data_PRDCC_001002
# 
_chem_comp.id                                    PRD_001002 
_chem_comp.name                                  "[Aba3,7,12,16]BTD-2" 
_chem_comp.formula                               "C82 H156 N36 O18 S2" 
_chem_comp.formula_weight                        1998.476 
_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_001002 N1   N1   N 0 1 N N N 11.220  -0.622 -3.137 9.401   2.760  2.385  GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_001002 C1   C1   C 0 1 N N N 11.410  -2.022 -2.995 10.139  3.382  1.287  GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_001002 C2   C2   C 0 1 N N N 10.453  -2.655 -2.020 9.484   3.033  -0.028 GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_001002 O1   O1   O 0 1 N N N 10.261  -3.868 -2.037 8.413   2.462  -0.021 GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_001002 N2   N2   N 0 1 N N N 9.850   -1.852 -1.170 10.091  3.362  -1.180 VAL 2  N    polymer 1 1 5   ? ? ? 
PRD_001002 C3   C3   C 0 1 N N S 8.934   -2.361 -0.184 9.540   3.033  -2.491 VAL 2  CA   polymer 1 1 6   ? ? ? 
PRD_001002 C4   C4   C 0 1 N N N 7.547   -2.439 -0.788 8.167   3.628  -2.657 VAL 2  C    polymer 1 1 7   ? ? ? 
PRD_001002 O2   O2   O 0 1 N N N 6.904   -1.411 -1.019 7.625   4.183  -1.721 VAL 2  O    polymer 1 1 8   ? ? ? 
PRD_001002 C5   C5   C 0 1 N N N 8.907   -1.469 1.093  9.478   1.516  -2.669 VAL 2  CB   polymer 1 1 9   ? ? ? 
PRD_001002 C6   C6   C 0 1 N N N 7.959   -2.037 2.148  8.882   1.187  -4.040 VAL 2  CG1  polymer 1 1 10  ? ? ? 
PRD_001002 C7   C7   C 0 1 N N N 10.306  -1.310 1.668  10.889  0.933  -2.575 VAL 2  CG2  polymer 1 1 11  ? ? ? 
PRD_001002 N3   N3   N 0 1 N N N 7.120   -3.635 -1.113 7.532   3.559  -3.843 ABA 3  N    polymer 1 1 12  ? ? ? 
PRD_001002 C8   C8   C 0 1 N N S 5.788   -3.842 -1.630 6.192   4.128  -4.003 ABA 3  CA   polymer 1 1 13  ? ? ? 
PRD_001002 C9   C9   C 0 1 N N N 4.814   -3.718 -0.474 5.378   3.276  -4.942 ABA 3  C    polymer 1 1 14  ? ? ? 
PRD_001002 O3   O3   O 0 1 N N N 4.804   -4.555 0.437  5.850   2.957  -6.015 ABA 3  O    polymer 1 1 15  ? ? ? 
PRD_001002 C10  C10  C 0 1 N N N 5.671   -5.218 -2.300 6.313   5.541  -4.583 ABA 3  CB   polymer 1 1 16  ? ? ? 
PRD_001002 C11  C11  C 0 1 N N N 4.313   -5.491 -2.919 7.024   6.447  -3.576 ABA 3  CG   polymer 1 1 17  ? ? ? 
PRD_001002 N4   N4   N 0 1 N N N 4.058   -2.664 -0.474 4.135   2.870  -4.608 ARG 4  N    polymer 1 1 18  ? ? ? 
PRD_001002 C12  C12  C 0 1 N N S 3.136   -2.396 0.591  3.378   2.031  -5.537 ARG 4  CA   polymer 1 1 19  ? ? ? 
PRD_001002 C13  C13  C 0 1 N N N 1.717   -2.392 0.080  1.894   2.214  -5.372 ARG 4  C    polymer 1 1 20  ? ? ? 
PRD_001002 O4   O4   O 0 1 N N N 1.397   -1.705 -0.899 1.240   2.676  -6.287 ARG 4  O    polymer 1 1 21  ? ? ? 
PRD_001002 C14  C14  C 0 1 N N N 3.485   -1.060 1.259  3.738   0.560  -5.308 ARG 4  CB   polymer 1 1 22  ? ? ? 
PRD_001002 C15  C15  C 0 1 N N N 2.540   -0.638 2.376  5.193   0.322  -5.715 ARG 4  CG   polymer 1 1 23  ? ? ? 
PRD_001002 C16  C16  C 0 1 N N N 2.985   0.679  2.992  5.526   -1.165 -5.574 ARG 4  CD   polymer 1 1 24  ? ? ? 
PRD_001002 N5   N5   N 0 1 N N N 4.264   0.546  3.697  6.893   -1.406 -6.040 ARG 4  NE   polymer 1 1 25  ? ? ? 
PRD_001002 C17  C17  C 0 1 N N N 5.240   1.467  3.753  7.374   -2.684 -6.117 ARG 4  CZ   polymer 1 1 26  ? ? ? 
PRD_001002 N6   N6   N 0 1 N N N 5.146   2.607  3.052  6.599   -3.710 -5.769 ARG 4  NH1  polymer 1 1 27  ? ? ? 
PRD_001002 N7   N7   N 1 1 N N N 6.315   1.242  4.509  8.618   -2.903 -6.541 ARG 4  NH2  polymer 1 1 28  ? ? ? 
PRD_001002 N8   N8   N 0 1 N N N 0.895   -3.183 0.698  1.286   1.870  -4.224 CYS 5  N    polymer 1 1 29  ? ? ? 
PRD_001002 C18  C18  C 0 1 N N R -0.494  -3.233 0.384  -0.166  1.888  -4.074 CYS 5  CA   polymer 1 1 30  ? ? ? 
PRD_001002 C19  C19  C 0 1 N N N -1.252  -2.389 1.376  -0.626  3.195  -3.484 CYS 5  C    polymer 1 1 31  ? ? ? 
PRD_001002 O5   O5   O 0 1 N N N -1.238  -2.644 2.583  0.053   4.190  -3.637 CYS 5  O    polymer 1 1 32  ? ? ? 
PRD_001002 C20  C20  C 0 1 N N N -1.003  -4.669 0.363  -0.598  0.732  -3.166 CYS 5  CB   polymer 1 1 33  ? ? ? 
PRD_001002 S1   S1   S 0 1 N N N -0.098  -5.765 -0.804 0.173   -0.808 -3.741 CYS 5  SG   polymer 1 1 34  ? ? ? 
PRD_001002 N9   N9   N 0 1 N N N -1.845  -1.356 0.878  -1.777  3.269  -2.791 VAL 6  N    polymer 1 1 35  ? ? ? 
PRD_001002 C21  C21  C 0 1 N N S -2.579  -0.423 1.677  -2.271  4.557  -2.295 VAL 6  CA   polymer 1 1 36  ? ? ? 
PRD_001002 C22  C22  C 0 1 N N N -4.033  -0.526 1.293  -2.761  4.406  -0.880 VAL 6  C    polymer 1 1 37  ? ? ? 
PRD_001002 O6   O6   O 0 1 N N N -4.366  -0.585 0.105  -2.560  3.362  -0.288 VAL 6  O    polymer 1 1 38  ? ? ? 
PRD_001002 C23  C23  C 0 1 N N N -2.109  1.042  1.424  -3.421  5.026  -3.188 VAL 6  CB   polymer 1 1 39  ? ? ? 
PRD_001002 C24  C24  C 0 1 N N N -2.757  2.013  2.402  -2.892  5.299  -4.598 VAL 6  CG1  polymer 1 1 40  ? ? ? 
PRD_001002 C25  C25  C 0 1 N N N -0.594  1.166  1.467  -4.496  3.940  -3.248 VAL 6  CG2  polymer 1 1 41  ? ? ? 
PRD_001002 N10  N10  N 0 1 N N N -4.879  -0.573 2.264  -3.417  5.402  -0.255 ABA 7  N    polymer 1 1 42  ? ? ? 
PRD_001002 C26  C26  C 0 1 N N S -6.286  -0.610 2.032  -3.853  5.242  1.135  ABA 7  CA   polymer 1 1 43  ? ? ? 
PRD_001002 C27  C27  C 0 1 N N N -6.769  0.810  1.839  -5.361  5.305  1.204  ABA 7  C    polymer 1 1 44  ? ? ? 
PRD_001002 O7   O7   O 0 1 N N N -6.664  1.647  2.740  -5.997  5.268  0.170  ABA 7  O    polymer 1 1 45  ? ? ? 
PRD_001002 C28  C28  C 0 1 N N N -7.014  -1.279 3.198  -3.254  6.370  1.978  ABA 7  CB   polymer 1 1 46  ? ? ? 
PRD_001002 C29  C29  C 0 1 N N N -6.612  -2.726 3.420  -1.731  6.230  2.008  ABA 7  CG   polymer 1 1 47  ? ? ? 
PRD_001002 N11  N11  N 0 1 N N N -7.193  1.103  0.650  -5.970  5.379  2.401  ARG 8  N    polymer 1 1 48  ? ? ? 
PRD_001002 C30  C30  C 0 1 N N S -7.694  2.401  0.299  -7.420  5.522  2.533  ARG 8  CA   polymer 1 1 49  ? ? ? 
PRD_001002 C31  C31  C 0 1 N N N -9.156  2.292  0.007  -8.114  4.301  1.990  ARG 8  C    polymer 1 1 50  ? ? ? 
PRD_001002 O8   O8   O 0 1 N N N -9.549  1.849  -1.086 -8.359  4.222  0.808  ARG 8  O    polymer 1 1 51  ? ? ? 
PRD_001002 C32  C32  C 0 1 N N N -6.943  2.974  -0.914 -7.911  6.774  1.809  ARG 8  CB   polymer 1 1 52  ? ? ? 
PRD_001002 C33  C33  C 0 1 N N N -5.448  3.244  -0.698 -7.335  8.017  2.490  ARG 8  CG   polymer 1 1 53  ? ? ? 
PRD_001002 C34  C34  C 0 1 N N N -5.184  4.364  0.320  -7.827  9.271  1.765  ARG 8  CD   polymer 1 1 54  ? ? ? 
PRD_001002 N12  N12  N 0 1 N N N -5.567  4.013  1.700  -7.275  10.461 2.417  ARG 8  NE   polymer 1 1 55  ? ? ? 
PRD_001002 C35  C35  C 0 1 N N N -5.467  4.822  2.756  -7.580  11.706 1.939  ARG 8  CZ   polymer 1 1 56  ? ? ? 
PRD_001002 N13  N13  N 0 1 N N N -5.000  6.058  2.616  -8.378  11.836 0.881  ARG 8  NH1  polymer 1 1 57  ? ? ? 
PRD_001002 N14  N14  N 1 1 N N N -5.849  4.386  3.945  -7.078  12.788 2.532  ARG 8  NH2  polymer 1 1 58  ? ? ? 
PRD_001002 N15  N15  N 0 1 N N N -9.952  2.641  1.006  -8.466  3.315  2.838  ARG 9  N    polymer 1 1 59  ? ? ? 
PRD_001002 C36  C36  C 0 1 N N S -11.403 2.630  0.932  -8.920  2.010  2.349  ARG 9  CA   polymer 1 1 60  ? ? ? 
PRD_001002 C37  C37  C 0 1 N N N -11.896 1.263  0.463  -9.368  1.185  3.526  ARG 9  C    polymer 1 1 61  ? ? ? 
PRD_001002 O9   O9   O 0 1 N N N -12.634 1.134  -0.508 -9.010  1.520  4.647  ARG 9  O    polymer 1 1 62  ? ? ? 
PRD_001002 C38  C38  C 0 1 N N N -11.895 3.801  0.052  -7.742  1.304  1.660  ARG 9  CB   polymer 1 1 63  ? ? ? 
PRD_001002 C39  C39  C 0 1 N N N -13.403 4.023  0.010  -6.622  1.073  2.676  ARG 9  CG   polymer 1 1 64  ? ? ? 
PRD_001002 C40  C40  C 0 1 N N N -13.715 5.381  -0.592 -5.401  0.487  1.964  ARG 9  CD   polymer 1 1 65  ? ? ? 
PRD_001002 N16  N16  N 0 1 N N N -13.124 6.456  0.225  -4.290  0.374  2.912  ARG 9  NE   polymer 1 1 66  ? ? ? 
PRD_001002 C41  C41  C 0 1 N N N -12.768 7.669  -0.205 -3.058  -0.032 2.478  ARG 9  CZ   polymer 1 1 67  ? ? ? 
PRD_001002 N17  N17  N 0 1 N N N -12.995 8.036  -1.462 -2.893  -0.422 1.215  ARG 9  NH1  polymer 1 1 68  ? ? ? 
PRD_001002 N18  N18  N 1 1 N N N -12.181 8.521  0.631  -2.024  -0.037 3.317  ARG 9  NH2  polymer 1 1 69  ? ? ? 
PRD_001002 N19  N19  N 0 1 N N N -11.413 0.237  1.126  -10.145 0.097  3.401  GLY 10 N    polymer 1 1 70  ? ? ? 
PRD_001002 C42  C42  C 0 1 N N N -11.801 -1.091 0.812  -10.646 -0.391 2.118  GLY 10 CA   polymer 1 1 71  ? ? ? 
PRD_001002 C43  C43  C 0 1 N N N -10.915 -1.769 -0.220 -10.815 -1.889 2.200  GLY 10 C    polymer 1 1 72  ? ? ? 
PRD_001002 O10  O10  O 0 1 N N N -10.764 -2.993 -0.193 -11.633 -2.356 2.966  GLY 10 O    polymer 1 1 73  ? ? ? 
PRD_001002 N20  N20  N 0 1 N N N -10.308 -1.001 -1.109 -10.066 -2.705 1.432  VAL 11 N    polymer 1 1 74  ? ? ? 
PRD_001002 C44  C44  C 0 1 N N S -9.510  -1.576 -2.178 -10.159 -4.159 1.598  VAL 11 CA   polymer 1 1 75  ? ? ? 
PRD_001002 C45  C45  C 0 1 N N N -8.088  -1.841 -1.695 -8.779  -4.753 1.686  VAL 11 C    polymer 1 1 76  ? ? ? 
PRD_001002 O11  O11  O 0 1 N N N -7.449  -0.967 -1.117 -8.221  -4.767 2.773  VAL 11 O    polymer 1 1 77  ? ? ? 
PRD_001002 C46  C46  C 0 1 N N N -9.489  -0.657 -3.434 -10.947 -4.767 0.443  VAL 11 CB   polymer 1 1 78  ? ? ? 
PRD_001002 C47  C47  C 0 1 N N N -8.742  -1.311 -4.590 -11.070 -6.279 0.650  VAL 11 CG1  polymer 1 1 79  ? ? ? 
PRD_001002 C48  C48  C 0 1 N N N -10.905 -0.301 -3.858 -12.343 -4.144 0.394  VAL 11 CG2  polymer 1 1 80  ? ? ? 
PRD_001002 N21  N21  N 0 1 N N N -7.606  -3.040 -1.918 -8.130  -5.257 0.622  ABA 12 N    polymer 1 1 81  ? ? ? 
PRD_001002 C49  C49  C 0 1 N N S -6.272  -3.411 -1.498 -6.836  -5.929 0.810  ABA 12 CA   polymer 1 1 82  ? ? ? 
PRD_001002 C50  C50  C 0 1 N N N -5.280  -2.991 -2.576 -6.148  -6.083 -0.519 ABA 12 C    polymer 1 1 83  ? ? ? 
PRD_001002 O12  O12  O 0 1 N N N -5.224  -3.586 -3.651 -6.675  -6.747 -1.388 ABA 12 O    polymer 1 1 84  ? ? ? 
PRD_001002 C51  C51  C 0 1 N N N -6.193  -4.923 -1.236 -7.075  -7.318 1.412  ABA 12 CB   polymer 1 1 85  ? ? ? 
PRD_001002 C52  C52  C 0 1 N N N -4.849  -5.394 -0.711 -7.667  -7.170 2.816  ABA 12 CG   polymer 1 1 86  ? ? ? 
PRD_001002 N22  N22  N 0 1 N N N -4.537  -1.952 -2.302 -4.952  -5.505 -0.757 ARG 13 N    polymer 1 1 87  ? ? ? 
PRD_001002 C53  C53  C 0 1 N N S -3.589  -1.419 -3.254 -4.318  -5.706 -2.062 ARG 13 CA   polymer 1 1 88  ? ? ? 
PRD_001002 C54  C54  C 0 1 N N N -2.182  -1.799 -2.872 -2.818  -5.673 -1.939 ARG 13 C    polymer 1 1 89  ? ? ? 
PRD_001002 O13  O13  O 0 1 N N N -1.660  -1.330 -1.864 -2.171  -6.675 -2.159 ARG 13 O    polymer 1 1 90  ? ? ? 
PRD_001002 C55  C55  C 0 1 N N N -3.700  0.110  -3.329 -4.779  -4.613 -3.029 ARG 13 CB   polymer 1 1 91  ? ? ? 
PRD_001002 C56  C56  C 0 1 N N N -5.071  0.620  -3.739 -6.281  -4.756 -3.283 ARG 13 CG   polymer 1 1 92  ? ? ? 
PRD_001002 C57  C57  C 0 1 N N N -5.479  0.097  -5.107 -6.741  -3.664 -4.250 ARG 13 CD   polymer 1 1 93  ? ? ? 
PRD_001002 N23  N23  N 0 1 N N N -4.547  0.494  -6.165 -8.179  -3.801 -4.493 ARG 13 NE   polymer 1 1 94  ? ? ? 
PRD_001002 C58  C58  C 0 1 N N N -4.886  1.154  -7.274 -8.818  -2.928 -5.331 ARG 13 CZ   polymer 1 1 95  ? ? ? 
PRD_001002 N24  N24  N 0 1 N N N -6.116  1.665  -7.406 -8.132  -1.954 -5.926 ARG 13 NH1  polymer 1 1 96  ? ? ? 
PRD_001002 N25  N25  N 1 1 N N N -3.980  1.336  -8.232 -10.126 -3.053 -5.552 ARG 13 NH2  polymer 1 1 97  ? ? ? 
PRD_001002 N26  N26  N 0 1 N N N -1.585  -2.650 -3.641 -2.196  -4.531 -1.589 CYS 14 N    polymer 1 1 98  ? ? ? 
PRD_001002 C59  C59  C 0 1 N N R -0.225  -3.042 -3.411 -0.741  -4.444 -1.509 CYS 14 CA   polymer 1 1 99  ? ? ? 
PRD_001002 C60  C60  C 0 1 N N N 0.670   -2.241 -4.314 -0.273  -4.913 -0.148 CYS 14 C    polymer 1 1 100 ? ? ? 
PRD_001002 O14  O14  O 0 1 N N N 0.572   -2.318 -5.545 -1.069  -5.237 0.705  CYS 14 O    polymer 1 1 101 ? ? ? 
PRD_001002 C61  C61  C 0 1 N N N -0.035  -4.537 -3.618 -0.284  -2.998 -1.705 CYS 14 CB   polymer 1 1 102 ? ? ? 
PRD_001002 S2   S2   S 0 1 N N N -1.112  -5.586 -2.564 -1.144  -2.248 -3.112 CYS 14 SG   polymer 1 1 103 ? ? ? 
PRD_001002 N27  N27  N 0 1 N N N 1.494   -1.435 -3.710 1.055   -4.954 0.088  VAL 15 N    polymer 1 1 104 ? ? ? 
PRD_001002 C62  C62  C 0 1 N N S 2.384   -0.546 -4.418 1.588   -5.406 1.370  VAL 15 CA   polymer 1 1 105 ? ? ? 
PRD_001002 C63  C63  C 0 1 N N N 3.790   -0.744 -3.876 2.360   -4.270 1.998  VAL 15 C    polymer 1 1 106 ? ? ? 
PRD_001002 O15  O15  O 0 1 N N N 3.976   -0.881 -2.660 2.629   -3.296 1.329  VAL 15 O    polymer 1 1 107 ? ? ? 
PRD_001002 C64  C64  C 0 1 N N N 1.981   0.950  -4.206 2.525   -6.596 1.147  VAL 15 CB   polymer 1 1 108 ? ? ? 
PRD_001002 C65  C65  C 0 1 N N N 2.828   1.878  -5.059 1.725   -7.779 0.598  VAL 15 CG1  polymer 1 1 109 ? ? ? 
PRD_001002 C66  C66  C 0 1 N N N 0.501   1.185  -4.473 3.614   -6.207 0.145  VAL 15 CG2  polymer 1 1 110 ? ? ? 
PRD_001002 N28  N28  N 0 1 N N N 4.753   -0.784 -4.748 2.748   -4.333 3.289  ABA 16 N    polymer 1 1 111 ? ? ? 
PRD_001002 C67  C67  C 0 1 N N S 6.120   -0.928 -4.336 3.469   -3.193 3.866  ABA 16 CA   polymer 1 1 112 ? ? ? 
PRD_001002 C68  C68  C 0 1 N N N 6.737   0.436  -4.071 4.931   -3.522 3.987  ABA 16 C    polymer 1 1 113 ? ? ? 
PRD_001002 O16  O16  O 0 1 N N N 6.797   1.301  -4.950 5.303   -4.651 3.704  ABA 16 O    polymer 1 1 114 ? ? ? 
PRD_001002 C69  C69  C 0 1 N N N 6.940   -1.754 -5.345 2.886   -2.863 5.241  ABA 16 CB   polymer 1 1 115 ? ? ? 
PRD_001002 C70  C70  C 0 1 N N N 6.968   -1.215 -6.767 1.440   -2.388 5.082  ABA 16 CG   polymer 1 1 116 ? ? ? 
PRD_001002 N29  N29  N 0 1 N N N 7.125   0.648  -2.851 5.813   -2.619 4.424  ARG 17 N    polymer 1 1 117 ? ? ? 
PRD_001002 C71  C71  C 0 1 N N S 7.730   1.883  -2.442 7.052   -2.315 3.715  ARG 17 CA   polymer 1 1 118 ? ? ? 
PRD_001002 C72  C72  C 0 1 N N N 9.149   1.601  -1.998 7.446   -0.892 4.031  ARG 17 C    polymer 1 1 119 ? ? ? 
PRD_001002 O17  O17  O 0 1 N N N 9.373   1.037  -0.915 6.653   -0.164 4.589  ARG 17 O    polymer 1 1 120 ? ? ? 
PRD_001002 C73  C73  C 0 1 N N N 6.923   2.536  -1.306 6.828   -2.438 2.205  ARG 17 CB   polymer 1 1 121 ? ? ? 
PRD_001002 C74  C74  C 0 1 N N N 5.454   2.803  -1.643 8.161   -2.254 1.476  ARG 17 CG   polymer 1 1 122 ? ? ? 
PRD_001002 C75  C75  C 0 1 N N N 5.281   3.796  -2.796 7.965   -2.519 -0.018 ARG 17 CD   polymer 1 1 123 ? ? ? 
PRD_001002 N30  N30  N 0 1 N N N 5.696   5.168  -2.444 9.264   -2.485 -0.695 ARG 17 NE   polymer 1 1 124 ? ? ? 
PRD_001002 C76  C76  C 0 1 N N N 5.472   6.260  -3.209 9.345   -2.753 -2.034 ARG 17 CZ   polymer 1 1 125 ? ? ? 
PRD_001002 N31  N31  N 0 1 N N N 4.987   6.133  -4.445 8.246   -3.070 -2.717 ARG 17 NH1  polymer 1 1 126 ? ? ? 
PRD_001002 N32  N32  N 1 1 N N N 5.765   7.475  -2.745 10.522  -2.697 -2.654 ARG 17 NH2  polymer 1 1 127 ? ? ? 
PRD_001002 N33  N33  N 0 1 N N N 10.089  1.918  -2.876 8.663   -0.426 3.695  ARG 18 N    polymer 1 1 128 ? ? ? 
PRD_001002 C77  C77  C 0 1 N N S 11.520  1.722  -2.659 9.034   0.949  4.026  ARG 18 CA   polymer 1 1 129 ? ? ? 
PRD_001002 C78  C78  C 0 1 N N N 11.827  0.242  -2.355 9.784   1.562  2.870  ARG 18 C    polymer 1 1 130 ? ? ? 
PRD_001002 O18  O18  O 0 1 N N N 12.570  -0.105 -1.440 10.725  0.976  2.376  ARG 18 O    polymer 1 1 131 ? ? ? 
PRD_001002 C79  C79  C 0 1 N N N 12.071  2.720  -1.592 9.923   0.955  5.270  ARG 18 CB   polymer 1 1 132 ? ? ? 
PRD_001002 C80  C80  C 0 1 N N N 13.582  2.655  -1.328 9.121   0.453  6.472  ARG 18 CG   polymer 1 1 133 ? ? ? 
PRD_001002 C81  C81  C 0 1 N N N 14.397  2.721  -2.614 10.011  0.458  7.717  ARG 18 CD   polymer 1 1 134 ? ? ? 
PRD_001002 N34  N34  N 0 1 N N N 14.156  3.943  -3.390 9.243   -0.023 8.868  ARG 18 NE   polymer 1 1 135 ? ? ? 
PRD_001002 C82  C82  C 0 1 N N N 14.416  4.085  -4.698 9.835   -0.105 10.099 ARG 18 CZ   polymer 1 1 136 ? ? ? 
PRD_001002 N35  N35  N 0 1 N N N 14.861  3.052  -5.415 11.109  0.251  10.250 ARG 18 NH1  polymer 1 1 137 ? ? ? 
PRD_001002 N36  N36  N 1 1 N N N 14.203  5.252  -5.283 9.137   -0.542 11.145 ARG 18 NH2  polymer 1 1 138 ? ? ? 
PRD_001002 H1   H1   H 0 1 N N N 10.607  -0.284 -3.852 8.628   3.212  2.763  GLY 1  H    polymer 1 1 139 ? ? ? 
PRD_001002 H2   H2   H 0 1 N N N 11.271  -2.495 -3.978 10.139  4.466  1.412  GLY 1  HA2  polymer 1 1 140 ? ? ? 
PRD_001002 H3   H3   H 0 1 N N N 12.437  -2.202 -2.644 11.167  3.018  1.285  GLY 1  HA3  polymer 1 1 141 ? ? ? 
PRD_001002 H4   H4   H 0 1 N N N 10.032  -0.869 -1.210 10.943  3.840  -1.137 VAL 2  H    polymer 1 1 142 ? ? ? 
PRD_001002 H5   H5   H 0 1 N N N 9.242   -3.374 0.116  10.196  3.450  -3.264 VAL 2  HA   polymer 1 1 143 ? ? ? 
PRD_001002 H6   H6   H 0 1 N N N 8.539   -0.474 0.801  8.853   1.083  -1.888 VAL 2  HB   polymer 1 1 144 ? ? ? 
PRD_001002 H7   H7   H 0 0 N N N 7.963   -1.386 3.034  9.394   1.767  -4.807 VAL 2  HG11 polymer 1 1 145 ? ? ? 
PRD_001002 H8   H8   H 0 0 N N N 6.940   -2.089 1.736  9.005   0.124  -4.244 VAL 2  HG12 polymer 1 1 146 ? ? ? 
PRD_001002 H9   H9   H 0 0 N N N 8.291   -3.046 2.433  7.820   1.437  -4.043 VAL 2  HG13 polymer 1 1 147 ? ? ? 
PRD_001002 H10  H10  H 0 0 N N N 10.264  -0.678 2.567  11.274  1.077  -1.565 VAL 2  HG21 polymer 1 1 148 ? ? ? 
PRD_001002 H11  H11  H 0 0 N N N 10.708  -2.299 1.934  10.859  -0.132 -2.804 VAL 2  HG22 polymer 1 1 149 ? ? ? 
PRD_001002 H12  H12  H 0 0 N N N 10.959  -0.838 0.919  11.540  1.440  -3.287 VAL 2  HG23 polymer 1 1 150 ? ? ? 
PRD_001002 H13  H13  H 0 1 N N N 7.729   -4.420 -1.001 7.971   3.133  -4.601 ABA 3  H    polymer 1 1 151 ? ? ? 
PRD_001002 H14  H14  H 0 1 N N N 5.553   -3.068 -2.376 5.699   4.178  -3.036 ABA 3  HA   polymer 1 1 152 ? ? ? 
PRD_001002 H15  H15  H 0 1 N N N 6.431   -5.282 -3.092 6.887   5.506  -5.509 ABA 3  HB3  polymer 1 1 153 ? ? ? 
PRD_001002 H16  H16  H 0 1 N N N 5.866   -5.990 -1.541 5.318   5.936  -4.787 ABA 3  HB2  polymer 1 1 154 ? ? ? 
PRD_001002 H17  H17  H 0 1 N N N 4.312   -6.492 -3.376 8.019   6.052  -3.371 ABA 3  HG1  polymer 1 1 155 ? ? ? 
PRD_001002 H18  H18  H 0 1 N N N 3.538   -5.443 -2.139 7.110   7.452  -3.988 ABA 3  HG3  polymer 1 1 156 ? ? ? 
PRD_001002 H19  H19  H 0 1 N N N 4.103   -4.736 -3.691 6.450   6.482  -2.650 ABA 3  HG2  polymer 1 1 157 ? ? ? 
PRD_001002 H20  H20  H 0 1 N N N 4.120   -2.021 -1.237 3.748   3.132  -3.754 ARG 4  H    polymer 1 1 158 ? ? ? 
PRD_001002 H21  H21  H 0 1 N N N 3.224   -3.186 1.351  3.653   2.303  -6.562 ARG 4  HA   polymer 1 1 159 ? ? ? 
PRD_001002 H22  H22  H 0 1 N N N 4.498   -1.142 1.681  3.610   0.315  -4.254 ARG 4  HB2  polymer 1 1 160 ? ? ? 
PRD_001002 H23  H23  H 0 1 N N N 3.472   -0.277 0.486  3.084   -0.072 -5.910 ARG 4  HB3  polymer 1 1 161 ? ? ? 
PRD_001002 H24  H24  H 0 1 N N N 1.526   -0.520 1.965  5.336   0.629  -6.751 ARG 4  HG2  polymer 1 1 162 ? ? ? 
PRD_001002 H25  H25  H 0 1 N N N 2.532   -1.415 3.154  5.851   0.904  -5.069 ARG 4  HG3  polymer 1 1 163 ? ? ? 
PRD_001002 H26  H26  H 0 1 N N N 3.095   1.427  2.193  5.441   -1.458 -4.527 ARG 4  HD2  polymer 1 1 164 ? ? ? 
PRD_001002 H27  H27  H 0 1 N N N 2.218   1.015  3.706  4.829   -1.751 -6.173 ARG 4  HD3  polymer 1 1 165 ? ? ? 
PRD_001002 H28  H28  H 0 1 N N N 4.425   -0.313 4.183  7.458   -0.659 -6.293 ARG 4  HE   polymer 1 1 166 ? ? ? 
PRD_001002 H29  H29  H 0 0 N N N 5.880   3.284  3.098  5.693   -3.550 -5.461 ARG 4  HH11 polymer 1 1 167 ? ? ? 
PRD_001002 H30  H30  H 0 0 N N N 4.341   2.780  2.484  6.940   -4.616 -5.824 ARG 4  HH12 polymer 1 1 168 ? ? ? 
PRD_001002 H31  H31  H 0 0 N N N 7.047   1.922  4.552  8.959   -3.810 -6.596 ARG 4  HH21 polymer 1 1 169 ? ? ? 
PRD_001002 H32  H32  H 0 0 N N N 6.389   0.394  5.033  9.183   -2.156 -6.794 ARG 4  HH22 polymer 1 1 170 ? ? ? 
PRD_001002 H33  H33  H 0 1 N N N 1.248   -3.778 1.420  1.825   1.597  -3.462 CYS 5  H    polymer 1 1 171 ? ? ? 
PRD_001002 H34  H34  H 0 1 N N N -0.652  -2.805 -0.617 -0.638  1.755  -5.052 CYS 5  HA   polymer 1 1 172 ? ? ? 
PRD_001002 H35  H35  H 0 1 N N N -0.905  -5.086 1.376  -0.281  0.937  -2.144 CYS 5  HB2  polymer 1 1 173 ? ? ? 
PRD_001002 H36  H36  H 0 1 N N N -2.064  -4.656 0.073  -1.684  0.628  -3.196 CYS 5  HB3  polymer 1 1 174 ? ? ? 
PRD_001002 H37  H37  H 0 1 N N N -1.789  -1.201 -0.108 -2.288  2.464  -2.612 VAL 6  H    polymer 1 1 175 ? ? ? 
PRD_001002 H38  H38  H 0 1 N N N -2.464  -0.654 2.746  -1.467  5.289  -2.319 VAL 6  HA   polymer 1 1 176 ? ? ? 
PRD_001002 H39  H39  H 0 1 N N N -2.438  1.319  0.412  -3.850  5.940  -2.779 VAL 6  HB   polymer 1 1 177 ? ? ? 
PRD_001002 H40  H40  H 0 0 N N N -2.403  3.034  2.195  -2.463  4.384  -5.008 VAL 6  HG11 polymer 1 1 178 ? ? ? 
PRD_001002 H41  H41  H 0 0 N N N -3.850  1.973  2.288  -3.711  5.633  -5.235 VAL 6  HG12 polymer 1 1 179 ? ? ? 
PRD_001002 H42  H42  H 0 0 N N N -2.486  1.733  3.431  -2.126  6.073  -4.556 VAL 6  HG13 polymer 1 1 180 ? ? ? 
PRD_001002 H43  H43  H 0 0 N N N -0.306  2.212  1.284  -4.048  3.002  -3.577 VAL 6  HG21 polymer 1 1 181 ? ? ? 
PRD_001002 H44  H44  H 0 0 N N N -0.229  0.852  2.456  -4.933  3.806  -2.258 VAL 6  HG22 polymer 1 1 182 ? ? ? 
PRD_001002 H45  H45  H 0 0 N N N -0.151  0.523  0.692  -5.274  4.237  -3.951 VAL 6  HG23 polymer 1 1 183 ? ? ? 
PRD_001002 H46  H46  H 0 1 N N N -4.540  -0.584 3.205  -3.601  6.235  -0.714 ABA 7  H    polymer 1 1 184 ? ? ? 
PRD_001002 H47  H47  H 0 1 N N N -6.498  -1.181 1.116  -3.514  4.282  1.517  ABA 7  HA   polymer 1 1 185 ? ? ? 
PRD_001002 H48  H48  H 0 1 N N N -6.794  -0.713 4.115  -3.522  7.332  1.541  ABA 7  HB3  polymer 1 1 186 ? ? ? 
PRD_001002 H49  H49  H 0 1 N N N -8.095  -1.246 2.997  -3.644  6.310  2.994  ABA 7  HB2  polymer 1 1 187 ? ? ? 
PRD_001002 H50  H50  H 0 1 N N N -7.175  -3.137 4.271  -1.304  7.033  2.608  ABA 7  HG1  polymer 1 1 188 ? ? ? 
PRD_001002 H51  H51  H 0 1 N N N -6.835  -3.311 2.516  -1.462  5.268  2.444  ABA 7  HG3  polymer 1 1 189 ? ? ? 
PRD_001002 H52  H52  H 0 1 N N N -5.534  -2.778 3.634  -1.340  6.289  0.992  ABA 7  HG2  polymer 1 1 190 ? ? ? 
PRD_001002 H53  H53  H 0 1 N N N -7.170  0.393  -0.054 -5.437  5.317  3.217  ARG 8  H    polymer 1 1 191 ? ? ? 
PRD_001002 H54  H54  H 0 1 N N N -7.554  3.090  1.145  -7.666  5.615  3.598  ARG 8  HA   polymer 1 1 192 ? ? ? 
PRD_001002 H55  H55  H 0 1 N N N -7.042  2.258  -1.743 -7.583  6.745  0.770  ARG 8  HB2  polymer 1 1 193 ? ? ? 
PRD_001002 H56  H56  H 0 1 N N N -7.422  3.924  -1.191 -9.000  6.811  1.845  ARG 8  HB3  polymer 1 1 194 ? ? ? 
PRD_001002 H57  H57  H 0 1 N N N -4.973  2.321  -0.335 -7.663  8.046  3.529  ARG 8  HG2  polymer 1 1 195 ? ? ? 
PRD_001002 H58  H58  H 0 1 N N N -5.001  3.532  -1.661 -6.246  7.980  2.453  ARG 8  HG3  polymer 1 1 196 ? ? ? 
PRD_001002 H59  H59  H 0 1 N N N -4.109  4.599  0.307  -7.499  9.241  0.725  ARG 8  HD2  polymer 1 1 197 ? ? ? 
PRD_001002 H60  H60  H 0 1 N N N -5.757  5.252  0.016  -8.916  9.308  1.801  ARG 8  HD3  polymer 1 1 198 ? ? ? 
PRD_001002 H61  H61  H 0 1 N N N -5.931  3.095  1.857  -6.694  10.366 3.188  ARG 8  HE   polymer 1 1 199 ? ? ? 
PRD_001002 H62  H62  H 0 0 N N N -4.937  6.662  3.411  -8.743  11.048 0.449  ARG 8  HH11 polymer 1 1 200 ? ? ? 
PRD_001002 H63  H63  H 0 0 N N N -4.712  6.385  1.716  -8.594  12.719 0.542  ARG 8  HH12 polymer 1 1 201 ? ? ? 
PRD_001002 H64  H64  H 0 0 N N N -5.787  4.987  4.742  -6.497  12.693 3.303  ARG 8  HH21 polymer 1 1 202 ? ? ? 
PRD_001002 H65  H65  H 0 0 N N N -6.200  3.455  4.047  -7.294  13.671 2.194  ARG 8  HH22 polymer 1 1 203 ? ? ? 
PRD_001002 H66  H66  H 0 1 N N N -9.528  2.930  1.864  -8.420  3.476  3.796  ARG 9  H    polymer 1 1 204 ? ? ? 
PRD_001002 H67  H67  H 0 1 N N N -11.802 2.794  1.944  -9.740  2.136  1.649  ARG 9  HA   polymer 1 1 205 ? ? ? 
PRD_001002 H68  H68  H 0 1 N N N -11.430 4.724  0.430  -8.075  0.346  1.262  ARG 9  HB2  polymer 1 1 206 ? ? ? 
PRD_001002 H69  H69  H 0 1 N N N -11.554 3.614  -0.977 -7.371  1.927  0.846  ARG 9  HB3  polymer 1 1 207 ? ? ? 
PRD_001002 H70  H70  H 0 1 N N N -13.869 3.238  -0.603 -6.351  2.021  3.141  ARG 9  HG2  polymer 1 1 208 ? ? ? 
PRD_001002 H71  H71  H 0 1 N N N -13.806 3.977  1.033  -6.964  0.377  3.442  ARG 9  HG3  polymer 1 1 209 ? ? ? 
PRD_001002 H72  H72  H 0 1 N N N -13.300 5.430  -1.610 -5.647  -0.500 1.573  ARG 9  HD2  polymer 1 1 210 ? ? ? 
PRD_001002 H73  H73  H 0 1 N N N -14.806 5.516  -0.634 -5.111  1.142  1.142  ARG 9  HD3  polymer 1 1 211 ? ? ? 
PRD_001002 H74  H74  H 0 1 N N N -12.975 6.258  1.194  -4.428  0.586  3.849  ARG 9  HE   polymer 1 1 212 ? ? ? 
PRD_001002 H75  H75  H 0 0 N N N -12.725 8.947  -1.773 -3.646  -0.418 0.603  ARG 9  HH11 polymer 1 1 213 ? ? ? 
PRD_001002 H76  H76  H 0 0 N N N -13.436 7.401  -2.096 -2.019  -0.709 0.906  ARG 9  HH12 polymer 1 1 214 ? ? ? 
PRD_001002 H77  H77  H 0 0 N N N -11.914 9.430  0.312  -1.168  -0.393 3.030  ARG 9  HH21 polymer 1 1 215 ? ? ? 
PRD_001002 H78  H78  H 0 0 N N N -12.007 8.252  1.578  -2.126  0.316  4.215  ARG 9  HH22 polymer 1 1 216 ? ? ? 
PRD_001002 H79  H79  H 0 1 N N N -10.759 0.395  1.866  -10.390 -0.394 4.212  GLY 10 H    polymer 1 1 217 ? ? ? 
PRD_001002 H80  H80  H 0 1 N N N -11.773 -1.687 1.736  -11.613 0.066  1.906  GLY 10 HA2  polymer 1 1 218 ? ? ? 
PRD_001002 H81  H81  H 0 1 N N N -12.829 -1.067 0.422  -9.949  -0.156 1.317  GLY 10 HA3  polymer 1 1 219 ? ? ? 
PRD_001002 H82  H82  H 0 1 N N N -10.400 -0.007 -1.044 -9.467  -2.330 0.769  VAL 11 H    polymer 1 1 220 ? ? ? 
PRD_001002 H83  H83  H 0 1 N N N -9.953  -2.538 -2.476 -10.687 -4.369 2.535  VAL 11 HA   polymer 1 1 221 ? ? ? 
PRD_001002 H84  H84  H 0 1 N N N -8.964  0.272  -3.165 -10.427 -4.570 -0.495 VAL 11 HB   polymer 1 1 222 ? ? ? 
PRD_001002 H85  H85  H 0 0 N N N -8.746  -0.636 -5.459 -11.589 -6.476 1.588  VAL 11 HG11 polymer 1 1 223 ? ? ? 
PRD_001002 H86  H86  H 0 0 N N N -7.704  -1.513 -4.288 -11.633 -6.713 -0.176 VAL 11 HG12 polymer 1 1 224 ? ? ? 
PRD_001002 H87  H87  H 0 0 N N N -9.236  -2.256 -4.858 -10.075 -6.723 0.685  VAL 11 HG13 polymer 1 1 225 ? ? ? 
PRD_001002 H88  H88  H 0 0 N N N -10.870 0.348  -4.746 -12.259 -3.084 0.155  VAL 11 HG21 polymer 1 1 226 ? ? ? 
PRD_001002 H89  H89  H 0 0 N N N -11.458 -1.221 -4.098 -12.937 -4.643 -0.371 VAL 11 HG22 polymer 1 1 227 ? ? ? 
PRD_001002 H90  H90  H 0 0 N N N -11.411 0.228  -3.037 -12.827 -4.260 1.364  VAL 11 HG23 polymer 1 1 228 ? ? ? 
PRD_001002 H91  H91  H 0 1 N N N -8.174  -3.714 -2.390 -8.485  -5.181 -0.276 ABA 12 H    polymer 1 1 229 ? ? ? 
PRD_001002 H92  H92  H 0 1 N N N -6.019  -2.884 -0.566 -6.218  -5.341 1.484  ABA 12 HA   polymer 1 1 230 ? ? ? 
PRD_001002 H93  H93  H 0 1 N N N -6.964  -5.186 -0.496 -7.769  -7.873 0.782  ABA 12 HB3  polymer 1 1 231 ? ? ? 
PRD_001002 H94  H94  H 0 1 N N N -6.398  -5.448 -2.181 -6.129  -7.856 1.472  ABA 12 HB2  polymer 1 1 232 ? ? ? 
PRD_001002 H95  H95  H 0 1 N N N -4.878  -6.482 -0.551 -7.837  -8.158 3.244  ABA 12 HG1  polymer 1 1 233 ? ? ? 
PRD_001002 H96  H96  H 0 1 N N N -4.064  -5.152 -1.443 -6.973  -6.615 3.446  ABA 12 HG3  polymer 1 1 234 ? ? ? 
PRD_001002 H97  H97  H 0 1 N N N -4.630  -4.889 0.242  -8.613  -6.633 2.756  ABA 12 HG2  polymer 1 1 235 ? ? ? 
PRD_001002 H98  H98  H 0 1 N N N -4.627  -1.513 -1.408 -4.515  -4.967 -0.076 ARG 13 H    polymer 1 1 236 ? ? ? 
PRD_001002 H99  H99  H 0 1 N N N -3.804  -1.829 -4.252 -4.621  -6.679 -2.459 ARG 13 HA   polymer 1 1 237 ? ? ? 
PRD_001002 H100 H100 H 0 1 N N N -3.462  0.521  -2.337 -4.576  -3.634 -2.595 ARG 13 HB2  polymer 1 1 238 ? ? ? 
PRD_001002 H101 H101 H 0 1 N N N -2.965  0.473  -4.062 -4.240  -4.711 -3.972 ARG 13 HB3  polymer 1 1 239 ? ? ? 
PRD_001002 H102 H102 H 0 1 N N N -5.811  0.290  -2.996 -6.484  -5.735 -3.718 ARG 13 HG2  polymer 1 1 240 ? ? ? 
PRD_001002 H103 H103 H 0 1 N N N -5.048  1.719  -3.770 -6.819  -4.658 -2.341 ARG 13 HG3  polymer 1 1 241 ? ? ? 
PRD_001002 H104 H104 H 0 1 N N N -5.518  -1.002 -5.066 -6.538  -2.685 -3.815 ARG 13 HD2  polymer 1 1 242 ? ? ? 
PRD_001002 H105 H105 H 0 1 N N N -6.477  0.491  -5.351 -6.203  -3.762 -5.192 ARG 13 HD3  polymer 1 1 243 ? ? ? 
PRD_001002 H106 H106 H 0 1 N N N -3.584  0.252  -6.047 -8.679  -4.511 -4.060 ARG 13 HE   polymer 1 1 244 ? ? ? 
PRD_001002 H107 H107 H 0 0 N N N -6.356  2.185  -8.226 -7.180  -1.863 -5.765 ARG 13 HH11 polymer 1 1 245 ? ? ? 
PRD_001002 H108 H108 H 0 0 N N N -6.795  1.527  -6.685 -8.585  -1.335 -6.520 ARG 13 HH12 polymer 1 1 246 ? ? ? 
PRD_001002 H109 H109 H 0 0 N N N -4.218  1.856  -9.053 -10.578 -2.435 -6.146 ARG 13 HH21 polymer 1 1 247 ? ? ? 
PRD_001002 H110 H110 H 0 0 N N N -3.062  0.953  -8.131 -10.625 -3.763 -5.118 ARG 13 HH22 polymer 1 1 248 ? ? ? 
PRD_001002 H111 H111 H 0 1 N N N -2.083  -3.044 -4.414 -2.721  -3.743 -1.372 CYS 14 H    polymer 1 1 249 ? ? ? 
PRD_001002 H112 H112 H 0 1 N N N 0.043   -2.809 -2.370 -0.290  -5.072 -2.274 CYS 14 HA   polymer 1 1 250 ? ? ? 
PRD_001002 H113 H113 H 0 1 N N N -0.251  -4.770 -4.671 -0.504  -2.426 -0.802 CYS 14 HB2  polymer 1 1 251 ? ? ? 
PRD_001002 H114 H114 H 0 1 N N N 1.013   -4.786 -3.395 0.792   -2.981 -1.887 CYS 14 HB3  polymer 1 1 252 ? ? ? 
PRD_001002 H115 H115 H 0 1 N N N 1.511   -1.431 -2.710 1.670   -4.671 -0.607 VAL 15 H    polymer 1 1 253 ? ? ? 
PRD_001002 H116 H116 H 0 1 N N N 2.373   -0.768 -5.495 0.776   -5.699 2.030  VAL 15 HA   polymer 1 1 254 ? ? ? 
PRD_001002 H117 H117 H 0 1 N N N 2.174   1.194  -3.151 2.986   -6.878 2.094  VAL 15 HB   polymer 1 1 255 ? ? ? 
PRD_001002 H118 H118 H 0 0 N N N 2.519   2.920  -4.886 1.263   -7.497 -0.349 VAL 15 HG11 polymer 1 1 256 ? ? ? 
PRD_001002 H119 H119 H 0 0 N N N 3.888   1.760  -4.788 2.391   -8.626 0.439  VAL 15 HG12 polymer 1 1 257 ? ? ? 
PRD_001002 H120 H120 H 0 0 N N N 2.691   1.627  -6.121 0.949   -8.055 1.312  VAL 15 HG13 polymer 1 1 258 ? ? ? 
PRD_001002 H121 H121 H 0 0 N N N 0.263   2.247  -4.312 4.133   -5.317 0.499  VAL 15 HG21 polymer 1 1 259 ? ? ? 
PRD_001002 H122 H122 H 0 0 N N N 0.268   0.910  -5.512 4.325   -7.027 0.045  VAL 15 HG22 polymer 1 1 260 ? ? ? 
PRD_001002 H123 H123 H 0 0 N N N -0.098  0.567  -3.787 3.159   -6.001 -0.824 VAL 15 HG23 polymer 1 1 261 ? ? ? 
PRD_001002 H124 H124 H 0 1 N N N 4.538   -0.713 -5.722 2.555   -5.113 3.825  ABA 16 H    polymer 1 1 262 ? ? ? 
PRD_001002 H125 H125 H 0 1 N N N 6.135   -1.480 -3.385 3.355   -2.325 3.211  ABA 16 HA   polymer 1 1 263 ? ? ? 
PRD_001002 H126 H126 H 0 1 N N N 7.977   -1.801 -4.980 2.909   -3.754 5.869  ABA 16 HB3  polymer 1 1 264 ? ? ? 
PRD_001002 H127 H127 H 0 1 N N N 6.516   -2.768 -5.376 3.478   -2.075 5.708  ABA 16 HB2  polymer 1 1 265 ? ? ? 
PRD_001002 H128 H128 H 0 1 N N N 7.578   -1.878 -7.399 1.025   -2.154 6.062  ABA 16 HG1  polymer 1 1 266 ? ? ? 
PRD_001002 H129 H129 H 0 1 N N N 5.943   -1.172 -7.163 1.418   -1.497 4.455  ABA 16 HG3  polymer 1 1 267 ? ? ? 
PRD_001002 H130 H130 H 0 1 N N N 7.404   -0.205 -6.768 0.849   -3.176 4.615  ABA 16 HG2  polymer 1 1 268 ? ? ? 
PRD_001002 H131 H131 H 0 1 N N N 6.998   -0.075 -2.172 5.635   -2.152 5.268  ARG 17 H    polymer 1 1 269 ? ? ? 
PRD_001002 H132 H132 H 0 1 N N N 7.759   2.581  -3.291 7.845   -2.990 4.026  ARG 17 HA   polymer 1 1 270 ? ? ? 
PRD_001002 H133 H133 H 0 1 N N N 6.959   1.869  -0.432 6.422   -3.423 1.977  ARG 17 HB2  polymer 1 1 271 ? ? ? 
PRD_001002 H134 H134 H 0 1 N N N 7.398   3.496  -1.055 6.126   -1.671 1.879  ARG 17 HB3  polymer 1 1 272 ? ? ? 
PRD_001002 H135 H135 H 0 1 N N N 4.979   1.851  -1.924 8.516   -1.234 1.620  ARG 17 HG2  polymer 1 1 273 ? ? ? 
PRD_001002 H136 H136 H 0 1 N N N 4.957   3.211  -0.750 8.894   -2.954 1.876  ARG 17 HG3  polymer 1 1 274 ? ? ? 
PRD_001002 H137 H137 H 0 1 N N N 5.888   3.454  -3.647 7.508   -3.499 -0.157 ARG 17 HD2  polymer 1 1 275 ? ? ? 
PRD_001002 H138 H138 H 0 1 N N N 4.220   3.814  -3.086 7.315   -1.752 -0.441 ARG 17 HD3  polymer 1 1 276 ? ? ? 
PRD_001002 H139 H139 H 0 1 N N N 6.177   5.299  -1.577 10.066  -2.273 -0.193 ARG 17 HE   polymer 1 1 277 ? ? ? 
PRD_001002 H140 H140 H 0 0 N N N 4.847   6.944  -5.013 7.401   -3.179 -2.253 ARG 17 HH11 polymer 1 1 278 ? ? ? 
PRD_001002 H141 H141 H 0 0 N N N 4.764   5.227  -4.804 8.291   -3.192 -3.678 ARG 17 HH12 polymer 1 1 279 ? ? ? 
PRD_001002 H142 H142 H 0 0 N N N 5.621   8.279  -3.322 10.569  -2.813 -3.616 ARG 17 HH21 polymer 1 1 280 ? ? ? 
PRD_001002 H143 H143 H 0 0 N N N 6.129   7.583  -1.820 11.332  -2.541 -2.144 ARG 17 HH22 polymer 1 1 281 ? ? ? 
PRD_001002 H144 H144 H 0 1 N N N 9.799   2.318  -3.745 9.295   -0.996 3.231  ARG 18 H    polymer 1 1 282 ? ? ? 
PRD_001002 H145 H145 H 0 1 N N N 12.034  1.962  -3.602 8.133   1.533  4.221  ARG 18 HA   polymer 1 1 283 ? ? ? 
PRD_001002 H146 H146 H 0 1 N N N 11.832  3.739  -1.929 10.780  0.301  5.106  ARG 18 HB2  polymer 1 1 284 ? ? ? 
PRD_001002 H147 H147 H 0 1 N N N 11.554  2.517  -0.642 10.272  1.969  5.463  ARG 18 HB3  polymer 1 1 285 ? ? ? 
PRD_001002 H148 H148 H 0 1 N N N 13.866  3.502  -0.686 8.264   1.106  6.635  ARG 18 HG2  polymer 1 1 286 ? ? ? 
PRD_001002 H149 H149 H 0 1 N N N 13.811  1.711  -0.812 8.773   -0.562 6.279  ARG 18 HG3  polymer 1 1 287 ? ? ? 
PRD_001002 H150 H150 H 0 1 N N N 15.465  2.677  -2.354 10.868  -0.196 7.553  ARG 18 HD2  polymer 1 1 288 ? ? ? 
PRD_001002 H151 H151 H 0 1 N N N 14.136  1.854  -3.238 10.359  1.472  7.910  ARG 18 HD3  polymer 1 1 289 ? ? ? 
PRD_001002 H152 H152 H 0 1 N N N 13.769  4.729  -2.907 8.315   -0.282 8.758  ARG 18 HE   polymer 1 1 290 ? ? ? 
PRD_001002 H153 H153 H 0 0 N N N 15.033  3.160  -6.394 11.618  0.569  9.488  ARG 18 HH11 polymer 1 1 291 ? ? ? 
PRD_001002 H154 H154 H 0 0 N N N 15.022  2.169  -4.973 11.529  0.192  11.122 ARG 18 HH12 polymer 1 1 292 ? ? ? 
PRD_001002 H155 H155 H 0 0 N N N 14.376  5.359  -6.262 8.209   -0.802 11.035 ARG 18 HH21 polymer 1 1 293 ? ? ? 
PRD_001002 H156 H156 H 0 0 N N N 13.869  6.027  -4.746 9.557   -0.601 12.018 ARG 18 HH22 polymer 1 1 294 ? ? ? 
# 
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_001002 N1  C1   SING N N 1   
PRD_001002 N1  H1   SING N N 2   
PRD_001002 C1  C2   SING N N 3   
PRD_001002 C1  H2   SING N N 4   
PRD_001002 C1  H3   SING N N 5   
PRD_001002 C2  O1   DOUB N N 6   
PRD_001002 N2  C3   SING N N 7   
PRD_001002 N2  H4   SING N N 8   
PRD_001002 C3  C4   SING N N 9   
PRD_001002 C3  C5   SING N N 10  
PRD_001002 C3  H5   SING N N 11  
PRD_001002 C4  O2   DOUB N N 12  
PRD_001002 C5  C6   SING N N 13  
PRD_001002 C5  C7   SING N N 14  
PRD_001002 C5  H6   SING N N 15  
PRD_001002 C6  H7   SING N N 16  
PRD_001002 C6  H8   SING N N 17  
PRD_001002 C6  H9   SING N N 18  
PRD_001002 C7  H10  SING N N 19  
PRD_001002 C7  H11  SING N N 20  
PRD_001002 C7  H12  SING N N 21  
PRD_001002 N3  C8   SING N N 22  
PRD_001002 N3  H13  SING N N 23  
PRD_001002 C8  C9   SING N N 24  
PRD_001002 C8  C10  SING N N 25  
PRD_001002 C8  H14  SING N N 26  
PRD_001002 C9  O3   DOUB N N 27  
PRD_001002 C10 C11  SING N N 28  
PRD_001002 C10 H15  SING N N 29  
PRD_001002 C10 H16  SING N N 30  
PRD_001002 C11 H17  SING N N 31  
PRD_001002 C11 H18  SING N N 32  
PRD_001002 C11 H19  SING N N 33  
PRD_001002 N4  C12  SING N N 34  
PRD_001002 N4  H20  SING N N 35  
PRD_001002 C12 C13  SING N N 36  
PRD_001002 C12 C14  SING N N 37  
PRD_001002 C12 H21  SING N N 38  
PRD_001002 C13 O4   DOUB N N 39  
PRD_001002 C14 C15  SING N N 40  
PRD_001002 C14 H22  SING N N 41  
PRD_001002 C14 H23  SING N N 42  
PRD_001002 C15 C16  SING N N 43  
PRD_001002 C15 H24  SING N N 44  
PRD_001002 C15 H25  SING N N 45  
PRD_001002 C16 N5   SING N N 46  
PRD_001002 C16 H26  SING N N 47  
PRD_001002 C16 H27  SING N N 48  
PRD_001002 N5  C17  SING N N 49  
PRD_001002 N5  H28  SING N N 50  
PRD_001002 C17 N6   SING N N 51  
PRD_001002 C17 N7   DOUB N N 52  
PRD_001002 N6  H29  SING N N 53  
PRD_001002 N6  H30  SING N N 54  
PRD_001002 N7  H31  SING N N 55  
PRD_001002 N7  H32  SING N N 56  
PRD_001002 N8  C18  SING N N 57  
PRD_001002 N8  H33  SING N N 58  
PRD_001002 C18 C19  SING N N 59  
PRD_001002 C18 C20  SING N N 60  
PRD_001002 C18 H34  SING N N 61  
PRD_001002 C19 O5   DOUB N N 62  
PRD_001002 C20 S1   SING N N 63  
PRD_001002 C20 H35  SING N N 64  
PRD_001002 C20 H36  SING N N 65  
PRD_001002 N9  C21  SING N N 66  
PRD_001002 N9  H37  SING N N 67  
PRD_001002 C21 C22  SING N N 68  
PRD_001002 C21 C23  SING N N 69  
PRD_001002 C21 H38  SING N N 70  
PRD_001002 C22 O6   DOUB N N 71  
PRD_001002 C23 C24  SING N N 72  
PRD_001002 C23 C25  SING N N 73  
PRD_001002 C23 H39  SING N N 74  
PRD_001002 C24 H40  SING N N 75  
PRD_001002 C24 H41  SING N N 76  
PRD_001002 C24 H42  SING N N 77  
PRD_001002 C25 H43  SING N N 78  
PRD_001002 C25 H44  SING N N 79  
PRD_001002 C25 H45  SING N N 80  
PRD_001002 N10 C26  SING N N 81  
PRD_001002 N10 H46  SING N N 82  
PRD_001002 C26 C27  SING N N 83  
PRD_001002 C26 C28  SING N N 84  
PRD_001002 C26 H47  SING N N 85  
PRD_001002 C27 O7   DOUB N N 86  
PRD_001002 C28 C29  SING N N 87  
PRD_001002 C28 H48  SING N N 88  
PRD_001002 C28 H49  SING N N 89  
PRD_001002 C29 H50  SING N N 90  
PRD_001002 C29 H51  SING N N 91  
PRD_001002 C29 H52  SING N N 92  
PRD_001002 N11 C30  SING N N 93  
PRD_001002 N11 H53  SING N N 94  
PRD_001002 C30 C31  SING N N 95  
PRD_001002 C30 C32  SING N N 96  
PRD_001002 C30 H54  SING N N 97  
PRD_001002 C31 O8   DOUB N N 98  
PRD_001002 C32 C33  SING N N 99  
PRD_001002 C32 H55  SING N N 100 
PRD_001002 C32 H56  SING N N 101 
PRD_001002 C33 C34  SING N N 102 
PRD_001002 C33 H57  SING N N 103 
PRD_001002 C33 H58  SING N N 104 
PRD_001002 C34 N12  SING N N 105 
PRD_001002 C34 H59  SING N N 106 
PRD_001002 C34 H60  SING N N 107 
PRD_001002 N12 C35  SING N N 108 
PRD_001002 N12 H61  SING N N 109 
PRD_001002 C35 N13  SING N N 110 
PRD_001002 C35 N14  DOUB N N 111 
PRD_001002 N13 H62  SING N N 112 
PRD_001002 N13 H63  SING N N 113 
PRD_001002 N14 H64  SING N N 114 
PRD_001002 N14 H65  SING N N 115 
PRD_001002 N15 C36  SING N N 116 
PRD_001002 N15 H66  SING N N 117 
PRD_001002 C36 C37  SING N N 118 
PRD_001002 C36 C38  SING N N 119 
PRD_001002 C36 H67  SING N N 120 
PRD_001002 C37 O9   DOUB N N 121 
PRD_001002 C38 C39  SING N N 122 
PRD_001002 C38 H68  SING N N 123 
PRD_001002 C38 H69  SING N N 124 
PRD_001002 C39 C40  SING N N 125 
PRD_001002 C39 H70  SING N N 126 
PRD_001002 C39 H71  SING N N 127 
PRD_001002 C40 N16  SING N N 128 
PRD_001002 C40 H72  SING N N 129 
PRD_001002 C40 H73  SING N N 130 
PRD_001002 N16 C41  SING N N 131 
PRD_001002 N16 H74  SING N N 132 
PRD_001002 C41 N17  SING N N 133 
PRD_001002 C41 N18  DOUB N N 134 
PRD_001002 N17 H75  SING N N 135 
PRD_001002 N17 H76  SING N N 136 
PRD_001002 N18 H77  SING N N 137 
PRD_001002 N18 H78  SING N N 138 
PRD_001002 N19 C42  SING N N 139 
PRD_001002 N19 H79  SING N N 140 
PRD_001002 C42 C43  SING N N 141 
PRD_001002 C42 H80  SING N N 142 
PRD_001002 C42 H81  SING N N 143 
PRD_001002 C43 O10  DOUB N N 144 
PRD_001002 N20 C44  SING N N 145 
PRD_001002 N20 H82  SING N N 146 
PRD_001002 C44 C45  SING N N 147 
PRD_001002 C44 C46  SING N N 148 
PRD_001002 C44 H83  SING N N 149 
PRD_001002 C45 O11  DOUB N N 150 
PRD_001002 C46 C47  SING N N 151 
PRD_001002 C46 C48  SING N N 152 
PRD_001002 C46 H84  SING N N 153 
PRD_001002 C47 H85  SING N N 154 
PRD_001002 C47 H86  SING N N 155 
PRD_001002 C47 H87  SING N N 156 
PRD_001002 C48 H88  SING N N 157 
PRD_001002 C48 H89  SING N N 158 
PRD_001002 C48 H90  SING N N 159 
PRD_001002 N21 C49  SING N N 160 
PRD_001002 N21 H91  SING N N 161 
PRD_001002 C49 C50  SING N N 162 
PRD_001002 C49 C51  SING N N 163 
PRD_001002 C49 H92  SING N N 164 
PRD_001002 C50 O12  DOUB N N 165 
PRD_001002 C51 C52  SING N N 166 
PRD_001002 C51 H93  SING N N 167 
PRD_001002 C51 H94  SING N N 168 
PRD_001002 C52 H95  SING N N 169 
PRD_001002 C52 H96  SING N N 170 
PRD_001002 C52 H97  SING N N 171 
PRD_001002 N22 C53  SING N N 172 
PRD_001002 N22 H98  SING N N 173 
PRD_001002 C53 C54  SING N N 174 
PRD_001002 C53 C55  SING N N 175 
PRD_001002 C53 H99  SING N N 176 
PRD_001002 C54 O13  DOUB N N 177 
PRD_001002 C55 C56  SING N N 178 
PRD_001002 C55 H100 SING N N 179 
PRD_001002 C55 H101 SING N N 180 
PRD_001002 C56 C57  SING N N 181 
PRD_001002 C56 H102 SING N N 182 
PRD_001002 C56 H103 SING N N 183 
PRD_001002 C57 N23  SING N N 184 
PRD_001002 C57 H104 SING N N 185 
PRD_001002 C57 H105 SING N N 186 
PRD_001002 N23 C58  SING N N 187 
PRD_001002 N23 H106 SING N N 188 
PRD_001002 C58 N24  SING N N 189 
PRD_001002 C58 N25  DOUB N N 190 
PRD_001002 N24 H107 SING N N 191 
PRD_001002 N24 H108 SING N N 192 
PRD_001002 N25 H109 SING N N 193 
PRD_001002 N25 H110 SING N N 194 
PRD_001002 N26 C59  SING N N 195 
PRD_001002 N26 H111 SING N N 196 
PRD_001002 C59 C60  SING N N 197 
PRD_001002 C59 C61  SING N N 198 
PRD_001002 C59 H112 SING N N 199 
PRD_001002 C60 O14  DOUB N N 200 
PRD_001002 C61 S2   SING N N 201 
PRD_001002 C61 H113 SING N N 202 
PRD_001002 C61 H114 SING N N 203 
PRD_001002 N27 C62  SING N N 204 
PRD_001002 N27 H115 SING N N 205 
PRD_001002 C62 C63  SING N N 206 
PRD_001002 C62 C64  SING N N 207 
PRD_001002 C62 H116 SING N N 208 
PRD_001002 C63 O15  DOUB N N 209 
PRD_001002 C64 C65  SING N N 210 
PRD_001002 C64 C66  SING N N 211 
PRD_001002 C64 H117 SING N N 212 
PRD_001002 C65 H118 SING N N 213 
PRD_001002 C65 H119 SING N N 214 
PRD_001002 C65 H120 SING N N 215 
PRD_001002 C66 H121 SING N N 216 
PRD_001002 C66 H122 SING N N 217 
PRD_001002 C66 H123 SING N N 218 
PRD_001002 N28 C67  SING N N 219 
PRD_001002 N28 H124 SING N N 220 
PRD_001002 C67 C68  SING N N 221 
PRD_001002 C67 C69  SING N N 222 
PRD_001002 C67 H125 SING N N 223 
PRD_001002 C68 O16  DOUB N N 224 
PRD_001002 C69 C70  SING N N 225 
PRD_001002 C69 H126 SING N N 226 
PRD_001002 C69 H127 SING N N 227 
PRD_001002 C70 H128 SING N N 228 
PRD_001002 C70 H129 SING N N 229 
PRD_001002 C70 H130 SING N N 230 
PRD_001002 N29 C71  SING N N 231 
PRD_001002 N29 H131 SING N N 232 
PRD_001002 C71 C72  SING N N 233 
PRD_001002 C71 C73  SING N N 234 
PRD_001002 C71 H132 SING N N 235 
PRD_001002 C72 O17  DOUB N N 236 
PRD_001002 C73 C74  SING N N 237 
PRD_001002 C73 H133 SING N N 238 
PRD_001002 C73 H134 SING N N 239 
PRD_001002 C74 C75  SING N N 240 
PRD_001002 C74 H135 SING N N 241 
PRD_001002 C74 H136 SING N N 242 
PRD_001002 C75 N30  SING N N 243 
PRD_001002 C75 H137 SING N N 244 
PRD_001002 C75 H138 SING N N 245 
PRD_001002 N30 C76  SING N N 246 
PRD_001002 N30 H139 SING N N 247 
PRD_001002 C76 N31  SING N N 248 
PRD_001002 C76 N32  DOUB N N 249 
PRD_001002 N31 H140 SING N N 250 
PRD_001002 N31 H141 SING N N 251 
PRD_001002 N32 H142 SING N N 252 
PRD_001002 N32 H143 SING N N 253 
PRD_001002 N33 C77  SING N N 254 
PRD_001002 N33 H144 SING N N 255 
PRD_001002 C77 C78  SING N N 256 
PRD_001002 C77 C79  SING N N 257 
PRD_001002 C77 H145 SING N N 258 
PRD_001002 C78 O18  DOUB N N 259 
PRD_001002 C79 C80  SING N N 260 
PRD_001002 C79 H146 SING N N 261 
PRD_001002 C79 H147 SING N N 262 
PRD_001002 C80 C81  SING N N 263 
PRD_001002 C80 H148 SING N N 264 
PRD_001002 C80 H149 SING N N 265 
PRD_001002 C81 N34  SING N N 266 
PRD_001002 C81 H150 SING N N 267 
PRD_001002 C81 H151 SING N N 268 
PRD_001002 N34 C82  SING N N 269 
PRD_001002 N34 H152 SING N N 270 
PRD_001002 C82 N35  SING N N 271 
PRD_001002 C82 N36  DOUB N N 272 
PRD_001002 N35 H153 SING N N 273 
PRD_001002 N35 H154 SING N N 274 
PRD_001002 N36 H155 SING N N 275 
PRD_001002 N36 H156 SING N N 276 
PRD_001002 N1  C78  SING N N 277 
PRD_001002 C2  N2   SING N N 278 
PRD_001002 C4  N3   SING N N 279 
PRD_001002 C9  N4   SING N N 280 
PRD_001002 C13 N8   SING N N 281 
PRD_001002 C19 N9   SING N N 282 
PRD_001002 S1  S2   SING N N 283 
PRD_001002 C22 N10  SING N N 284 
PRD_001002 C27 N11  SING N N 285 
PRD_001002 C31 N15  SING N N 286 
PRD_001002 C37 N19  SING N N 287 
PRD_001002 C43 N20  SING N N 288 
PRD_001002 C45 N21  SING N N 289 
PRD_001002 C50 N22  SING N N 290 
PRD_001002 C54 N26  SING N N 291 
PRD_001002 C60 N27  SING N N 292 
PRD_001002 C63 N28  SING N N 293 
PRD_001002 C68 N29  SING N N 294 
PRD_001002 C72 N33  SING N N 295 
# 
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_001002 InChI            InChI                1.03  
"InChI=1S/C82H150N36O18S2/c1-13-43-63(123)111-51(27-21-33-99-81(91)92)69(129)113-53-37-137-138-38-54(72(132)118-60(42(11)12)76(136)106-46(16-4)66(126)109-49(25-19-31-97-79(87)88)67(127)107-47(23-17-29-95-77(83)84)61(121)101-35-55(119)115-57(39(5)6)73(133)103-43)114-70(130)52(28-22-34-100-82(93)94)112-64(124)44(14-2)104-74(134)58(40(7)8)116-56(120)36-102-62(122)48(24-18-30-96-78(85)86)108-68(128)50(26-20-32-98-80(89)90)110-65(125)45(15-3)105-75(135)59(41(9)10)117-71(53)131/h39-54,57-60H,13-38H2,1-12H3,(H,101,121)(H,102,122)(H,103,133)(H,104,134)(H,105,135)(H,106,136)(H,107,127)(H,108,128)(H,109,126)(H,110,125)(H,111,123)(H,112,124)(H,113,129)(H,114,130)(H,115,119)(H,116,120)(H,117,131)(H,118,132)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)/p+6/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1" 
PRD_001002 InChIKey         InChI                1.03  FUDUKWPUAGAXKS-SOXCGREGSA-T 
PRD_001002 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C" 
PRD_001002 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC(=O)[CH]2CSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](C(C)C)C(=O)N[CH](CC)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C" 
PRD_001002 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H]1C(=O)N[C@H](C(=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)NCC(=O)N[C@H](C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N" 
PRD_001002 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001002 
_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        "[azanyl-[3-[(1R,4S,7S,10S,16S,19S,22S,25S,28R,31S,34S,37S,43S,46S,49S,52S)-4,16,19,31,43-pentakis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-7,22,34,49-tetraethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecakis(oxidanylidene)-10,25,37,52-tetra(propan-2-yl)-56,57-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecazabicyclo[26.26.4]octapentacontan-46-yl]propylamino]methylidene]azanium" 
# 
