data_PRDCC_001097
# 
_chem_comp.id                                    PRD_001097 
_chem_comp.name                                  "Trypsin inhibitor 1" 
_chem_comp.formula                               "C67 H106 N18 O18 S2" 
_chem_comp.formula_weight                        1515.798 
_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_001097 N1   N1   N 0 1 N N N 7.570  -18.571 -9.403  6.733   -2.724  -3.073 GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_001097 C1   C1   C 0 1 N N N 7.214  -19.622 -10.353 5.804   -3.779  -2.643 GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_001097 C2   C2   C 0 1 N N N 5.882  -19.544 -11.125 5.688   -3.773  -1.140 GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_001097 O1   O1   O 0 1 N N N 5.547  -20.414 -11.895 6.614   -4.141  -0.450 GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_001097 N2   N2   N 0 1 N N N 5.168  -18.461 -10.923 4.526   -3.347  -0.596 ARG 2  N    polymer 1 1 5   ? ? ? 
PRD_001097 C3   C3   C 0 1 N N S 3.902  -18.097 -11.564 4.343   -3.357  0.854  ARG 2  CA   polymer 1 1 6   ? ? ? 
PRD_001097 C4   C4   C 0 1 N N N 4.064  -17.829 -13.055 2.871   -3.275  1.182  ARG 2  C    polymer 1 1 7   ? ? ? 
PRD_001097 O2   O2   O 0 1 N N N 4.809  -16.932 -13.457 2.057   -3.119  0.296  ARG 2  O    polymer 1 1 8   ? ? ? 
PRD_001097 C5   C5   C 0 1 N N N 3.279  -16.870 -10.893 5.060   -2.153  1.471  ARG 2  CB   polymer 1 1 9   ? ? ? 
PRD_001097 C6   C6   C 0 1 N N N 2.821  -17.094 -9.462  6.568   -2.291  1.254  ARG 2  CG   polymer 1 1 10  ? ? ? 
PRD_001097 C7   C7   C 0 1 N N N 2.041  -15.895 -8.936  7.285   -1.088  1.870  ARG 2  CD   polymer 1 1 11  ? ? ? 
PRD_001097 N3   N3   N 0 1 N N N 2.797  -14.649 -9.040  8.729   -1.221  1.662  ARG 2  NE   polymer 1 1 12  ? ? ? 
PRD_001097 C8   C8   C 0 1 N N N 2.503  -13.662 -9.881  9.579   -0.257  2.131  ARG 2  CZ   polymer 1 1 13  ? ? ? 
PRD_001097 N4   N4   N 0 1 N N N 1.461  -13.766 -10.694 9.093   0.803   2.776  ARG 2  NH1  polymer 1 1 14  ? ? ? 
PRD_001097 N5   N5   N 1 1 N N N 3.248  -12.564 -9.905  10.892  -0.377  1.942  ARG 2  NH2  polymer 1 1 15  ? ? ? 
PRD_001097 N6   N6   N 0 1 N N N 3.358  -18.612 -13.865 2.479   -3.391  2.465  CYS 3  N    polymer 1 1 16  ? ? ? 
PRD_001097 C9   C9   C 0 1 N N R 3.329  -18.422 -15.311 1.100   -3.149  2.879  CYS 3  CA   polymer 1 1 17  ? ? ? 
PRD_001097 C10  C10  C 0 1 N N N 1.898  -18.534 -15.824 0.207   -4.295  2.499  CYS 3  C    polymer 1 1 18  ? ? ? 
PRD_001097 O3   O3   O 0 1 N N N 1.180  -19.458 -15.451 0.667   -5.259  1.927  CYS 3  O    polymer 1 1 19  ? ? ? 
PRD_001097 C11  C11  C 0 1 N N N 4.185  -19.478 -16.013 0.583   -1.849  2.267  CYS 3  CB   polymer 1 1 20  ? ? ? 
PRD_001097 S1   S1   S 0 1 N N N 5.966  -19.320 -15.783 1.783   -0.522  2.600  CYS 3  SG   polymer 1 1 21  ? ? ? 
PRD_001097 N7   N7   N 0 1 N N N 1.489  -17.601 -16.681 -1.102  -4.244  2.806  THR 4  N    polymer 1 1 22  ? ? ? 
PRD_001097 C12  C12  C 0 1 N N S 0.228  -17.745 -17.400 -2.010  -5.343  2.484  THR 4  CA   polymer 1 1 23  ? ? ? 
PRD_001097 C13  C13  C 0 1 N N N 0.313  -18.952 -18.330 -3.036  -4.870  1.486  THR 4  C    polymer 1 1 24  ? ? ? 
PRD_001097 O4   O4   O 0 1 N N N 1.404  -19.392 -18.691 -2.903  -3.785  0.955  THR 4  O    polymer 1 1 25  ? ? ? 
PRD_001097 C14  C14  C 0 1 N N R -0.112 -16.495 -18.232 -2.712  -5.797  3.765  THR 4  CB   polymer 1 1 26  ? ? ? 
PRD_001097 O5   O5   O 0 1 N N N 0.903  -16.283 -19.222 -3.543  -4.742  4.253  THR 4  OG1  polymer 1 1 27  ? ? ? 
PRD_001097 C15  C15  C 0 1 N N N -0.223 -15.271 -17.340 -1.665  -6.152  4.823  THR 4  CG2  polymer 1 1 28  ? ? ? 
PRD_001097 N8   N8   N 0 1 N N N -0.842 -19.486 -18.714 -4.093  -5.648  1.186  LYS 5  N    polymer 1 1 29  ? ? ? 
PRD_001097 C16  C16  C 0 1 N N S -0.893 -20.701 -19.517 -5.045  -5.228  0.156  LYS 5  CA   polymer 1 1 30  ? ? ? 
PRD_001097 C17  C17  C 0 1 N N N -0.997 -20.364 -21.002 -5.904  -4.089  0.654  LYS 5  C    polymer 1 1 31  ? ? ? 
PRD_001097 O6   O6   O 0 1 N N N -1.665 -21.066 -21.761 -6.295  -4.077  1.799  LYS 5  O    polymer 1 1 32  ? ? ? 
PRD_001097 C18  C18  C 0 1 N N N -2.080 -21.574 -19.093 -5.942  -6.412  -0.216 LYS 5  CB   polymer 1 1 33  ? ? ? 
PRD_001097 C19  C19  C 0 1 N N N -2.101 -21.972 -17.616 -5.096  -7.508  -0.867 LYS 5  CG   polymer 1 1 34  ? ? ? 
PRD_001097 C20  C20  C 0 1 N N N -1.105 -23.076 -17.313 -5.992  -8.691  -1.239 LYS 5  CD   polymer 1 1 35  ? ? ? 
PRD_001097 C21  C21  C 0 1 N N N -1.109 -23.465 -15.835 -5.145  -9.787  -1.890 LYS 5  CE   polymer 1 1 36  ? ? ? 
PRD_001097 N9   N9   N 1 1 N N N -2.315 -24.244 -15.428 -6.006  -10.923 -2.247 LYS 5  NZ   polymer 1 1 37  ? ? ? 
PRD_001097 N10  N10  N 0 1 N N N -0.342 -19.279 -21.406 -6.229  -3.099  -0.203 SER 6  N    polymer 1 1 38  ? ? ? 
PRD_001097 C22  C22  C 0 1 N N S -0.373 -18.826 -22.793 -7.105  -1.991  0.203  SER 6  CA   polymer 1 1 39  ? ? ? 
PRD_001097 C23  C23  C 0 1 N N N 0.955  -19.089 -23.504 -7.744  -1.431  -1.042 SER 6  C    polymer 1 1 40  ? ? ? 
PRD_001097 O7   O7   O 0 1 N N N 1.915  -19.558 -22.895 -7.823  -2.145  -2.026 SER 6  O    polymer 1 1 41  ? ? ? 
PRD_001097 C24  C24  C 0 1 N N N -0.694 -17.332 -22.856 -6.271  -0.912  0.896  SER 6  CB   polymer 1 1 42  ? ? ? 
PRD_001097 O8   O8   O 0 1 N N N 0.318  -16.578 -22.212 -5.732  -1.434  2.112  SER 6  OG   polymer 1 1 43  ? ? ? 
PRD_001097 N11  N11  N 0 1 N N N 0.996  -18.775 -24.796 -8.240  -0.182  -1.100 ILE 7  N    polymer 1 1 44  ? ? ? 
PRD_001097 C25  C25  C 0 1 N N S 2.208  -18.924 -25.597 -8.637  0.363   -2.396 ILE 7  CA   polymer 1 1 45  ? ? ? 
PRD_001097 C26  C26  C 0 1 N N N 2.514  -17.640 -26.368 -8.047  1.724   -2.624 ILE 7  C    polymer 1 1 46  ? ? ? 
PRD_001097 O9   O9   O 0 1 N N N 1.746  -17.242 -27.244 -7.356  1.911   -3.616 ILE 7  O    polymer 1 1 47  ? ? ? 
PRD_001097 C27  C27  C 0 1 N N S 2.081  -20.084 -26.603 -10.161 0.419   -2.503 ILE 7  CB   polymer 1 1 48  ? ? ? 
PRD_001097 C28  C28  C 0 1 N N N 1.885  -21.412 -25.870 -10.734 -0.992  -2.357 ILE 7  CG1  polymer 1 1 49  ? ? ? 
PRD_001097 C29  C29  C 0 1 N N N 3.307  -20.143 -27.507 -10.556 0.992   -3.865 ILE 7  CG2  polymer 1 1 50  ? ? ? 
PRD_001097 C30  C30  C 0 1 N N N 1.582  -22.575 -26.784 -12.263 -0.921  -2.338 ILE 7  CD1  polymer 1 1 51  ? ? ? 
PRD_001097 N12  N12  N 0 1 N N N 3.635  -16.981 -26.035 -8.250  2.748   -1.781 PRO 8  N    polymer 1 1 52  ? ? ? 
PRD_001097 C31  C31  C 0 1 N N S 4.528  -17.392 -24.949 -7.769  4.121   -2.027 PRO 8  CA   polymer 1 1 53  ? ? ? 
PRD_001097 C32  C32  C 0 1 N N N 3.938  -17.054 -23.586 -6.333  4.271   -1.637 PRO 8  C    polymer 1 1 54  ? ? ? 
PRD_001097 O10  O10  O 0 1 N N N 3.134  -16.128 -23.476 -5.713  3.273   -1.320 PRO 8  O    polymer 1 1 55  ? ? ? 
PRD_001097 C33  C33  C 0 1 N N N 5.795  -16.565 -25.204 -8.688  5.067   -1.245 PRO 8  CB   polymer 1 1 56  ? ? ? 
PRD_001097 C34  C34  C 0 1 N N N 5.314  -15.357 -25.920 -9.588  4.161   -0.385 PRO 8  CG   polymer 1 1 57  ? ? ? 
PRD_001097 C35  C35  C 0 1 N N N 4.158  -15.815 -26.770 -8.958  2.760   -0.500 PRO 8  CD   polymer 1 1 58  ? ? ? 
PRD_001097 N13  N13  N 0 1 N N N 4.331  -17.808 -22.552 -5.686  5.449   -1.618 PRO 9  N    polymer 1 1 59  ? ? ? 
PRD_001097 C36  C36  C 0 1 N N S 3.833  -17.587 -21.193 -4.235  5.626   -1.503 PRO 9  CA   polymer 1 1 60  ? ? ? 
PRD_001097 C37  C37  C 0 1 N N N 4.410  -16.317 -20.583 -3.784  5.663   -0.061 PRO 9  C    polymer 1 1 61  ? ? ? 
PRD_001097 O11  O11  O 0 1 N N N 5.522  -15.917 -20.924 -4.566  6.098   0.757  PRO 9  O    polymer 1 1 62  ? ? ? 
PRD_001097 C38  C38  C 0 1 N N N 4.359  -18.808 -20.432 -3.902  7.001   -2.120 PRO 9  CB   polymer 1 1 63  ? ? ? 
PRD_001097 C39  C39  C 0 1 N N N 5.600  -19.201 -21.178 -5.199  7.809   -1.958 PRO 9  CG   polymer 1 1 64  ? ? ? 
PRD_001097 C40  C40  C 0 1 N N N 5.281  -18.933 -22.620 -6.308  6.778   -1.704 PRO 9  CD   polymer 1 1 65  ? ? ? 
PRD_001097 N14  N14  N 0 1 N N N 3.651  -15.691 -19.693 -2.553  5.224   0.249  ILE 10 N    polymer 1 1 66  ? ? ? 
PRD_001097 C41  C41  C 0 1 N N S 4.149  -14.570 -18.912 -1.801  5.507   1.455  ILE 10 CA   polymer 1 1 67  ? ? ? 
PRD_001097 C42  C42  C 0 1 N N N 4.568  -15.090 -17.539 -0.764  4.450   1.728  ILE 10 C    polymer 1 1 68  ? ? ? 
PRD_001097 O12  O12  O 0 1 N N N 3.725  -15.487 -16.739 -1.018  3.605   2.566  ILE 10 O    polymer 1 1 69  ? ? ? 
PRD_001097 C43  C43  C 0 1 N N S 3.073  -13.476 -18.761 -2.707  5.599   2.685  ILE 10 CB   polymer 1 1 70  ? ? ? 
PRD_001097 C44  C44  C 0 1 N N N 2.677  -12.935 -20.138 -1.850  5.817   3.934  ILE 10 CG1  polymer 1 1 71  ? ? ? 
PRD_001097 C45  C45  C 0 1 N N N 3.568  -12.356 -17.858 -3.502  4.300   2.832  ILE 10 CG2  polymer 1 1 72  ? ? ? 
PRD_001097 C46  C46  C 0 1 N N N 1.509  -11.982 -20.113 -1.151  7.175   3.843  ILE 10 CD1  polymer 1 1 73  ? ? ? 
PRD_001097 N15  N15  N 0 1 N N N 5.873  -15.107 -17.278 0.427   4.408   1.099  CYS 11 N    polymer 1 1 74  ? ? ? 
PRD_001097 C47  C47  C 0 1 N N R 6.400  -15.714 -16.054 1.387   3.377   1.508  CYS 11 CA   polymer 1 1 75  ? ? ? 
PRD_001097 C48  C48  C 0 1 N N N 7.086  -14.721 -15.120 2.701   3.512   0.790  CYS 11 C    polymer 1 1 76  ? ? ? 
PRD_001097 O13  O13  O 0 1 N N N 7.602  -13.690 -15.551 3.004   4.548   0.244  CYS 11 O    polymer 1 1 77  ? ? ? 
PRD_001097 C49  C49  C 0 1 N N N 7.375  -16.846 -16.386 0.786   1.993   1.250  CYS 11 CB   polymer 1 1 78  ? ? ? 
PRD_001097 S2   S2   S 0 1 N N N 6.664  -18.201 -17.334 0.578   1.122   2.827  CYS 11 SG   polymer 1 1 79  ? ? ? 
PRD_001097 N16  N16  N 0 1 N N N 7.094  -15.055 -13.833 3.545   2.454   0.754  PHE 12 N    polymer 1 1 80  ? ? ? 
PRD_001097 C50  C50  C 0 1 N N S 7.778  -14.254 -12.826 4.929   2.590   0.289  PHE 12 CA   polymer 1 1 81  ? ? ? 
PRD_001097 C51  C51  C 0 1 N N N 8.660  -15.146 -11.954 5.051   2.177   -1.153 PHE 12 C    polymer 1 1 82  ? ? ? 
PRD_001097 O14  O14  O 0 1 N N N 8.387  -16.337 -11.813 4.085   1.715   -1.734 PHE 12 O    polymer 1 1 83  ? ? ? 
PRD_001097 C52  C52  C 0 1 N N N 6.770  -13.476 -11.980 5.810   1.687   1.162  PHE 12 CB   polymer 1 1 84  ? ? ? 
PRD_001097 C53  C53  C 0 1 Y N N 6.092  -12.362 -12.727 5.796   2.192   2.582  PHE 12 CG   polymer 1 1 85  ? ? ? 
PRD_001097 C54  C54  C 0 1 Y N N 6.750  -11.164 -12.954 4.843   1.730   3.470  PHE 12 CD1  polymer 1 1 86  ? ? ? 
PRD_001097 C55  C55  C 0 1 Y N N 4.803  -12.516 -13.209 6.739   3.113   2.997  PHE 12 CD2  polymer 1 1 87  ? ? ? 
PRD_001097 C56  C56  C 0 1 Y N N 6.134  -10.137 -13.646 4.830   2.193   4.772  PHE 12 CE1  polymer 1 1 88  ? ? ? 
PRD_001097 C57  C57  C 0 1 Y N N 4.180  -11.494 -13.900 6.726   3.576   4.299  PHE 12 CE2  polymer 1 1 89  ? ? ? 
PRD_001097 C58  C58  C 0 1 Y N N 4.847  -10.302 -14.120 5.770   3.118   5.186  PHE 12 CZ   polymer 1 1 90  ? ? ? 
PRD_001097 N17  N17  N 0 1 N N N 9.723  -14.569 -11.369 6.223   2.316   -1.806 PRO 13 N    polymer 1 1 91  ? ? ? 
PRD_001097 C59  C59  C 0 1 N N S 10.696 -15.361 -10.604 6.466   1.992   -3.216 PRO 13 CA   polymer 1 1 92  ? ? ? 
PRD_001097 C60  C60  C 0 1 N N N 10.050 -16.182 -9.487  6.812   0.527   -3.375 PRO 13 C    polymer 1 1 93  ? ? ? 
PRD_001097 O15  O15  O 0 1 N N N 10.500 -17.297 -9.224  6.731   -0.226  -2.431 PRO 13 O    polymer 1 1 94  ? ? ? 
PRD_001097 C61  C61  C 0 1 N N N 11.645 -14.300 -10.026 7.676   2.833   -3.675 PRO 13 CB   polymer 1 1 95  ? ? ? 
PRD_001097 C62  C62  C 0 1 N N N 10.890 -13.011 -10.104 8.424   3.175   -2.375 PRO 13 CG   polymer 1 1 96  ? ? ? 
PRD_001097 C63  C63  C 0 1 N N N 10.022 -13.129 -11.318 7.476   2.817   -1.222 PRO 13 CD   polymer 1 1 97  ? ? ? 
PRD_001097 N18  N18  N 0 1 N N N 9.011  -15.646 -8.850  7.200   0.111   -4.598 ASP 14 N    polymer 1 1 98  ? ? ? 
PRD_001097 C64  C64  C 0 1 N N S 8.318  -16.374 -7.789  7.600   -1.258  -4.892 ASP 14 CA   polymer 1 1 99  ? ? ? 
PRD_001097 C65  C65  C 0 1 N N N 7.589  -17.587 -8.349  6.632   -2.259  -4.334 ASP 14 C    polymer 1 1 100 ? ? ? 
PRD_001097 O16  O16  O 0 1 N N N 7.495  -18.624 -7.697  5.718   -2.656  -5.035 ASP 14 O    polymer 1 1 101 ? ? ? 
PRD_001097 C66  C66  C 0 1 N N N 7.334  -15.466 -7.041  9.008   -1.521  -4.359 ASP 14 CB   polymer 1 1 102 ? ? ? 
PRD_001097 C67  C67  C 0 1 N N N 6.156  -15.033 -7.900  9.996   -0.658  -5.100 ASP 14 CG   polymer 1 1 103 ? ? ? 
PRD_001097 O17  O17  O 0 1 N N N 5.943  -15.621 -8.982  9.612   0.091   -5.967 ASP 14 OD1  polymer 1 1 104 ? ? ? 
PRD_001097 O18  O18  O 0 1 N N N 5.432  -14.104 -7.485  11.302  -0.722  -4.798 ASP 14 OD2  polymer 1 1 105 ? ? ? 
PRD_001097 H1   H1   H 0 1 N N N 8.503  -18.421 -9.729  7.386   -2.378  -2.447 GLY 1  H    polymer 1 1 106 ? ? ? 
PRD_001097 H2   H2   H 0 1 N N N 8.016  -19.655 -11.105 4.821   -3.586  -3.077 GLY 1  HA2  polymer 1 1 107 ? ? ? 
PRD_001097 H3   H3   H 0 1 N N N 7.200  -20.567 -9.790  6.170   -4.746  -2.981 GLY 1  HA3  polymer 1 1 108 ? ? ? 
PRD_001097 H4   H4   H 0 1 N N N 5.530  -17.810 -10.255 3.820   -3.024  -1.181 ARG 2  H    polymer 1 1 109 ? ? ? 
PRD_001097 H5   H5   H 0 1 N N N 3.198  -18.935 -11.448 4.752   -4.277  1.270  ARG 2  HA   polymer 1 1 110 ? ? ? 
PRD_001097 H6   H6   H 0 1 N N N 4.027  -16.063 -10.891 4.707   -1.237  0.996  ARG 2  HB2  polymer 1 1 111 ? ? ? 
PRD_001097 H7   H7   H 0 1 N N N 2.407  -16.560 -11.487 4.849   -2.112  2.540  ARG 2  HB3  polymer 1 1 112 ? ? ? 
PRD_001097 H8   H8   H 0 1 N N N 2.176  -17.984 -9.427  6.921   -3.207  1.729  ARG 2  HG2  polymer 1 1 113 ? ? ? 
PRD_001097 H9   H9   H 0 1 N N N 3.703  -17.255 -8.825  6.779   -2.332  0.185  ARG 2  HG3  polymer 1 1 114 ? ? ? 
PRD_001097 H10  H10  H 0 1 N N N 1.113  -15.795 -9.518  6.932   -0.173  1.395  ARG 2  HD2  polymer 1 1 115 ? ? ? 
PRD_001097 H11  H11  H 0 1 N N N 1.794  -16.071 -7.879  7.074   -1.047  2.939  ARG 2  HD3  polymer 1 1 116 ? ? ? 
PRD_001097 H12  H12  H 0 1 N N N 3.588  -14.531 -8.439  9.083   -1.992  1.193  ARG 2  HE   polymer 1 1 117 ? ? ? 
PRD_001097 H13  H13  H 0 0 N N N 1.240  -13.019 -11.321 8.137   0.891   2.913  ARG 2  HH11 polymer 1 1 118 ? ? ? 
PRD_001097 H14  H14  H 0 0 N N N 0.896  -14.591 -10.680 9.696   1.487   3.108  ARG 2  HH12 polymer 1 1 119 ? ? ? 
PRD_001097 H15  H15  H 0 0 N N N 3.022  -11.820 -10.534 11.494  0.306   2.274  ARG 2  HH21 polymer 1 1 120 ? ? ? 
PRD_001097 H16  H16  H 0 0 N N N 4.035  -12.480 -9.294  11.245  -1.149  1.472  ARG 2  HH22 polymer 1 1 121 ? ? ? 
PRD_001097 H17  H17  H 0 1 N N N 2.826  -19.360 -13.468 3.136   -3.653  3.140  CYS 3  H    polymer 1 1 122 ? ? ? 
PRD_001097 H18  H18  H 0 1 N N N 3.720  -17.425 -15.563 1.085   -3.036  3.973  CYS 3  HA   polymer 1 1 123 ? ? ? 
PRD_001097 H19  H19  H 0 1 N N N 3.882  -20.465 -15.634 0.452   -1.965  1.193  CYS 3  HB2  polymer 1 1 124 ? ? ? 
PRD_001097 H20  H20  H 0 1 N N N 3.977  -19.419 -17.092 -0.377  -1.590  2.718  CYS 3  HB3  polymer 1 1 125 ? ? ? 
PRD_001097 H21  H21  H 0 1 N N N 2.054  -16.790 -16.834 -1.451  -3.454  3.251  THR 4  H    polymer 1 1 126 ? ? ? 
PRD_001097 H22  H22  H 0 1 N N N -0.586 -17.915 -16.680 -1.450  -6.174  2.062  THR 4  HA   polymer 1 1 127 ? ? ? 
PRD_001097 H23  H23  H 0 1 N N N -1.082 -16.660 -18.724 -3.325  -6.674  3.553  THR 4  HB   polymer 1 1 128 ? ? ? 
PRD_001097 H24  H24  H 0 1 N N N 0.691  -15.511 -19.734 -4.232  -4.465  3.633  THR 4  HG1  polymer 1 1 129 ? ? ? 
PRD_001097 H25  H25  H 0 0 N N N -0.466 -14.391 -17.953 -1.052  -5.276  5.035  THR 4  HG21 polymer 1 1 130 ? ? ? 
PRD_001097 H26  H26  H 0 0 N N N -1.018 -15.430 -16.596 -2.165  -6.476  5.735  THR 4  HG22 polymer 1 1 131 ? ? ? 
PRD_001097 H27  H27  H 0 0 N N N 0.734  -15.105 -16.824 -1.031  -6.957  4.451  THR 4  HG23 polymer 1 1 132 ? ? ? 
PRD_001097 H28  H28  H 0 1 N N N -1.697 -19.043 -18.445 -4.224  -6.499  1.638  LYS 5  H    polymer 1 1 133 ? ? ? 
PRD_001097 H29  H29  H 0 1 N N N 0.030  -21.277 -19.358 -4.497  -4.901  -0.730 LYS 5  HA   polymer 1 1 134 ? ? ? 
PRD_001097 H30  H30  H 0 1 N N N -3.005 -21.019 -19.309 -6.417  -6.805  0.683  LYS 5  HB2  polymer 1 1 135 ? ? ? 
PRD_001097 H31  H31  H 0 1 N N N -2.056 -22.495 -19.693 -6.709  -6.081  -0.917 LYS 5  HB3  polymer 1 1 136 ? ? ? 
PRD_001097 H32  H32  H 0 1 N N N -1.851 -21.091 -17.007 -4.621  -7.115  -1.766 LYS 5  HG2  polymer 1 1 137 ? ? ? 
PRD_001097 H33  H33  H 0 1 N N N -3.111 -22.323 -17.357 -4.329  -7.839  -0.167 LYS 5  HG3  polymer 1 1 138 ? ? ? 
PRD_001097 H34  H34  H 0 1 N N N -1.363 -23.961 -17.913 -6.466  -9.084  -0.340 LYS 5  HD2  polymer 1 1 139 ? ? ? 
PRD_001097 H35  H35  H 0 1 N N N -0.097 -22.729 -17.586 -6.758  -8.360  -1.939 LYS 5  HD3  polymer 1 1 140 ? ? ? 
PRD_001097 H36  H36  H 0 1 N N N -0.216 -24.075 -15.633 -4.671  -9.394  -2.789 LYS 5  HE2  polymer 1 1 141 ? ? ? 
PRD_001097 H37  H37  H 0 1 N N N -1.069 -22.545 -15.233 -4.379  -10.118 -1.189 LYS 5  HE3  polymer 1 1 142 ? ? ? 
PRD_001097 H38  H38  H 0 1 N N N -2.256 -24.466 -14.455 -5.448  -11.646 -2.676 LYS 5  HZ1  polymer 1 1 143 ? ? ? 
PRD_001097 H39  H39  H 0 1 N N N -3.136 -23.699 -15.596 -6.445  -11.287 -1.414 LYS 5  HZ2  polymer 1 1 144 ? ? ? 
PRD_001097 H40  H40  H 0 1 N N N -2.361 -25.089 -15.960 -6.715  -10.616 -2.895 LYS 5  HZ3  polymer 1 1 145 ? ? ? 
PRD_001097 H41  H41  H 0 1 N N N 0.189  -18.757 -20.738 -5.875  -3.118  -1.110 SER 6  H    polymer 1 1 146 ? ? ? 
PRD_001097 H42  H42  H 0 1 N N N -1.164 -19.370 -23.331 -7.872  -2.358  0.882  SER 6  HA   polymer 1 1 147 ? ? ? 
PRD_001097 H43  H43  H 0 1 N N N -0.762 -17.021 -23.909 -5.457  -0.605  0.240  SER 6  HB2  polymer 1 1 148 ? ? ? 
PRD_001097 H44  H44  H 0 1 N N N -1.656 -17.147 -22.356 -6.903  -0.052  1.119  SER 6  HB3  polymer 1 1 149 ? ? ? 
PRD_001097 H45  H45  H 0 1 N N N 0.104  -15.654 -22.260 -5.191  -0.803  2.606  SER 6  HG   polymer 1 1 150 ? ? ? 
PRD_001097 H46  H46  H 0 1 N N N 0.168  -18.425 -25.234 -8.353  0.352   -0.300 ILE 7  H    polymer 1 1 151 ? ? ? 
PRD_001097 H47  H47  H 0 1 N N N 3.057  -19.138 -24.932 -8.266  -0.308  -3.184 ILE 7  HA   polymer 1 1 152 ? ? ? 
PRD_001097 H48  H48  H 0 1 N N N 1.196  -19.900 -27.230 -10.557 1.056   -1.712 ILE 7  HB   polymer 1 1 153 ? ? ? 
PRD_001097 H49  H49  H 0 0 N N N 2.806  -21.640 -25.313 -10.409 -1.605  -3.197 ILE 7  HG12 polymer 1 1 154 ? ? ? 
PRD_001097 H50  H50  H 0 0 N N N 1.049  -21.298 -25.165 -10.380 -1.434  -1.426 ILE 7  HG13 polymer 1 1 155 ? ? ? 
PRD_001097 H51  H51  H 0 0 N N N 3.199  -20.976 -28.218 -10.147 1.997   -3.969 ILE 7  HG21 polymer 1 1 156 ? ? ? 
PRD_001097 H52  H52  H 0 0 N N N 3.399  -19.197 -28.061 -10.159 0.355   -4.656 ILE 7  HG22 polymer 1 1 157 ? ? ? 
PRD_001097 H53  H53  H 0 0 N N N 4.207  -20.298 -26.894 -11.642 1.032   -3.941 ILE 7  HG23 polymer 1 1 158 ? ? ? 
PRD_001097 H54  H54  H 0 0 N N N 1.455  -23.489 -26.185 -12.617 -0.479  -3.270 ILE 7  HD11 polymer 1 1 159 ? ? ? 
PRD_001097 H55  H55  H 0 0 N N N 0.656  -22.371 -27.342 -12.671 -1.926  -2.234 ILE 7  HD12 polymer 1 1 160 ? ? ? 
PRD_001097 H56  H56  H 0 0 N N N 2.414  -22.712 -27.491 -12.588 -0.308  -1.498 ILE 7  HD13 polymer 1 1 161 ? ? ? 
PRD_001097 H57  H57  H 0 1 N N N 4.758  -18.466 -25.009 -7.883  4.331   -3.098 PRO 8  HA   polymer 1 1 162 ? ? ? 
PRD_001097 H58  H58  H 0 1 N N N 6.276  -16.288 -24.254 -8.107  5.723   -0.602 PRO 8  HB2  polymer 1 1 163 ? ? ? 
PRD_001097 H59  H59  H 0 1 N N N 6.507  -17.127 -25.826 -9.299  5.650   -1.935 PRO 8  HB3  polymer 1 1 164 ? ? ? 
PRD_001097 H60  H60  H 0 1 N N N 4.982  -14.593 -25.202 -9.582  4.494   0.650  PRO 8  HG2  polymer 1 1 165 ? ? ? 
PRD_001097 H61  H61  H 0 1 N N N 6.113  -14.943 -26.552 -10.600 4.149   -0.784 PRO 8  HG3  polymer 1 1 166 ? ? ? 
PRD_001097 H62  H62  H 0 1 N N N 4.499  -16.104 -27.775 -9.733  2.005   -0.459 PRO 8  HD2  polymer 1 1 167 ? ? ? 
PRD_001097 H63  H63  H 0 1 N N N 3.395  -15.028 -26.854 -8.249  2.618   0.317  PRO 8  HD3  polymer 1 1 168 ? ? ? 
PRD_001097 H64  H64  H 0 1 N N N 2.734  -17.563 -21.167 -3.713  4.845   -2.052 PRO 9  HA   polymer 1 1 169 ? ? ? 
PRD_001097 H65  H65  H 0 1 N N N 4.597  -18.546 -19.390 -3.094  7.472   -1.558 PRO 9  HB2  polymer 1 1 170 ? ? ? 
PRD_001097 H66  H66  H 0 1 N N N 3.621  -19.624 -20.446 -3.636  6.898   -3.168 PRO 9  HB3  polymer 1 1 171 ? ? ? 
PRD_001097 H67  H67  H 0 1 N N N 6.457  -18.594 -20.851 -5.114  8.477   -1.101 PRO 9  HG2  polymer 1 1 172 ? ? ? 
PRD_001097 H68  H68  H 0 1 N N N 5.825  -20.266 -21.022 -5.406  8.378   -2.861 PRO 9  HG3  polymer 1 1 173 ? ? ? 
PRD_001097 H69  H69  H 0 1 N N N 4.818  -19.812 -23.091 -7.027  6.801   -2.520 PRO 9  HD2  polymer 1 1 174 ? ? ? 
PRD_001097 H70  H70  H 0 1 N N N 6.186  -18.652 -23.178 -6.807  7.012   -0.762 PRO 9  HD3  polymer 1 1 175 ? ? ? 
PRD_001097 H71  H71  H 0 1 N N N 2.710  -15.999 -19.555 -2.112  4.652   -0.430 ILE 10 H    polymer 1 1 176 ? ? ? 
PRD_001097 H72  H72  H 0 1 N N N 5.028  -14.132 -19.408 -1.281  6.464   1.333  ILE 10 HA   polymer 1 1 177 ? ? ? 
PRD_001097 H73  H73  H 0 1 N N N 2.184  -13.930 -18.298 -3.396  6.435   2.567  ILE 10 HB   polymer 1 1 178 ? ? ? 
PRD_001097 H74  H74  H 0 0 N N N 3.543  -12.408 -20.564 -2.486  5.794   4.819  ILE 10 HG12 polymer 1 1 179 ? ? ? 
PRD_001097 H75  H75  H 0 0 N N N 2.413  -13.788 -20.781 -1.102  5.027   4.004  ILE 10 HG13 polymer 1 1 180 ? ? ? 
PRD_001097 H76  H76  H 0 0 N N N 2.787  -11.588 -17.764 -2.826  3.490   3.106  ILE 10 HG21 polymer 1 1 181 ? ? ? 
PRD_001097 H77  H77  H 0 0 N N N 3.803  -12.764 -16.864 -4.257  4.422   3.608  ILE 10 HG22 polymer 1 1 182 ? ? ? 
PRD_001097 H78  H78  H 0 0 N N N 4.473  -11.907 -18.293 -3.988  4.063   1.885  ILE 10 HG23 polymer 1 1 183 ? ? ? 
PRD_001097 H79  H79  H 0 0 N N N 1.290  -11.642 -21.136 -0.541  7.330   4.733  ILE 10 HD11 polymer 1 1 184 ? ? ? 
PRD_001097 H80  H80  H 0 0 N N N 0.627  -12.494 -19.701 -0.516  7.197   2.958  ILE 10 HD12 polymer 1 1 185 ? ? ? 
PRD_001097 H81  H81  H 0 0 N N N 1.757  -11.115 -19.484 -1.900  7.964   3.773  ILE 10 HD13 polymer 1 1 186 ? ? ? 
PRD_001097 H82  H82  H 0 1 N N N 6.508  -14.696 -17.932 0.637   5.034   0.395  CYS 11 H    polymer 1 1 187 ? ? ? 
PRD_001097 H83  H83  H 0 1 N N N 5.558  -16.158 -15.502 1.577   3.481   2.585  CYS 11 HA   polymer 1 1 188 ? ? ? 
PRD_001097 H84  H84  H 0 1 N N N 8.207  -16.422 -16.967 -0.181  2.104   0.762  CYS 11 HB2  polymer 1 1 189 ? ? ? 
PRD_001097 H85  H85  H 0 1 N N N 7.759  -17.255 -15.440 1.451   1.420   0.604  CYS 11 HB3  polymer 1 1 190 ? ? ? 
PRD_001097 H86  H86  H 0 1 N N N 6.614  -15.884 -13.546 3.234   1.575   1.036  PHE 12 H    polymer 1 1 191 ? ? ? 
PRD_001097 H87  H87  H 0 1 N N N 8.428  -13.526 -13.333 5.247   3.624   0.406  PHE 12 HA   polymer 1 1 192 ? ? ? 
PRD_001097 H88  H88  H 0 1 N N N 6.000  -14.176 -11.625 5.425   0.668   1.135  PHE 12 HB2  polymer 1 1 193 ? ? ? 
PRD_001097 H89  H89  H 0 1 N N N 7.299  -13.045 -11.117 6.832   1.699   0.782  PHE 12 HB3  polymer 1 1 194 ? ? ? 
PRD_001097 H90  H90  H 0 1 N N N 7.757  -11.030 -12.586 4.109   1.007   3.147  PHE 12 HD1  polymer 1 1 195 ? ? ? 
PRD_001097 H91  H91  H 0 1 N N N 4.279  -13.445 -13.043 7.487   3.470   2.305  PHE 12 HD2  polymer 1 1 196 ? ? ? 
PRD_001097 H92  H92  H 0 1 N N N 6.658  -9.208  -13.815 4.085   1.833   5.466  PHE 12 HE1  polymer 1 1 197 ? ? ? 
PRD_001097 H93  H93  H 0 1 N N N 3.173  -11.626 -14.268 7.464   4.295   4.624  PHE 12 HE2  polymer 1 1 198 ? ? ? 
PRD_001097 H94  H94  H 0 1 N N N 4.363  -9.503  -14.661 5.759   3.480   6.204  PHE 12 HZ   polymer 1 1 199 ? ? ? 
PRD_001097 H95  H95  H 0 1 N N N 11.258 -16.029 -11.274 5.598   2.235   -3.821 PRO 13 HA   polymer 1 1 200 ? ? ? 
PRD_001097 H96  H96  H 0 1 N N N 11.897 -14.536 -8.982  8.318   2.252   -4.337 PRO 13 HB2  polymer 1 1 201 ? ? ? 
PRD_001097 H97  H97  H 0 1 N N N 12.568 -14.243 -10.622 7.342   3.742   -4.172 PRO 13 HB3  polymer 1 1 202 ? ? ? 
PRD_001097 H98  H98  H 0 1 N N N 10.274 -12.871 -9.203  9.335   2.579   -2.302 PRO 13 HG2  polymer 1 1 203 ? ? ? 
PRD_001097 H99  H99  H 0 1 N N N 11.584 -12.164 -10.209 8.669   4.235   -2.347 PRO 13 HG3  polymer 1 1 204 ? ? ? 
PRD_001097 H100 H100 H 0 1 N N N 10.559 -12.804 -12.221 7.282   3.699   -0.613 PRO 13 HD2  polymer 1 1 205 ? ? ? 
PRD_001097 H101 H101 H 0 1 N N N 9.102  -12.537 -11.206 7.936   2.036   -0.610 PRO 13 HD3  polymer 1 1 206 ? ? ? 
PRD_001097 H102 H102 H 0 1 N N N 8.699  -14.730 -9.102  7.207   0.761   -5.325 ASP 14 H    polymer 1 1 207 ? ? ? 
PRD_001097 H103 H103 H 0 1 N N N 9.063  -16.732 -7.063  7.622   -1.379  -5.985 ASP 14 HA   polymer 1 1 208 ? ? ? 
PRD_001097 H104 H104 H 0 1 N N N 6.949  -16.011 -6.167  9.044   -1.284  -3.296 ASP 14 HB2  polymer 1 1 209 ? ? ? 
PRD_001097 H105 H105 H 0 1 N N N 7.872  -14.567 -6.705  9.261   -2.572  -4.506 ASP 14 HB3  polymer 1 1 210 ? ? ? 
PRD_001097 H106 H106 H 0 1 N N N 4.735  -13.942 -8.110  11.897  -0.149  -5.301 ASP 14 HD2  polymer 1 1 211 ? ? ? 
# 
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_001097 N1  C1   SING N N 1   
PRD_001097 N1  H1   SING N N 2   
PRD_001097 C1  C2   SING N N 3   
PRD_001097 C1  H2   SING N N 4   
PRD_001097 C1  H3   SING N N 5   
PRD_001097 C2  O1   DOUB N N 6   
PRD_001097 N2  C3   SING N N 7   
PRD_001097 N2  H4   SING N N 8   
PRD_001097 C3  C4   SING N N 9   
PRD_001097 C3  C5   SING N N 10  
PRD_001097 C3  H5   SING N N 11  
PRD_001097 C4  O2   DOUB N N 12  
PRD_001097 C5  C6   SING N N 13  
PRD_001097 C5  H6   SING N N 14  
PRD_001097 C5  H7   SING N N 15  
PRD_001097 C6  C7   SING N N 16  
PRD_001097 C6  H8   SING N N 17  
PRD_001097 C6  H9   SING N N 18  
PRD_001097 C7  N3   SING N N 19  
PRD_001097 C7  H10  SING N N 20  
PRD_001097 C7  H11  SING N N 21  
PRD_001097 N3  C8   SING N N 22  
PRD_001097 N3  H12  SING N N 23  
PRD_001097 C8  N4   SING N N 24  
PRD_001097 C8  N5   DOUB N N 25  
PRD_001097 N4  H13  SING N N 26  
PRD_001097 N4  H14  SING N N 27  
PRD_001097 N5  H15  SING N N 28  
PRD_001097 N5  H16  SING N N 29  
PRD_001097 N6  C9   SING N N 30  
PRD_001097 N6  H17  SING N N 31  
PRD_001097 C9  C10  SING N N 32  
PRD_001097 C9  C11  SING N N 33  
PRD_001097 C9  H18  SING N N 34  
PRD_001097 C10 O3   DOUB N N 35  
PRD_001097 C11 S1   SING N N 36  
PRD_001097 C11 H19  SING N N 37  
PRD_001097 C11 H20  SING N N 38  
PRD_001097 N7  C12  SING N N 39  
PRD_001097 N7  H21  SING N N 40  
PRD_001097 C12 C13  SING N N 41  
PRD_001097 C12 C14  SING N N 42  
PRD_001097 C12 H22  SING N N 43  
PRD_001097 C13 O4   DOUB N N 44  
PRD_001097 C14 O5   SING N N 45  
PRD_001097 C14 C15  SING N N 46  
PRD_001097 C14 H23  SING N N 47  
PRD_001097 O5  H24  SING N N 48  
PRD_001097 C15 H25  SING N N 49  
PRD_001097 C15 H26  SING N N 50  
PRD_001097 C15 H27  SING N N 51  
PRD_001097 N8  C16  SING N N 52  
PRD_001097 N8  H28  SING N N 53  
PRD_001097 C16 C17  SING N N 54  
PRD_001097 C16 C18  SING N N 55  
PRD_001097 C16 H29  SING N N 56  
PRD_001097 C17 O6   DOUB N N 57  
PRD_001097 C18 C19  SING N N 58  
PRD_001097 C18 H30  SING N N 59  
PRD_001097 C18 H31  SING N N 60  
PRD_001097 C19 C20  SING N N 61  
PRD_001097 C19 H32  SING N N 62  
PRD_001097 C19 H33  SING N N 63  
PRD_001097 C20 C21  SING N N 64  
PRD_001097 C20 H34  SING N N 65  
PRD_001097 C20 H35  SING N N 66  
PRD_001097 C21 N9   SING N N 67  
PRD_001097 C21 H36  SING N N 68  
PRD_001097 C21 H37  SING N N 69  
PRD_001097 N9  H38  SING N N 70  
PRD_001097 N9  H39  SING N N 71  
PRD_001097 N9  H40  SING N N 72  
PRD_001097 N10 C22  SING N N 73  
PRD_001097 N10 H41  SING N N 74  
PRD_001097 C22 C23  SING N N 75  
PRD_001097 C22 C24  SING N N 76  
PRD_001097 C22 H42  SING N N 77  
PRD_001097 C23 O7   DOUB N N 78  
PRD_001097 C24 O8   SING N N 79  
PRD_001097 C24 H43  SING N N 80  
PRD_001097 C24 H44  SING N N 81  
PRD_001097 O8  H45  SING N N 82  
PRD_001097 N11 C25  SING N N 83  
PRD_001097 N11 H46  SING N N 84  
PRD_001097 C25 C26  SING N N 85  
PRD_001097 C25 C27  SING N N 86  
PRD_001097 C25 H47  SING N N 87  
PRD_001097 C26 O9   DOUB N N 88  
PRD_001097 C27 C28  SING N N 89  
PRD_001097 C27 C29  SING N N 90  
PRD_001097 C27 H48  SING N N 91  
PRD_001097 C28 C30  SING N N 92  
PRD_001097 C28 H49  SING N N 93  
PRD_001097 C28 H50  SING N N 94  
PRD_001097 C29 H51  SING N N 95  
PRD_001097 C29 H52  SING N N 96  
PRD_001097 C29 H53  SING N N 97  
PRD_001097 C30 H54  SING N N 98  
PRD_001097 C30 H55  SING N N 99  
PRD_001097 C30 H56  SING N N 100 
PRD_001097 N12 C31  SING N N 101 
PRD_001097 N12 C35  SING N N 102 
PRD_001097 C31 C32  SING N N 103 
PRD_001097 C31 C33  SING N N 104 
PRD_001097 C31 H57  SING N N 105 
PRD_001097 C32 O10  DOUB N N 106 
PRD_001097 C33 C34  SING N N 107 
PRD_001097 C33 H58  SING N N 108 
PRD_001097 C33 H59  SING N N 109 
PRD_001097 C34 C35  SING N N 110 
PRD_001097 C34 H60  SING N N 111 
PRD_001097 C34 H61  SING N N 112 
PRD_001097 C35 H62  SING N N 113 
PRD_001097 C35 H63  SING N N 114 
PRD_001097 N13 C36  SING N N 115 
PRD_001097 N13 C40  SING N N 116 
PRD_001097 C36 C37  SING N N 117 
PRD_001097 C36 C38  SING N N 118 
PRD_001097 C36 H64  SING N N 119 
PRD_001097 C37 O11  DOUB N N 120 
PRD_001097 C38 C39  SING N N 121 
PRD_001097 C38 H65  SING N N 122 
PRD_001097 C38 H66  SING N N 123 
PRD_001097 C39 C40  SING N N 124 
PRD_001097 C39 H67  SING N N 125 
PRD_001097 C39 H68  SING N N 126 
PRD_001097 C40 H69  SING N N 127 
PRD_001097 C40 H70  SING N N 128 
PRD_001097 N14 C41  SING N N 129 
PRD_001097 N14 H71  SING N N 130 
PRD_001097 C41 C42  SING N N 131 
PRD_001097 C41 C43  SING N N 132 
PRD_001097 C41 H72  SING N N 133 
PRD_001097 C42 O12  DOUB N N 134 
PRD_001097 C43 C44  SING N N 135 
PRD_001097 C43 C45  SING N N 136 
PRD_001097 C43 H73  SING N N 137 
PRD_001097 C44 C46  SING N N 138 
PRD_001097 C44 H74  SING N N 139 
PRD_001097 C44 H75  SING N N 140 
PRD_001097 C45 H76  SING N N 141 
PRD_001097 C45 H77  SING N N 142 
PRD_001097 C45 H78  SING N N 143 
PRD_001097 C46 H79  SING N N 144 
PRD_001097 C46 H80  SING N N 145 
PRD_001097 C46 H81  SING N N 146 
PRD_001097 N15 C47  SING N N 147 
PRD_001097 N15 H82  SING N N 148 
PRD_001097 C47 C48  SING N N 149 
PRD_001097 C47 C49  SING N N 150 
PRD_001097 C47 H83  SING N N 151 
PRD_001097 C48 O13  DOUB N N 152 
PRD_001097 C49 S2   SING N N 153 
PRD_001097 C49 H84  SING N N 154 
PRD_001097 C49 H85  SING N N 155 
PRD_001097 N16 C50  SING N N 156 
PRD_001097 N16 H86  SING N N 157 
PRD_001097 C50 C51  SING N N 158 
PRD_001097 C50 C52  SING N N 159 
PRD_001097 C50 H87  SING N N 160 
PRD_001097 C51 O14  DOUB N N 161 
PRD_001097 C52 C53  SING N N 162 
PRD_001097 C52 H88  SING N N 163 
PRD_001097 C52 H89  SING N N 164 
PRD_001097 C53 C54  DOUB Y N 165 
PRD_001097 C53 C55  SING Y N 166 
PRD_001097 C54 C56  SING Y N 167 
PRD_001097 C54 H90  SING N N 168 
PRD_001097 C55 C57  DOUB Y N 169 
PRD_001097 C55 H91  SING N N 170 
PRD_001097 C56 C58  DOUB Y N 171 
PRD_001097 C56 H92  SING N N 172 
PRD_001097 C57 C58  SING Y N 173 
PRD_001097 C57 H93  SING N N 174 
PRD_001097 C58 H94  SING N N 175 
PRD_001097 N17 C59  SING N N 176 
PRD_001097 N17 C63  SING N N 177 
PRD_001097 C59 C60  SING N N 178 
PRD_001097 C59 C61  SING N N 179 
PRD_001097 C59 H95  SING N N 180 
PRD_001097 C60 O15  DOUB N N 181 
PRD_001097 C61 C62  SING N N 182 
PRD_001097 C61 H96  SING N N 183 
PRD_001097 C61 H97  SING N N 184 
PRD_001097 C62 C63  SING N N 185 
PRD_001097 C62 H98  SING N N 186 
PRD_001097 C62 H99  SING N N 187 
PRD_001097 C63 H100 SING N N 188 
PRD_001097 C63 H101 SING N N 189 
PRD_001097 N18 C64  SING N N 190 
PRD_001097 N18 H102 SING N N 191 
PRD_001097 C64 C65  SING N N 192 
PRD_001097 C64 C66  SING N N 193 
PRD_001097 C64 H103 SING N N 194 
PRD_001097 C65 O16  DOUB N N 195 
PRD_001097 C66 C67  SING N N 196 
PRD_001097 C66 H104 SING N N 197 
PRD_001097 C66 H105 SING N N 198 
PRD_001097 C67 O17  DOUB N N 199 
PRD_001097 C67 O18  SING N N 200 
PRD_001097 O18 H106 SING N N 201 
PRD_001097 N1  C65  SING N N 202 
PRD_001097 C2  N2   SING N N 203 
PRD_001097 C4  N6   SING N N 204 
PRD_001097 C10 N7   SING N N 205 
PRD_001097 S1  S2   SING N N 206 
PRD_001097 C13 N8   SING N N 207 
PRD_001097 C17 N10  SING N N 208 
PRD_001097 C23 N11  SING N N 209 
PRD_001097 C26 N12  SING N N 210 
PRD_001097 C32 N13  SING N N 211 
PRD_001097 C37 N14  SING N N 212 
PRD_001097 C42 N15  SING N N 213 
PRD_001097 C48 N16  SING N N 214 
PRD_001097 C51 N17  SING N N 215 
PRD_001097 C60 N18  SING N N 216 
# 
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_001097 SMILES           ACDLabs              12.01 "O=C3NC(C(=O)N1CCCC1C(=O)N6CCCC6C(=O)NC(C(=O)NC4C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CO)CCCC[NH3+])C(O)C)CSSC4)CCCNC(\N)=[NH2+])CC(=O)O)Cc5ccccc5)C(CC)C)C(CC)C"                                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_001097 InChI            InChI                1.03  "InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/p+2/t35-,36?,37-,39+,40-,41?,42-,43+,44-,45-,46+,47-,48+,51?,52-,53-/m0/s1" 
PRD_001097 InChIKey         InChI                1.03  QQBRBPSSMDPLLA-OGLUTQNYSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_001097 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N4)[C@@H](C)O)[C@@H](C)CC"                                                                                                                                                                                                                                                                                                                                                            
PRD_001097 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH]4CSSC[CH](NC1=O)C(=O)N[CH](Cc5ccccc5)C(=O)N6CCC[CH]6C(=O)N[CH](CC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N4)[CH](C)O)[CH](C)CC"                                                                                                                                                                                                                                                                                                                                                                                       
PRD_001097 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                                                                                                                                
PRD_001097 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCC[NH3+])C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)Cc6ccccc6)CC(=O)O)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001097 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[amino({3-[(6S,9R,12R,15S,18R,21R,27R,29aR,35R,38R,41R,43aS,48aR)-12-(4-ammoniobutyl)-35-benzyl-6-[(2R)-butan-2-yl]-41-[(2S)-butan-2-yl]-27-(carboxymethyl)-15-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-5,8,11,14,17,20,23,26,29,34,37,40,43,48-tetradecaoxohexatetracontahydro-1H,5H-18,38-(methanodithiomethano)tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-21-yl]propyl}amino)methylidene]ammonium" 
# 
