 
PRD_002482 H1   H1   H 0 1 N N N -33.754 8.200  -9.754  2.294  -6.894  4.705  ALA 1  H    polymer 1 1 111 ? ? ? 
PRD_002482 H2   H2   H 0 1 N Y N -32.662 9.289  -10.289 2.030  -8.084  3.573  ALA 1  H2   polymer 1 1 112 ? ? ? 
PRD_002482 H3   H3   H 0 1 N N N -33.249 9.784  -8.051  0.104  -6.612  3.750  ALA 1  HA   polymer 1 1 113 ? ? ? 
PRD_002482 H4   H4   H 0 1 N N N -32.679 8.130  -6.283  0.416  -4.278  2.971  ALA 1  HB1  polymer 1 1 114 ? ? ? 
PRD_002482 H5   H5   H 0 1 N N N -33.915 7.488  -7.418  1.399  -4.606  4.418  ALA 1  HB2  polymer 1 1 115 ? ? ? 
PRD_002482 H6   H6   H 0 1 N N N -32.208 6.944  -7.547  2.166  -4.565  2.812  ALA 1  HB3  polymer 1 1 116 ? ? ? 
PRD_002482 H7   H7   H 0 1 N N N -29.112 13.663 -8.939  3.690  -4.845  -2.113 060 2  HCS2 polymer 1 1 117 ? ? ? 
PRD_002482 H8   H8   H 0 1 N N N -28.366 12.263 -8.096  2.382  -3.638  -2.120 060 2  HB   polymer 1 1 118 ? ? ? 
PRD_002482 H9   H9   H 0 1 N N N -30.448 8.192  -9.525  -0.775 -5.454  1.480  060 2  H    polymer 1 1 119 ? ? ? 
PRD_002482 H10  H10  H 0 1 N N N -28.550 9.492  -10.948 0.069  -4.536  -1.390 060 2  H1   polymer 1 1 120 ? ? ? 
PRD_002482 H11  H11  H 0 1 N N N -27.313 10.372 -9.987  0.763  -5.978  -2.174 060 2  H1A  polymer 1 1 121 ? ? ? 
PRD_002482 H12  H12  H 0 1 N N N -28.558 9.877  -7.911  -0.096 -7.436  -0.553 060 2  HA   polymer 1 1 122 ? ? ? 
PRD_002482 H13  H13  H 0 1 N N N -29.740 7.730  -6.666  -4.232 -6.685  -2.008 PRO 3  HA   polymer 1 1 123 ? ? ? 
PRD_002482 H14  H14  H 0 1 N N N -27.969 6.386  -4.702  -5.474 -8.499  -0.105 PRO 3  HB2  polymer 1 1 124 ? ? ? 
PRD_002482 H15  H15  H 0 1 N N N -29.592 5.901  -5.301  -5.190 -8.742  -1.849 PRO 3  HB3  polymer 1 1 125 ? ? ? 
PRD_002482 H16  H16  H 0 1 N N N -27.274 4.599  -5.929  -3.842 -10.061 0.281  PRO 3  HG2  polymer 1 1 126 ? ? ? 
PRD_002482 H17  H17  H 0 1 N N N -28.733 4.624  -6.976  -3.349 -10.055 -1.440 PRO 3  HG3  polymer 1 1 127 ? ? ? 
PRD_002482 H18  H18  H 0 1 N N N -27.234 5.481  -8.518  -1.493 -8.903  -0.733 PRO 3  HD2  polymer 1 1 128 ? ? ? 
PRD_002482 H19  H19  H 0 1 N N N -26.143 6.134  -7.250  -2.229 -8.544  0.854  PRO 3  HD3  polymer 1 1 129 ? ? ? 
PRD_002482 H20  H20  H 0 1 N N N -26.292 8.574  -6.254  -4.903 -4.593  -1.331 LEU 4  H    polymer 1 1 130 ? ? ? 
PRD_002482 H21  H21  H 0 1 N N N -26.954 10.290 -3.897  -6.435 -4.595  1.184  LEU 4  HA   polymer 1 1 131 ? ? ? 
PRD_002482 H22  H22  H 0 1 N N N -24.422 9.705  -5.505  -4.037 -4.162  1.884  LEU 4  HB2  polymer 1 1 132 ? ? ? 
PRD_002482 H23  H23  H 0 1 N N N -24.489 10.916 -4.179  -4.061 -2.700  0.868  LEU 4  HB3  polymer 1 1 133 ? ? ? 
PRD_002482 H24  H24  H 0 1 N N N -25.293 8.013  -3.744  -6.019 -1.859  2.175  LEU 4  HG   polymer 1 1 134 ? ? ? 
PRD_002482 H25  H25  H 0 0 N N N -23.004 7.636  -2.894  -5.456 -4.270  3.959  LEU 4  HD11 polymer 1 1 135 ? ? ? 
PRD_002482 H26  H26  H 0 0 N N N -22.996 8.044  -4.643  -6.684 -3.011  4.234  LEU 4  HD12 polymer 1 1 136 ? ? ? 
PRD_002482 H27  H27  H 0 0 N N N -22.535 9.285  -3.429  -6.846 -4.127  2.857  LEU 4  HD13 polymer 1 1 137 ? ? ? 
PRD_002482 H28  H28  H 0 0 N N N -24.705 8.590  -1.417  -3.711 -1.218  2.816  LEU 4  HD21 polymer 1 1 138 ? ? ? 
PRD_002482 H29  H29  H 0 0 N N N -24.255 10.247 -1.945  -4.758 -1.355  4.249  LEU 4  HD22 polymer 1 1 139 ? ? ? 
PRD_002482 H30  H30  H 0 0 N N N -25.960 9.695  -2.074  -3.604 -2.653  3.863  LEU 4  HD23 polymer 1 1 140 ? ? ? 
PRD_002482 H31  H31  H 0 1 N N N -26.951 12.588 -3.977  -7.477 -2.243  1.488  TYR 5  H    polymer 1 1 141 ? ? ? 
PRD_002482 H32  H32  H 0 1 N N N -27.210 13.701 -6.690  -7.476 -0.827  -1.122 TYR 5  HA   polymer 1 1 142 ? ? ? 
PRD_002482 H33  H33  H 0 1 N N N -28.689 14.528 -4.854  -9.967 -1.848  0.325  TYR 5  HB2  polymer 1 1 143 ? ? ? 
PRD_002482 H34  H34  H 0 1 N N N -27.239 15.170 -4.012  -9.991 -0.723  -1.054 TYR 5  HB3  polymer 1 1 144 ? ? ? 
PRD_002482 H35  H35  H 0 1 N N N -29.152 15.370 -7.225  -9.318 -4.167  0.027  TYR 5  HD1  polymer 1 1 145 ? ? ? 
PRD_002482 H36  H36  H 0 1 N N N -26.179 17.172 -4.784  -9.385 -1.472  -3.279 TYR 5  HD2  polymer 1 1 146 ? ? ? 
PRD_002482 H37  H37  H 0 1 N N N -29.186 17.367 -8.664  -9.173 -6.072  -1.524 TYR 5  HE1  polymer 1 1 147 ? ? ? 
PRD_002482 H38  H38  H 0 1 N N N -26.239 19.185 -6.190  -9.241 -3.372  -4.837 TYR 5  HE2  polymer 1 1 148 ? ? ? 
PRD_002482 H39  H39  H 0 1 N N N -27.004 20.084 -8.115  -9.970 -6.246  -4.410 TYR 5  HH   polymer 1 1 149 ? ? ? 
PRD_002482 H40  H40  H 0 1 N N N -25.414 14.101 -7.815  -6.814 1.294   -0.412 ILE 6  H    polymer 1 1 150 ? ? ? 
PRD_002482 H41  H41  H 0 1 N N N -23.001 15.284 -6.511  -8.521 2.538   1.600  ILE 6  HA   polymer 1 1 151 ? ? ? 
PRD_002482 H42  H42  H 0 1 N N N -23.158 13.191 -8.753  -6.628 2.946   3.224  ILE 6  HB   polymer 1 1 152 ? ? ? 
PRD_002482 H43  H43  H 0 0 N N N -21.885 12.998 -5.971  -5.233 0.772   1.601  ILE 6  HG12 polymer 1 1 153 ? ? ? 
PRD_002482 H44  H44  H 0 0 N N N -23.500 12.339 -6.398  -4.812 2.501   1.534  ILE 6  HG13 polymer 1 1 154 ? ? ? 
PRD_002482 H45  H45  H 0 0 N N N -20.695 13.262 -8.698  -6.779 0.763   4.279  ILE 6  HG21 polymer 1 1 155 ? ? ? 
PRD_002482 H46  H46  H 0 0 N N N -21.399 14.849 -9.157  -8.338 1.095   3.488  ILE 6  HG22 polymer 1 1 156 ? ? ? 
PRD_002482 H47  H47  H 0 0 N N N -20.765 14.594 -7.496  -7.172 -0.013  2.726  ILE 6  HG23 polymer 1 1 157 ? ? ? 
PRD_002482 H48  H48  H 0 0 N N N -21.812 10.606 -6.329  -3.323 1.357   3.115  ILE 6  HD11 polymer 1 1 158 ? ? ? 
PRD_002482 H49  H49  H 0 0 N N N -22.461 10.822 -7.990  -4.402 2.457   4.006  ILE 6  HD12 polymer 1 1 159 ? ? ? 
PRD_002482 H50  H50  H 0 0 N N N -20.845 11.482 -7.563  -4.723 0.706   4.001  ILE 6  HD13 polymer 1 1 160 ? ? ? 
PRD_002482 H51  H51  H 0 1 N N N -22.756 17.291 -7.338  -6.912 4.829   2.323  SER 7  H    polymer 1 1 161 ? ? ? 
PRD_002482 H52  H52  H 0 1 N N N -24.700 18.389 -9.041  -5.967 5.626   -0.406 SER 7  HA   polymer 1 1 162 ? ? ? 
PRD_002482 H53  H53  H 0 1 N N N -23.477 20.451 -8.958  -6.494 7.936   0.200  SER 7  HB2  polymer 1 1 163 ? ? ? 
PRD_002482 H54  H54  H 0 1 N N N -23.345 19.648 -7.357  -7.933 6.928   0.482  SER 7  HB3  polymer 1 1 164 ? ? ? 
PRD_002482 H55  H55  H 0 1 N N N -21.311 20.397 -8.157  -7.448 8.330   2.354  SER 7  HG   polymer 1 1 165 ? ? ? 
PRD_002482 H56  H56  H 0 1 N N N -21.505 17.120 -10.005 -3.655 5.962   -0.534 TYR 8  H    polymer 1 1 166 ? ? ? 
PRD_002482 H57  H57  H 0 1 N N N -21.947 18.194 -12.730 -2.467 6.975   1.996  TYR 8  HA   polymer 1 1 167 ? ? ? 
PRD_002482 H58  H58  H 0 1 N N N -19.603 17.362 -13.142 -0.647 5.254   1.876  TYR 8  HB2  polymer 1 1 168 ? ? ? 
PRD_002482 H59  H59  H 0 1 N N N -19.763 18.636 -11.886 -2.245 4.521   2.153  TYR 8  HB3  polymer 1 1 169 ? ? ? 
PRD_002482 H60  H60  H 0 1 N N N -19.203 15.006 -12.445 0.536  4.898   -0.169 TYR 8  HD1  polymer 1 1 170 ? ? ? 
PRD_002482 H61  H61  H 0 1 N N N -19.181 18.179 -9.610  -3.436 3.416   0.298  TYR 8  HD2  polymer 1 1 171 ? ? ? 
PRD_002482 H62  H62  H 0 1 N N N -18.238 13.487 -10.769 0.801  3.556   -2.215 TYR 8  HE1  polymer 1 1 172 ? ? ? 
PRD_002482 H63  H63  H 0 1 N N N -18.101 16.705 -7.967  -3.179 2.070   -1.747 TYR 8  HE2  polymer 1 1 173 ? ? ? 
PRD_002482 H64  H64  H 0 1 N N N -17.359 14.623 -7.541  -0.756 1.077   -3.083 TYR 8  HH   polymer 1 1 174 ? ? ? 
PRD_002482 H65  H65  H 0 1 N N N -23.000 15.438 -11.220 0.374  6.952   1.106  ASP 9  H    polymer 1 1 175 ? ? ? 
PRD_002482 H66  H66  H 0 1 N N N -22.245 13.460 -13.269 0.013  7.959   -1.654 ASP 9  HA   polymer 1 1 176 ? ? ? 
PRD_002482 H67  H67  H 0 1 N N N -22.832 12.810 -10.952 -0.172 9.926   -0.194 ASP 9  HB2  polymer 1 1 177 ? ? ? 
PRD_002482 H68  H68  H 0 1 N N N -24.460 13.541 -11.157 1.424  9.575   0.511  ASP 9  HB3  polymer 1 1 178 ? ? ? 
PRD_002482 H69  H69  H 0 1 N N N -24.727 10.029 -11.772 2.072  11.965  -2.223 ASP 9  HD2  polymer 1 1 179 ? ? ? 
PRD_002482 H70  H70  H 0 1 N N N -25.025 15.485 -16.157 4.753  7.222   -1.520 PRO 10 HA   polymer 1 1 180 ? ? ? 
PRD_002482 H71  H71  H 0 1 N N N -25.302 13.254 -17.904 5.299  5.937   1.130  PRO 10 HB2  polymer 1 1 181 ? ? ? 
PRD_002482 H72  H72  H 0 1 N N N -24.099 14.582 -18.035 6.299  7.060   0.153  PRO 10 HB3  polymer 1 1 182 ? ? ? 
PRD_002482 H73  H73  H 0 1 N N N -23.824 11.831 -16.968 4.830  7.850   2.399  PRO 10 HG2  polymer 1 1 183 ? ? ? 
PRD_002482 H74  H74  H 0 1 N N N -22.623 12.894 -17.778 5.301  8.946   1.071  PRO 10 HG3  polymer 1 1 184 ? ? ? 
PRD_002482 H75  H75  H 0 1 N N N -22.003 13.929 -15.780 3.090  9.248   0.737  PRO 10 HD2  polymer 1 1 185 ? ? ? 
PRD_002482 H76  H76  H 0 1 N N N -22.595 12.389 -15.069 2.631  7.826   1.708  PRO 10 HD3  polymer 1 1 186 ? ? ? 
PRD_002482 H77  H77  H 0 1 N N N -25.722 12.203 -14.870 6.018  4.722   -1.240 VAL 11 H    polymer 1 1 187 ? ? ? 
PRD_002482 H78  H78  H 0 1 N N N -28.496 12.250 -15.625 3.721  3.262   -2.432 VAL 11 HA   polymer 1 1 188 ? ? ? 
PRD_002482 H79  H79  H 0 1 N N N -27.102 10.676 -13.426 5.427  2.127   -3.818 VAL 11 HB   polymer 1 1 189 ? ? ? 
PRD_002482 H80  H80  H 0 0 N N N -29.097 9.210  -13.531 5.654  5.167   -3.695 VAL 11 HG11 polymer 1 1 190 ? ? ? 
PRD_002482 H81  H81  H 0 0 N N N -29.514 10.877 -13.006 6.203  4.166   -5.061 VAL 11 HG12 polymer 1 1 191 ? ? ? 
PRD_002482 H82  H82  H 0 0 N N N -29.864 10.351 -14.688 4.475  4.228   -4.641 VAL 11 HG13 polymer 1 1 192 ? ? ? 
PRD_002482 H83  H83  H 0 0 N N N -27.194 8.831  -15.076 7.264  2.149   -2.153 VAL 11 HG21 polymer 1 1 193 ? ? ? 
PRD_002482 H84  H84  H 0 0 N N N -27.900 9.957  -16.284 7.786  2.879   -3.691 VAL 11 HG22 polymer 1 1 194 ? ? ? 
PRD_002482 H85  H85  H 0 0 N N N -26.230 10.222 -15.677 7.380  3.919   -2.304 VAL 11 HG23 polymer 1 1 195 ? ? ? 
PRD_002482 H86  H86  H 0 1 N N N -26.742 13.401 -12.715 4.385  0.692   -2.657 CYS 12 H    polymer 1 1 196 ? ? ? 
PRD_002482 H87  H87  H 0 1 N N N -29.167 14.149 -11.316 4.534  -0.150  0.167  CYS 12 HA   polymer 1 1 197 ? ? ? 
PRD_002482 H88  H88  H 0 1 N N N -26.331 15.192 -11.006 2.809  -1.153  -1.221 CYS 12 HB2  polymer 1 1 198 ? ? ? 
PRD_002482 H89  H89  H 0 1 N N N -27.701 15.521 -9.893  3.997  -1.596  -2.468 CYS 12 HB3  polymer 1 1 199 ? ? ? 
PRD_002482 H90  H90  H 0 1 N N N -27.025 15.804 -13.631 6.104  -1.960  0.803  ARG 13 H    polymer 1 1 200 ? ? ? 
PRD_002482 H91  H91  H 0 1 N N N -28.165 18.424 -13.235 8.697  -1.456  -0.442 ARG 13 HA   polymer 1 1 201 ? ? ? 
PRD_002482 H92  H92  H 0 1 N N N -26.828 17.192 -15.673 7.845  -3.230  1.890  ARG 13 HB2  polymer 1 1 202 ? ? ? 
PRD_002482 H93  H93  H 0 1 N N N -27.245 18.929 -15.482 9.529  -2.991  1.364  ARG 13 HB3  polymer 1 1 203 ? ? ? 
PRD_002482 H94  H94  H 0 1 N N N -25.678 18.935 -13.450 9.307  -0.553  1.759  ARG 13 HG2  polymer 1 1 204 ? ? ? 
PRD_002482 H95  H95  H 0 1 N N N -25.114 17.325 -14.012 7.623  -0.792  2.284  ARG 13 HG3  polymer 1 1 205 ? ? ? 
PRD_002482 H96  H96  H 0 1 N N N -24.790 18.310 -16.313 8.405  -2.260  4.123  ARG 13 HD2  polymer 1 1 206 ? ? ? 
PRD_002482 H97  H97  H 0 1 N N N -25.203 19.922 -15.636 10.089 -2.022  3.597  ARG 13 HD3  polymer 1 1 207 ? ? ? 
PRD_002482 H98  H98  H 0 1 N N N -22.681 18.469 -15.359 8.923  0.515   4.027  ARG 13 HE   polymer 1 1 208 ? ? ? 
PRD_002482 H99  H99  H 0 0 N N N -21.263 21.148 -13.657 9.874  -2.351  5.773  ARG 13 HH11 polymer 1 1 209 ? ? ? 
PRD_002482 H100 H100 H 0 0 N N N -20.949 19.685 -14.529 10.213 -1.561  7.217  ARG 13 HH12 polymer 1 1 210 ? ? ? 
PRD_002482 H101 H101 H 0 0 N N N -23.399 21.905 -13.411 9.938  0.724   7.373  ARG 13 HH21 polymer 1 1 211 ? ? ? 
PRD_002482 H102 H102 H 0 0 N N N -24.723 21.023 -14.095 9.399  1.598   6.044  ARG 13 HH22 polymer 1 1 212 ? ? ? 
PRD_002482 H103 H103 H 0 1 N N N -30.477 16.108 -15.951 10.082 -3.760  -0.636 ALA 14 H    polymer 1 1 213 ? ? ? 
PRD_002482 H104 H104 H 0 1 N N N ?       ?      ?       8.592  -5.234  -2.670 ALA 14 HA   polymer 1 1 214 ? ? ? 
PRD_002482 H105 H105 H 0 1 N N N ?       ?      ?       8.996  -7.434  -1.599 ALA 14 HB1  polymer 1 1 215 ? ? ? 
PRD_002482 H106 H106 H 0 1 N N N ?       ?      ?       9.684  -6.615  -0.176 ALA 14 HB2  polymer 1 1 216 ? ? ? 
PRD_002482 H107 H107 H 0 1 N N N ?       ?      ?       7.962  -6.406  -0.577 ALA 14 HB3  polymer 1 1 217 ? ? ? 
PRD_002482 H108 H108 H 0 1 N Y N ?       ?      ?       11.874 -6.609  -3.556 ALA 14 HXT  polymer 1 1 218 ? ? ? 
# 
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_002482 N1  C1   SING N N 1   
PRD_002482 N1  H1   SING N N 2   
PRD_002482 N1  H2   SING N N 3   
PRD_002482 C1  C2   SING N N 4   
PRD_002482 C1  C3   SING N N 5   
PRD_002482 C1  H3   SING N N 6   
PRD_002482 C2  O1   DOUB N N 7   
PRD_002482 C3  H4   SING N N 8   
PRD_002482 C3  H5   SING N N 9   
PRD_002482 C3  H6   SING N N 10  
PRD_002482 C4  S1   SING N N 11  
PRD_002482 C4  H7   SING N N 12  
PRD_002482 C4  H8   SING N N 13  
PRD_002482 C6  N2   SING N N 14  
PRD_002482 N2  H9   SING N N 15  
PRD_002482 S1  C5   SING N N 16  
PRD_002482 C5  C6   SING N N 17  
PRD_002482 C5  H10  SING N N 18  
PRD_002482 C5  H11  SING N N 19  
PRD_002482 C6  C7   SING N N 20  
PRD_002482 C6  H12  SING N N 21  
PRD_002482 O2  C7   DOUB N N 22  
PRD_002482 N3  C8   SING N N 23  
PRD_002482 N3  C12  SING N N 24  
PRD_002482 C8  C9   SING N N 25  
PRD_002482 C8  C10  SING N N 26  
PRD_002482 C8  H13  SING N N 27  
PRD_002482 C9  O3   DOUB N N 28  
PRD_002482 C10 C11  SING N N 29  
PRD_002482 C10 H14  SING N N 30  
PRD_002482 C10 H15  SING N N 31  
PRD_002482 C11 C12  SING N N 32  
PRD_002482 C11 H16  SING N N 33  
PRD_002482 C11 H17  SING N N 34  
PRD_002482 C12 H18  SING N N 35  
PRD_002482 C12 H19  SING N N 36  
PRD_002482 N4  C13  SING N N 37  
PRD_002482 N4  H20  SING N N 38  
PRD_002482 C13 C14  SING N N 39  
PRD_002482 C13 C15  SING N N 40  
PRD_002482 C13 H21  SING N N 41  
PRD_002482 C14 O4   DOUB N N 42  
PRD_002482 C15 C16  SING N N 43  
PRD_002482 C15 H22  SING N N 44  
PRD_002482 C15 H23  SING N N 45  
PRD_002482 C16 C17  SING N N 46  
PRD_002482 C16 C18  SING N N 47  
PRD_002482 C16 H24  SING N N 48  
PRD_002482 C17 H25  SING N N 49  
PRD_002482 C17 H26  SING N N 50  
PRD_002482 C17 H27  SING N N 51  
PRD_002482 C18 H28  SING N N 52  
PRD_002482 C18 H29  SING N N 53  
PRD_002482 C18 H30  SING N N 54  
PRD_002482 N5  C19  SING N N 55  
PRD_002482 N5  H31  SING N N 56  
PRD_002482 C19 C20  SING N N 57  
PRD_002482 C19 C21  SING N N 58  
PRD_002482 C19 H32  SING N N 59  
PRD_002482 C20 O5   DOUB N N 60  
PRD_002482 C21 C22  SING N N 61  
PRD_002482 C21 H33  SING N N 62  
PRD_002482 C21 H34  SING N N 63  
PRD_002482 C22 C23  DOUB Y N 64  
PRD_002482 C22 C24  SING Y N 65  
PRD_002482 C23 C25  SING Y N 66  
PRD_002482 C23 H35  SING N N 67  
PRD_002482 C24 C26  DOUB Y N 68  
PRD_002482 C24 H36  SING N N 69  
PRD_002482 C25 C27  DOUB Y N 70  
PRD_002482 C25 H37  SING N N 71  
PRD_002482 C26 C27  SING Y N 72  
PRD_002482 C26 H38  SING N N 73  
PRD_002482 C27 O6   SING N N 74  
PRD_002482 O6  H39  SING N N 75  
PRD_002482 N6  C28  SING N N 76  
PRD_002482 N6  H40  SING N N 77  
PRD_002482 C28 C29  SING N N 78  
PRD_002482 C28 C30  SING N N 79  
PRD_002482 C28 H41  SING N N 80  
PRD_002482 C29 O7   DOUB N N 81  
PRD_002482 C30 C31  SING N N 82  
PRD_002482 C30 C32  SING N N 83  
PRD_002482 C30 H42  SING N N 84  
PRD_002482 C31 C33  SING N N 85  
PRD_002482 C31 H43  SING N N 86  
PRD_002482 C31 H44  SING N N 87  
PRD_002482 C32 H45  SING N N 88  
PRD_002482 C32 H46  SING N N 89  
PRD_002482 C32 H47  SING N N 90  
PRD_002482 C33 H48  SING N N 91  
PRD_002482 C33 H49  SING N N 92  
PRD_002482 C33 H50  SING N N 93  
PRD_002482 N7  C34  SING N N 94  
PRD_002482 N7  H51  SING N N 95  
PRD_002482 C34 C35  SING N N 96  
PRD_002482 C34 C36  SING N N 97  
PRD_002482 C34 H52  SING N N 98  
PRD_002482 C35 O8   DOUB N N 99  
PRD_002482 C36 O9   SING N N 100 
PRD_002482 C36 H53  SING N N 101 
PRD_002482 C36 H54  SING N N 102 
PRD_002482 O9  H55  SING N N 103 
PRD_002482 N8  C37  SING N N 104 
PRD_002482 N8  H56  SING N N 105 
PRD_002482 C37 C38  SING N N 106 
PRD_002482 C37 C39  SING N N 107 
PRD_002482 C37 H57  SING N N 108 
PRD_002482 C38 O10  DOUB N N 109 
PRD_002482 C39 C40  SING N N 110 
PRD_002482 C39 H58  SING N N 111 
PRD_002482 C39 H59  SING N N 112 
PRD_002482 C40 C41  DOUB Y N 113 
PRD_002482 C40 C42  SING Y N 114 
PRD_002482 C41 C43  SING Y N 115 
PRD_002482 C41 H60  SING N N 116 
PRD_002482 C42 C44  DOUB Y N 117 
PRD_002482 C42 H61  SING N N 118 
PRD_002482 C43 C45  DOUB Y N 119 
PRD_002482 C43 H62  SING N N 120 
PRD_002482 C44 C45  SING Y N 121 
PRD_002482 C44 H63  SING N N 122 
PRD_002482 C45 O11  SING N N 123 
PRD_002482 O11 H64  SING N N 124 
PRD_002482 N9  C46  SING N N 125 
PRD_002482 N9  H65  SING N N 126 
PRD_002482 C46 C47  SING N N 127 
PRD_002482 C46 C48  SING N N 128 
PRD_002482 C46 H66  SING N N 129 
PRD_002482 C47 O12  DOUB N N 130 
PRD_002482 C48 C49  SING N N 131 
PRD_002482 C48 H67  SING N N 132 
PRD_002482 C48 H68  SING N N 133 
PRD_002482 C49 O13  DOUB N N 134 
PRD_002482 C49 O14  SING N N 135 
PRD_002482 O14 H69  SING N N 136 
PRD_002482 N10 C50  SING N N 137 
PRD_002482 N10 C54  SING N N 138 
PRD_002482 C50 C51  SING N N 139 
PRD_002482 C50 C52  SING N N 140 
PRD_002482 C50 H70  SING N N 141 
PRD_002482 C51 O15  DOUB N N 142 
PRD_002482 C52 C53  SING N N 143 
PRD_002482 C52 H71  SING N N 144 
PRD_002482 C52 H72  SING N N 145 
PRD_002482 C53 C54  SING N N 146 
PRD_002482 C53 H73  SING N N 147 
PRD_002482 C53 H74  SING N N 148 
PRD_002482 C54 H75  SING N N 149 
PRD_002482 C54 H76  SING N N 150 
PRD_002482 N11 C55  SING N N 151 
PRD_002482 N11 H77  SING N N 152 
PRD_002482 C55 C56  SING N N 153 
PRD_002482 C55 C57  SING N N 154 
PRD_002482 C55 H78  SING N N 155 
PRD_002482 C56 O16  DOUB N N 156 
PRD_002482 C57 C58  SING N N 157 
PRD_002482 C57 C59  SING N N 158 
PRD_002482 C57 H79  SING N N 159 
PRD_002482 C58 H80  SING N N 160 
PRD_002482 C58 H81  SING N N 161 
PRD_002482 C58 H82  SING N N 162 
PRD_002482 C59 H83  SING N N 163 
PRD_002482 C59 H84  SING N N 164 
PRD_002482 C59 H85  SING N N 165 
PRD_002482 N12 C60  SING N N 166 
PRD_002482 N12 H86  SING N N 167 
PRD_002482 C60 C61  SING N N 168 
PRD_002482 C60 C62  SING N N 169 
PRD_002482 C60 H87  SING N N 170 
PRD_002482 C61 O17  DOUB N N 171 
PRD_002482 C62 S2   SING N N 172 
PRD_002482 C62 H88  SING N N 173 
PRD_002482 C62 H89  SING N N 174 
PRD_002482 N13 C63  SING N N 175 
PRD_002482 N13 H90  SING N N 176 
PRD_002482 C63 C64  SING N N 177 
PRD_002482 C63 C65  SING N N 178 
PRD_002482 C63 H91  SING N N 179 
PRD_002482 C64 O18  DOUB N N 180 
PRD_002482 C65 C66  SING N N 181 
PRD_002482 C65 H92  SING N N 182 
PRD_002482 C65 H93  SING N N 183 
PRD_002482 C66 C67  SING N N 184 
PRD_002482 C66 H94  SING N N 185 
PRD_002482 C66 H95  SING N N 186 
PRD_002482 C67 N14  SING N N 187 
PRD_002482 C67 H96  SING N N 188 
PRD_002482 C67 H97  SING N N 189 
PRD_002482 N14 C68  SING N N 190 
PRD_002482 N14 H98  SING N N 191 
PRD_002482 C68 N15  SING N N 192 
PRD_002482 C68 N16  DOUB N N 193 
PRD_002482 N15 H99  SING N N 194 
PRD_002482 N15 H100 SING N N 195 
PRD_002482 N16 H101 SING N N 196 
PRD_002482 N16 H102 SING N N 197 
PRD_002482 N17 C69  SING N N 198 
PRD_002482 N17 H103 SING N N 199 
PRD_002482 C69 C70  SING N N 200 
PRD_002482 C69 C71  SING N N 201 
PRD_002482 C69 H104 SING N N 202 
PRD_002482 C70 O19  DOUB N N 203 
PRD_002482 C70 O20  SING N N 204 
PRD_002482 C71 H105 SING N N 205 
PRD_002482 C71 H106 SING N N 206 
PRD_002482 C71 H107 SING N N 207 
PRD_002482 O20 H108 SING N N 208 
PRD_002482 C2  N2   SING N N 209 
PRD_002482 C7  N3   SING N N 210 
PRD_002482 C4  S2   SING N N 211 
PRD_002482 C9  N4   SING N N 212 
PRD_002482 C14 N5   SING N N 213 
PRD_002482 C20 N6   SING N N 214 
PRD_002482 C29 N7   SING N N 215 
PRD_002482 C35 N8   SING N N 216 
PRD_002482 C38 N9   SING N N 217 
PRD_002482 C47 N10  SING N N 218 
PRD_002482 C51 N11  SING N N 219 
PRD_002482 C56 N12  SING N N 220 
PRD_002482 C61 N13  SING N N 221 
PRD_002482 C64 N17  SING N N 222 
# 
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_002482 SMILES           ACDLabs              12.01 "Oc1ccc(cc1)CC1NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(N)C)CSCSCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC1=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)O)C(C)CC"                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_002482 InChI            InChI                1.06  "InChI=1S/C71H107N17O20S2/c1-9-37(6)56-67(104)82-49(31-89)62(99)79-46(28-40-16-20-42(90)21-17-40)60(97)81-48(30-54(92)93)68(105)87-25-12-15-53(87)65(102)85-55(36(4)5)66(103)83-50(63(100)77-44(13-10-24-75-71(73)74)58(95)76-39(8)70(107)108)32-109-34-110-33-51(84-57(94)38(7)72)69(106)88-26-11-14-52(88)64(101)80-45(27-35(2)3)59(96)78-47(61(98)86-56)29-41-18-22-43(91)23-19-41/h16-23,35-39,44-53,55-56,89-91H,9-15,24-34,72H2,1-8H3,(H,76,95)(H,77,100)(H,78,96)(H,79,99)(H,80,101)(H,81,97)(H,82,104)(H,83,103)(H,84,94)(H,85,102)(H,86,98)(H,92,93)(H,107,108)(H4,73,74,75)/p+1/t37-,38-,39?,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,55-,56-/m0/s1" 
PRD_002482 InChIKey         InChI                1.06  SOFYVRVQVGTMCK-AOOBPIMFSA-O                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_002482 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CSCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC(C)C(O)=O)NC(=O)[C@H](C)N"                                                                                                                                                                                                                                                                                                                                                                                   
PRD_002482 SMILES           CACTVS               3.385 "CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CC(C)C)NC(=O)[CH]3CCCN3C(=O)[CH](CSCSC[CH](NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH](CC(O)=O)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)[CH](CO)NC1=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NC(C)C(O)=O)NC(=O)[CH](C)N"                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_002482 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSCSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc4ccc(cc4)O)CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C)C(=O)O)C(C)C)CC(=O)O)Cc5ccc(cc5)O)CO"                                                                                                                                                                                                                                                                                                                                                                                
PRD_002482 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(CSCSCC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)Cc4ccc(cc4)O)CC(C)C)NC(=O)C(C)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(C)C(=O)O)C(C)C)CC(=O)O)Cc5ccc(cc5)O)CO"                                                                                                                                                                                                                                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002482 "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-[(4R,6S,9R,12R,15S,18R,21R,23aR,27R,29S,35S,38R,40aR)-29-(L-alanylamino)-15-[(2R)-butan-2-yl]-6-(carboxymethyl)-12-(hydroxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-5,8,11,14,17,20,23,28,37,40-decaoxo-38-(propan-2-yl)tetratriacontahydro-1H,5H,28H,32H-dipyrrolo[2,1-k:2',1'-f_1_][1,3,6,9,12,15,18,21,24,27,30,33]dithiadecaazacyclohexatriacontine-35-carbonyl]-N~5~-[amino(iminio)methyl]-L-ornithylalanine"                                                                                                                
PRD_002482 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[azanyl-[[(4~{S})-4-[[(3~{S},9~{R},12~{S},15~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S})-3-[[(2~{S})-2-azanylpropanoyl]amino]-30-[(2~{S})-butan-2-yl]-27-(hydroxymethyl)-21-(2-hydroxy-2-oxoethyl)-24,33-bis[(4-hydroxyphenyl)methyl]-36-(2-methylpropyl)-2,11,14,20,23,26,29,32,35,38-decakis(oxidanylidene)-12-propan-2-yl-5,7-dithia-1,10,13,19,22,25,28,31,34,37-decazatricyclo[37.3.0.0^{15,19}]dotetracontan-9-yl]carbonylamino]-5-oxidanylidene-5-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentyl]amino]methylidene]azanium" 
# 
