data_PRDCC_002510
# 
_chem_comp.id                                    PRD_002510 
_chem_comp.name                                  "Minihepcidin PR73" 
_chem_comp.formula                               "C86 H136 N21 O15 S" 
_chem_comp.formula_weight                        1736.197 
_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_002510 N1   N1   N 0 1 N N N 114.745 114.472 124.523 -18.259 -0.315  6.387  SQ6 1  N    polymer 1 1 1   ? ? ? 
PRD_002510 C1   C1   C 0 1 N N N 115.021 113.244 123.781 -16.864 -0.023  6.028  SQ6 1  CA   polymer 1 1 2   ? ? ? 
PRD_002510 C2   C2   C 0 1 N N N 115.032 111.997 124.663 -16.676 -0.219  4.546  SQ6 1  C    polymer 1 1 3   ? ? ? 
PRD_002510 O1   O1   O 0 1 N N N 114.337 111.023 124.313 -17.611 -0.568  3.856  SQ6 1  O    polymer 1 1 4   ? ? ? 
PRD_002510 C3   C3   C 0 1 N N N 114.886 115.659 123.682 -18.480 -0.134  7.828  SQ6 1  C1   polymer 1 1 5   ? ? ? 
PRD_002510 C4   C4   C 0 1 N N N 116.271 115.713 123.042 -19.918 -0.441  8.158  SQ6 1  C2   polymer 1 1 6   ? ? ? 
PRD_002510 O2   O2   O 0 1 N N N 116.329 115.602 121.802 -20.681 -0.776  7.282  SQ6 1  O3   polymer 1 1 7   ? ? ? 
PRD_002510 O3   O3   O 0 1 N N N 117.246 115.863 123.806 -20.353 -0.342  9.424  SQ6 1  O4   polymer 1 1 8   ? ? ? 
PRD_002510 N2   N2   N 0 1 N N N 115.778 112.034 125.764 -15.468 -0.008  3.987  THR 2  N    polymer 1 1 9   ? ? ? 
PRD_002510 C5   C5   C 0 1 N N S 115.963 110.878 126.638 -15.285 -0.199  2.546  THR 2  CA   polymer 1 1 10  ? ? ? 
PRD_002510 C6   C6   C 0 1 N N N 114.650 110.209 127.032 -13.838 -0.509  2.260  THR 2  C    polymer 1 1 11  ? ? ? 
PRD_002510 O4   O4   O 0 1 N N N 113.895 110.730 127.852 -13.010 -0.403  3.140  THR 2  O    polymer 1 1 12  ? ? ? 
PRD_002510 C7   C7   C 0 1 N N R 116.713 111.269 127.925 -15.688 1.079   1.807  THR 2  CB   polymer 1 1 13  ? ? ? 
PRD_002510 O5   O5   O 0 1 N N N 116.063 112.390 128.537 -14.930 2.181   2.312  THR 2  OG1  polymer 1 1 14  ? ? ? 
PRD_002510 C8   C8   C 0 1 N N N 118.154 111.636 127.609 -17.179 1.344   2.023  THR 2  CG2  polymer 1 1 15  ? ? ? 
PRD_002510 N3   N3   N 0 1 N N N 114.388 109.052 126.433 -13.464 -0.904  1.027  HIS 3  N    polymer 1 1 16  ? ? ? 
PRD_002510 C9   C9   C 0 1 N N S 113.212 108.259 126.765 -12.074 -1.289  0.771  HIS 3  CA   polymer 1 1 17  ? ? ? 
PRD_002510 C10  C10  C 0 1 N N N 113.308 107.781 128.207 -11.759 -1.093  -0.689 HIS 3  C    polymer 1 1 18  ? ? ? 
PRD_002510 O6   O6   O 0 1 N N N 112.527 108.199 129.062 -12.611 -0.672  -1.443 HIS 3  O    polymer 1 1 19  ? ? ? 
PRD_002510 C11  C11  C 0 1 N N N 113.077 107.074 125.811 -11.876 -2.760  1.142  HIS 3  CB   polymer 1 1 20  ? ? ? 
PRD_002510 C12  C12  C 0 1 Y N N 113.555 107.362 124.422 -12.072 -2.934  2.626  HIS 3  CG   polymer 1 1 21  ? ? ? 
PRD_002510 N4   N4   N 1 1 Y N N 114.852 107.133 124.018 -13.210 -3.300  3.234  HIS 3  ND1  polymer 1 1 22  ? ? ? 
PRD_002510 C13  C13  C 0 1 Y N N 112.907 107.858 123.341 -11.132 -2.756  3.575  HIS 3  CD2  polymer 1 1 23  ? ? ? 
PRD_002510 C14  C14  C 0 1 Y N N 114.984 107.477 122.750 -13.013 -3.350  4.523  HIS 3  CE1  polymer 1 1 24  ? ? ? 
PRD_002510 N5   N5   N 0 1 Y N N 113.819 107.920 122.315 -11.730 -3.017  4.778  HIS 3  NE2  polymer 1 1 25  ? ? ? 
PRD_002510 C15  C15  C 0 1 N N N 115.200 107.758 130.570 -9.094  -2.110  -2.976 2GX 4  C    polymer 1 1 26  ? ? ? 
PRD_002510 N6   N6   N 0 1 N N N 114.269 106.902 128.472 -10.530 -1.385  -1.159 2GX 4  N    polymer 1 1 27  ? ? ? 
PRD_002510 O7   O7   O 0 1 N N N 116.207 108.293 130.069 -8.086  -2.156  -2.304 2GX 4  O    polymer 1 1 28  ? ? ? 
PRD_002510 C16  C16  C 0 1 N N S 114.604 106.529 129.873 -10.223 -1.194  -2.579 2GX 4  CA   polymer 1 1 29  ? ? ? 
PRD_002510 C17  C17  C 0 1 N N N 115.537 105.320 129.964 -9.810  0.259   -2.820 2GX 4  CB   polymer 1 1 30  ? ? ? 
PRD_002510 C18  C18  C 0 1 Y N N 116.194 105.133 131.328 -9.358  0.422   -4.249 2GX 4  CG   polymer 1 1 31  ? ? ? 
PRD_002510 C19  C19  C 0 1 Y N N 117.393 104.806 133.823 -8.529  0.720   -6.869 2GX 4  CZ   polymer 1 1 32  ? ? ? 
PRD_002510 C20  C20  C 0 1 Y N N 118.368 104.791 126.746 -13.141 2.830   -2.081 2GX 4  CAE  polymer 1 1 33  ? ? ? 
PRD_002510 C21  C21  C 0 1 Y N N 118.103 106.052 127.223 -11.974 2.985   -1.357 2GX 4  CAH  polymer 1 1 34  ? ? ? 
PRD_002510 C22  C22  C 0 1 Y N N 117.731 103.705 127.294 -13.231 1.842   -3.044 2GX 4  CAI  polymer 1 1 35  ? ? ? 
PRD_002510 C23  C23  C 0 1 Y N N 117.198 106.231 128.256 -10.896 2.153   -1.596 2GX 4  CAL  polymer 1 1 36  ? ? ? 
PRD_002510 C24  C24  C 0 1 Y N N 116.824 103.878 128.327 -12.153 1.010   -3.283 2GX 4  CAM  polymer 1 1 37  ? ? ? 
PRD_002510 C25  C25  C 0 1 Y N N 116.535 105.146 128.821 -10.986 1.166   -2.559 2GX 4  CAO  polymer 1 1 38  ? ? ? 
PRD_002510 C26  C26  C 0 1 Y N N 115.440 105.189 132.496 -10.195 0.053   -5.285 2GX 4  CD1  polymer 1 1 39  ? ? ? 
PRD_002510 C27  C27  C 0 1 Y N N 117.563 104.916 131.438 -8.109  0.946   -4.523 2GX 4  CD2  polymer 1 1 40  ? ? ? 
PRD_002510 C28  C28  C 0 1 Y N N 116.038 105.026 133.735 -9.781  0.201   -6.595 2GX 4  CE1  polymer 1 1 41  ? ? ? 
PRD_002510 C29  C29  C 0 1 Y N N 118.156 104.751 132.680 -7.694  1.096   -5.833 2GX 4  CE2  polymer 1 1 42  ? ? ? 
PRD_002510 C30  C30  C 0 1 N N N 115.903 110.573 134.380 -6.110  -3.019  -3.557 EOE 5  C    polymer 1 1 43  ? ? ? 
PRD_002510 C31  C31  C 0 1 N N N 115.438 109.260 133.773 -6.890  -3.189  -4.836 EOE 5  CA   polymer 1 1 44  ? ? ? 
PRD_002510 C32  C32  C 0 1 N N S 115.041 109.453 132.310 -8.224  -3.873  -4.532 EOE 5  CB   polymer 1 1 45  ? ? ? 
PRD_002510 C33  C33  C 0 1 N N N 113.785 110.304 132.118 -8.787  -4.520  -5.815 EOE 5  C05  polymer 1 1 46  ? ? ? 
PRD_002510 C34  C34  C 0 1 N N N 112.635 109.312 132.271 -10.311 -4.253  -5.699 EOE 5  C06  polymer 1 1 47  ? ? ? 
PRD_002510 C35  C35  C 0 1 N N N 113.323 107.950 132.334 -10.332 -2.857  -5.029 EOE 5  C07  polymer 1 1 48  ? ? ? 
PRD_002510 N7   N7   N 0 1 N N N 114.608 108.197 131.675 -9.206  -2.877  -4.079 EOE 5  N    polymer 1 1 49  ? ? ? 
PRD_002510 O8   O8   O 0 1 N N N 117.115 110.651 134.660 -6.440  -3.625  -2.560 EOE 5  O    polymer 1 1 50  ? ? ? 
PRD_002510 N8   N8   N 0 1 N N N 114.957 111.079 135.163 -5.045  -2.193  -3.523 ARG 6  N    polymer 1 1 51  ? ? ? 
PRD_002510 C36  C36  C 0 1 N N S 115.258 111.996 136.253 -4.287  -2.028  -2.280 ARG 6  CA   polymer 1 1 52  ? ? ? 
PRD_002510 C37  C37  C 0 1 N N N 115.744 111.256 137.501 -3.595  -0.689  -2.288 ARG 6  C    polymer 1 1 53  ? ? ? 
PRD_002510 O9   O9   O 0 1 N N N 115.861 110.031 137.495 -3.723  0.054   -3.238 ARG 6  O    polymer 1 1 54  ? ? ? 
PRD_002510 C38  C38  C 0 1 N N N 114.018 112.843 136.544 -3.243  -3.141  -2.168 ARG 6  CB   polymer 1 1 55  ? ? ? 
PRD_002510 C39  C39  C 0 1 N N N 114.074 114.211 135.871 -3.949  -4.491  -2.034 ARG 6  CG   polymer 1 1 56  ? ? ? 
PRD_002510 C40  C40  C 0 1 N N N 114.514 115.301 136.823 -2.905  -5.604  -1.922 ARG 6  CD   polymer 1 1 57  ? ? ? 
PRD_002510 N9   N9   N 0 1 N N N 113.487 115.537 137.828 -3.581  -6.897  -1.794 ARG 6  NE   polymer 1 1 58  ? ? ? 
PRD_002510 C41  C41  C 0 1 N N N 113.575 115.177 139.099 -2.846  -8.045  -1.679 ARG 6  CZ   polymer 1 1 59  ? ? ? 
PRD_002510 N10  N10  N 0 1 N N N 114.647 114.560 139.571 -1.516  -7.987  -1.683 ARG 6  NH1  polymer 1 1 60  ? ? ? 
PRD_002510 N11  N11  N 1 1 N N N 112.558 115.434 139.914 -3.461  -9.221  -1.563 ARG 6  NH2  polymer 1 1 61  ? ? ? 
PRD_002510 N12  N12  N 0 1 N N N 116.024 112.001 138.571 -2.835  -0.317  -1.239 CYS 7  N    polymer 1 1 62  ? ? ? 
PRD_002510 C42  C42  C 0 1 N N R 116.692 111.427 139.735 -2.162  0.984   -1.247 CYS 7  CA   polymer 1 1 63  ? ? ? 
PRD_002510 C43  C43  C 0 1 N N N 116.397 112.211 141.008 -0.953  0.930   -0.348 CYS 7  C    polymer 1 1 64  ? ? ? 
PRD_002510 O10  O10  O 0 1 N N N 115.367 111.985 141.650 -0.680  -0.094  0.240  CYS 7  O    polymer 1 1 65  ? ? ? 
PRD_002510 C44  C44  C 0 1 N N N 118.201 111.367 139.492 -3.126  2.059   -0.741 CYS 7  CB   polymer 1 1 66  ? ? ? 
PRD_002510 S1   S1   S 0 1 N N N 118.883 112.883 138.785 -4.582  2.124   -1.822 CYS 7  SG   polymer 1 1 67  ? ? ? 
PRD_002510 N13  N13  N 0 1 N N N 117.294 113.116 141.391 -0.176  2.021   -0.199 ARG 8  N    polymer 1 1 68  ? ? ? 
PRD_002510 C45  C45  C 0 1 N N S 117.083 113.952 142.571 0.999   1.969   0.674  ARG 8  CA   polymer 1 1 69  ? ? ? 
PRD_002510 C46  C46  C 0 1 N N N 115.805 114.763 142.405 1.327   3.357   1.159  ARG 8  C    polymer 1 1 70  ? ? ? 
PRD_002510 O11  O11  O 0 1 N N N 115.750 115.691 141.597 0.646   4.298   0.810  ARG 8  O    polymer 1 1 71  ? ? ? 
PRD_002510 C47  C47  C 0 1 N N N 118.279 114.874 142.808 2.190   1.407   -0.106 ARG 8  CB   polymer 1 1 72  ? ? ? 
PRD_002510 C48  C48  C 0 1 N N N 119.457 114.194 143.485 1.907   -0.046  -0.491 ARG 8  CG   polymer 1 1 73  ? ? ? 
PRD_002510 C49  C49  C 0 1 N N N 120.734 115.004 143.318 3.097   -0.608  -1.271 ARG 8  CD   polymer 1 1 74  ? ? ? 
PRD_002510 N14  N14  N 0 1 N N N 121.886 114.164 143.006 2.827   -2.000  -1.641 ARG 8  NE   polymer 1 1 75  ? ? ? 
PRD_002510 C50  C50  C 0 1 N N N 122.066 113.525 141.857 3.755   -2.713  -2.348 ARG 8  CZ   polymer 1 1 76  ? ? ? 
PRD_002510 N15  N15  N 0 1 N N N 121.190 113.613 140.869 4.906   -2.141  -2.701 ARG 8  NH1  polymer 1 1 77  ? ? ? 
PRD_002510 N16  N16  N 1 1 N N N 123.157 112.782 141.693 3.509   -3.978  -2.684 ARG 8  NH2  polymer 1 1 78  ? ? ? 
PRD_002510 N17  N17  N 0 1 N N N 114.778 114.407 143.170 2.376   3.554   1.981  3FB 9  N    polymer 1 1 79  ? ? ? 
PRD_002510 C51  C51  C 0 1 N N S 113.395 114.908 142.885 2.695   4.904   2.453  3FB 9  CA   polymer 1 1 80  ? ? ? 
PRD_002510 C52  C52  C 0 1 N N N 112.388 113.921 143.497 1.854   5.223   3.691  3FB 9  CB   polymer 1 1 81  ? ? ? 
PRD_002510 C53  C53  C 0 1 Y N N 112.620 112.507 143.017 0.396   5.267   3.310  3FB 9  CG   polymer 1 1 82  ? ? ? 
PRD_002510 C54  C54  C 0 1 Y N N 113.228 111.570 143.837 -0.369  4.118   3.371  3FB 9  CD1  polymer 1 1 83  ? ? ? 
PRD_002510 C55  C55  C 0 1 Y N N 113.444 110.274 143.396 -1.706  4.158   3.021  3FB 9  CE1  polymer 1 1 84  ? ? ? 
PRD_002510 C56  C56  C 0 1 Y N N 113.061 109.902 142.128 -2.278  5.348   2.611  3FB 9  CH   polymer 1 1 85  ? ? ? 
PRD_002510 C57  C57  C 0 1 Y N N 112.463 110.823 141.300 -1.512  6.498   2.551  3FB 9  CE2  polymer 1 1 86  ? ? ? 
PRD_002510 C58  C58  C 0 1 Y N N 112.243 112.118 141.742 -0.177  6.458   2.904  3FB 9  CD2  polymer 1 1 87  ? ? ? 
PRD_002510 C59  C59  C 0 1 N N N 113.081 116.329 143.379 4.180   4.982   2.812  3FB 9  CCC  polymer 1 1 88  ? ? ? 
PRD_002510 C60  C60  C 0 1 N N N 111.663 116.807 143.111 5.008   4.788   1.568  3FB 9  C    polymer 1 1 89  ? ? ? 
PRD_002510 O12  O12  O 0 1 N N N 111.522 117.705 142.257 4.464   4.607   0.500  3FB 9  O    polymer 1 1 90  ? ? ? 
PRD_002510 C61  C61  C 0 1 N N N 107.688 121.765 142.671 13.274  4.470   -1.021 ACA 10 C    polymer 1 1 91  ? ? ? 
PRD_002510 O13  O13  O 0 1 N N N 107.629 121.936 141.437 13.611  4.663   0.128  ACA 10 O    polymer 1 1 92  ? ? ? 
PRD_002510 C62  C62  C 0 1 N N N 108.078 120.397 143.206 11.811  4.394   -1.375 ACA 10 C2   polymer 1 1 93  ? ? ? 
PRD_002510 C63  C63  C 0 1 N N N 107.156 119.283 142.820 10.970  4.590   -0.112 ACA 10 C3   polymer 1 1 94  ? ? ? 
PRD_002510 C64  C64  C 0 1 N N N 107.317 118.037 143.685 9.485   4.512   -0.471 ACA 10 C4   polymer 1 1 95  ? ? ? 
PRD_002510 C65  C65  C 0 1 N N N 108.593 117.237 143.495 8.644   4.708   0.792  ACA 10 C5   polymer 1 1 96  ? ? ? 
PRD_002510 C66  C66  C 0 1 N N N 109.746 117.654 144.387 7.159   4.630   0.433  ACA 10 C6   polymer 1 1 97  ? ? ? 
PRD_002510 N18  N18  N 0 1 N N N 110.906 116.750 144.202 6.354   4.818   1.643  ACA 10 N    polymer 1 1 98  ? ? ? 
PRD_002510 N19  N19  N 0 1 N N N 107.214 122.633 143.560 14.208  4.325   -1.982 SOW 11 N    polymer 1 1 99  ? ? ? 
PRD_002510 C67  C67  C 0 1 N N N 106.589 123.899 143.146 15.630  4.399   -1.638 SOW 11 CA   polymer 1 1 100 ? ? ? 
PRD_002510 C68  C68  C 0 1 N N N 106.769 125.287 142.557 16.136  3.023   -1.291 SOW 11 C    polymer 1 1 101 ? ? ? 
PRD_002510 O14  O14  O 0 1 N N N 107.503 126.077 143.183 15.382  2.073   -1.327 SOW 11 O    polymer 1 1 102 ? ? ? 
PRD_002510 C69  C69  C 0 1 N N N 106.305 122.237 144.688 13.801  4.092   -3.370 SOW 11 CB   polymer 1 1 103 ? ? ? 
PRD_002510 C70  C70  C 0 1 N N N 104.888 122.043 144.192 13.644  5.415   -4.076 SOW 11 CG   polymer 1 1 104 ? ? ? 
PRD_002510 O15  O15  O 0 1 N N N 104.622 121.236 143.297 13.851  6.449   -3.478 SOW 11 OD1  polymer 1 1 105 ? ? ? 
PRD_002510 N20  N20  N 0 1 N N N 103.979 122.794 144.795 13.273  5.447   -5.371 SOW 11 ND2  polymer 1 1 106 ? ? ? 
PRD_002510 N21  N21  N 0 1 N N N 106.127 126.067 141.545 17.425  2.847   -0.940 SQI 12 N    polymer 1 1 107 ? ? ? 
PRD_002510 C71  C71  C 0 1 N N N 103.332 129.507 124.630 33.392  -7.650  4.740  SQI 12 C1   polymer 1 1 108 ? ? ? 
PRD_002510 C72  C72  C 0 1 N N N 104.845 125.149 133.439 23.913  -2.450  1.533  SQI 12 C10  polymer 1 1 109 ? ? ? 
PRD_002510 C73  C73  C 0 1 N N N 105.285 125.236 134.881 23.399  -1.052  1.181  SQI 12 C11  polymer 1 1 110 ? ? ? 
PRD_002510 C74  C74  C 0 1 N N N 106.047 126.493 135.221 21.914  -1.130  0.822  SQI 12 C12  polymer 1 1 111 ? ? ? 
PRD_002510 C75  C75  C 0 1 N N N 106.691 126.481 136.587 21.401  0.268   0.469  SQI 12 C13  polymer 1 1 112 ? ? ? 
PRD_002510 C76  C76  C 0 1 N N N 105.728 126.297 137.733 19.915  0.190   0.110  SQI 12 C14  polymer 1 1 113 ? ? ? 
PRD_002510 C77  C77  C 0 1 N N N 106.402 126.276 139.089 19.402  1.587   -0.243 SQI 12 C15  polymer 1 1 114 ? ? ? 
PRD_002510 C78  C78  C 0 1 N N N 105.432 126.089 140.236 17.917  1.509   -0.602 SQI 12 C16  polymer 1 1 115 ? ? ? 
PRD_002510 C79  C79  C 0 1 N N N 102.125 129.027 125.400 31.907  -7.728  4.381  SQI 12 C2   polymer 1 1 116 ? ? ? 
PRD_002510 C80  C80  C 0 1 N N N 102.362 128.887 126.882 31.394  -6.330  4.028  SQI 12 C3   polymer 1 1 117 ? ? ? 
PRD_002510 C81  C81  C 0 1 N N N 101.148 128.451 127.666 29.908  -6.408  3.669  SQI 12 C4   polymer 1 1 118 ? ? ? 
PRD_002510 C82  C82  C 0 1 N N N 101.367 128.372 129.158 29.395  -5.011  3.316  SQI 12 C5   polymer 1 1 119 ? ? ? 
PRD_002510 C83  C83  C 0 1 N N N 102.366 127.327 129.590 27.910  -5.089  2.957  SQI 12 C6   polymer 1 1 120 ? ? ? 
PRD_002510 C84  C84  C 0 1 N N N 102.639 127.310 131.075 27.396  -3.691  2.604  SQI 12 C7   polymer 1 1 121 ? ? ? 
PRD_002510 C85  C85  C 0 1 N N N 103.586 126.223 131.522 25.911  -3.769  2.245  SQI 12 C8   polymer 1 1 122 ? ? ? 
PRD_002510 C86  C86  C 0 1 N N N 103.926 126.259 132.992 25.398  -2.372  1.892  SQI 12 C9   polymer 1 1 123 ? ? ? 
PRD_002510 H1   H1   H 0 1 N N N 115.386 114.539 125.287 -18.521 -1.244  6.095  SQ6 1  H    polymer 1 1 124 ? ? ? 
PRD_002510 H2   H2   H 0 1 N N N 114.246 113.120 123.010 -16.629 1.008   6.291  SQ6 1  HA2  polymer 1 1 125 ? ? ? 
PRD_002510 H3   H3   H 0 1 N N N 116.005 113.340 123.300 -16.201 -0.697  6.571  SQ6 1  HA3  polymer 1 1 126 ? ? ? 
PRD_002510 H4   H4   H 0 1 N N N 114.740 116.557 124.300 -17.828 -0.808  8.383  SQ6 1  H6   polymer 1 1 127 ? ? ? 
PRD_002510 H5   H5   H 0 1 N N N 114.124 115.631 122.889 -18.257 0.897   8.103  SQ6 1  H7   polymer 1 1 128 ? ? ? 
PRD_002510 H6   H6   H 0 1 N N N 118.048 115.880 123.297 -21.283 -0.549  9.586  SQ6 1  H8   polymer 1 1 129 ? ? ? 
PRD_002510 H7   H7   H 0 1 N N N 116.233 112.892 126.004 -14.720 0.271   4.538  THR 2  H    polymer 1 1 130 ? ? ? 
PRD_002510 H8   H8   H 0 1 N N N 116.575 110.132 126.109 -15.908 -1.026  2.206  THR 2  HA   polymer 1 1 131 ? ? ? 
PRD_002510 H9   H9   H 0 1 N N N 116.707 110.409 128.610 -15.490 0.961   0.741  THR 2  HB   polymer 1 1 132 ? ? ? 
PRD_002510 H10  H10  H 0 1 N N N 115.123 112.252 128.534 -13.974 2.081   2.208  THR 2  HG1  polymer 1 1 133 ? ? ? 
PRD_002510 H11  H11  H 0 0 N N N 118.675 111.912 128.538 -17.382 1.430   3.090  THR 2  HG21 polymer 1 1 134 ? ? ? 
PRD_002510 H12  H12  H 0 0 N N N 118.659 110.774 127.148 -17.459 2.273   1.524  THR 2  HG22 polymer 1 1 135 ? ? ? 
PRD_002510 H13  H13  H 0 0 N N N 118.171 112.487 126.912 -17.758 0.520   1.607  THR 2  HG23 polymer 1 1 136 ? ? ? 
PRD_002510 H14  H14  H 0 1 N N N 115.018 108.715 125.733 -14.115 -0.933  0.309  HIS 3  H    polymer 1 1 137 ? ? ? 
PRD_002510 H15  H15  H 0 1 N N N 112.313 108.886 126.667 -11.409 -0.670  1.373  HIS 3  HA   polymer 1 1 138 ? ? ? 
PRD_002510 H16  H16  H 0 1 N N N 113.664 106.236 126.213 -12.602 -3.371  0.606  HIS 3  HB2  polymer 1 1 139 ? ? ? 
PRD_002510 H17  H17  H 0 1 N N N 112.016 106.788 125.761 -10.868 -3.071  0.870  HIS 3  HB3  polymer 1 1 140 ? ? ? 
PRD_002510 H18  H18  H 0 1 N N N 115.580 106.764 124.595 -14.048 -3.496  2.786  HIS 3  HD1  polymer 1 1 141 ? ? ? 
PRD_002510 H19  H19  H 0 1 N N N 111.868 108.150 123.294 -10.105 -2.463  3.416  HIS 3  HD2  polymer 1 1 142 ? ? ? 
PRD_002510 H20  H20  H 0 1 N N N 115.891 107.408 122.168 -13.754 -3.616  5.263  HIS 3  HE1  polymer 1 1 143 ? ? ? 
PRD_002510 H21  H21  H 0 1 N N N 113.631 108.248 121.389 -11.309 -2.974  5.651  HIS 3  HE2  polymer 1 1 144 ? ? ? 
PRD_002510 H22  H22  H 0 1 N N N 114.775 106.484 127.717 -9.848  -1.721  -0.556 2GX 4  H    polymer 1 1 145 ? ? ? 
PRD_002510 H23  H23  H 0 1 N N N 113.670 106.271 130.393 -11.106 -1.425  -3.175 2GX 4  HA   polymer 1 1 146 ? ? ? 
PRD_002510 H24  H24  H 0 1 N N N 114.865 104.455 129.868 -8.993  0.521   -2.148 2GX 4  HB   polymer 1 1 147 ? ? ? 
PRD_002510 H25  H25  H 0 1 N N N 117.858 104.676 134.789 -8.205  0.837   -7.893 2GX 4  HZ   polymer 1 1 148 ? ? ? 
PRD_002510 H26  H26  H 0 1 N N N 119.076 104.654 125.942 -13.985 3.477   -1.891 2GX 4  HAE  polymer 1 1 149 ? ? ? 
PRD_002510 H27  H27  H 0 1 N N N 118.602 106.907 126.791 -11.904 3.757   -0.605 2GX 4  HAH  polymer 1 1 150 ? ? ? 
PRD_002510 H28  H28  H 0 1 N N N 117.938 102.714 126.919 -14.143 1.720   -3.610 2GX 4  HAI  polymer 1 1 151 ? ? ? 
PRD_002510 H29  H29  H 0 1 N N N 117.004 107.226 128.628 -9.984  2.275   -1.030 2GX 4  HAL  polymer 1 1 152 ? ? ? 
PRD_002510 H30  H30  H 0 1 N N N 116.334 103.016 128.755 -12.223 0.238   -4.036 2GX 4  HAM  polymer 1 1 153 ? ? ? 
PRD_002510 H31  H31  H 0 1 N N N 114.376 105.362 132.436 -11.173 -0.353  -5.071 2GX 4  HD1  polymer 1 1 154 ? ? ? 
PRD_002510 H32  H32  H 0 1 N N N 118.171 104.876 130.546 -7.457  1.239   -3.713 2GX 4  HD2  polymer 1 1 155 ? ? ? 
PRD_002510 H33  H33  H 0 1 N N N 115.440 105.072 134.633 -10.432 -0.092  -7.405 2GX 4  HE1  polymer 1 1 156 ? ? ? 
PRD_002510 H34  H34  H 0 1 N N N 119.220 104.579 132.750 -6.716  1.501   -6.047 2GX 4  HE2  polymer 1 1 157 ? ? ? 
PRD_002510 H35  H35  H 0 1 N N N 114.570 108.889 134.337 -7.076  -2.211  -5.280 EOE 5  HA1  polymer 1 1 158 ? ? ? 
PRD_002510 H36  H36  H 0 1 N N N 116.255 108.526 133.832 -6.318  -3.802  -5.532 EOE 5  HA2  polymer 1 1 159 ? ? ? 
PRD_002510 H37  H37  H 0 1 N N N 115.879 109.897 131.753 -8.084  -4.635  -3.764 EOE 5  HB   polymer 1 1 160 ? ? ? 
PRD_002510 H38  H38  H 0 1 N N N 113.726 111.091 132.884 -8.377  -4.037  -6.702 EOE 5  H5   polymer 1 1 161 ? ? ? 
PRD_002510 H39  H39  H 0 1 N N N 113.774 110.763 131.119 -8.580  -5.590  -5.831 EOE 5  H6   polymer 1 1 162 ? ? ? 
PRD_002510 H40  H40  H 0 1 N N N 111.955 109.366 131.408 -10.778 -4.222  -6.684 EOE 5  H7   polymer 1 1 163 ? ? ? 
PRD_002510 H41  H41  H 0 1 N N N 112.071 109.508 133.195 -10.791 -4.999  -5.065 EOE 5  H8   polymer 1 1 164 ? ? ? 
PRD_002510 H42  H42  H 0 1 N N N 112.742 107.188 131.793 -10.185 -2.076  -5.776 EOE 5  H9   polymer 1 1 165 ? ? ? 
PRD_002510 H43  H43  H 0 1 N N N 113.469 107.629 133.376 -11.273 -2.704  -4.502 EOE 5  H10  polymer 1 1 166 ? ? ? 
PRD_002510 H44  H44  H 0 1 N N N 114.005 110.821 134.998 -4.781  -1.709  -4.320 ARG 6  H    polymer 1 1 167 ? ? ? 
PRD_002510 H45  H45  H 0 1 N N N 116.061 112.675 135.931 -4.967  -2.081  -1.430 ARG 6  HA   polymer 1 1 168 ? ? ? 
PRD_002510 H46  H46  H 0 1 N N N 113.130 112.306 136.178 -2.618  -3.144  -3.061 ARG 6  HB2  polymer 1 1 169 ? ? ? 
PRD_002510 H47  H47  H 0 1 N N N 113.937 112.988 137.631 -2.621  -2.968  -1.290 ARG 6  HB3  polymer 1 1 170 ? ? ? 
PRD_002510 H48  H48  H 0 1 N N N 114.785 114.164 135.033 -4.574  -4.488  -1.141 ARG 6  HG2  polymer 1 1 171 ? ? ? 
PRD_002510 H49  H49  H 0 1 N N N 113.073 114.458 135.488 -4.571  -4.664  -2.912 ARG 6  HG3  polymer 1 1 172 ? ? ? 
PRD_002510 H50  H50  H 0 1 N N N 115.446 114.994 137.321 -2.280  -5.608  -2.816 ARG 6  HD2  polymer 1 1 173 ? ? ? 
PRD_002510 H51  H51  H 0 1 N N N 114.689 116.228 136.258 -2.283  -5.431  -1.044 ARG 6  HD3  polymer 1 1 174 ? ? ? 
PRD_002510 H52  H52  H 0 1 N N N 112.653 116.006 137.536 -4.550  -6.940  -1.792 ARG 6  HE   polymer 1 1 175 ? ? ? 
PRD_002510 H53  H53  H 0 0 N N N 114.686 114.292 140.534 -1.068  -7.131  -1.768 ARG 6  HH11 polymer 1 1 176 ? ? ? 
PRD_002510 H54  H54  H 0 0 N N N 115.418 114.362 138.965 -0.994  -8.801  -1.602 ARG 6  HH12 polymer 1 1 177 ? ? ? 
PRD_002510 H55  H55  H 0 0 N N N 112.606 115.162 140.875 -2.940  -10.035 -1.482 ARG 6  HH21 polymer 1 1 178 ? ? ? 
PRD_002510 H56  H56  H 0 0 N N N 111.744 115.900 139.566 -4.430  -9.263  -1.560 ARG 6  HH22 polymer 1 1 179 ? ? ? 
PRD_002510 H57  H57  H 0 1 N N N 115.772 112.969 138.576 -2.732  -0.912  -0.479 CYS 7  H    polymer 1 1 180 ? ? ? 
PRD_002510 H58  H58  H 0 1 N N N 116.331 110.398 139.879 -1.850  1.226   -2.263 CYS 7  HA   polymer 1 1 181 ? ? ? 
PRD_002510 H59  H59  H 0 1 N N N 118.700 111.177 140.453 -3.439  1.817   0.275  CYS 7  HB2  polymer 1 1 182 ? ? ? 
PRD_002510 H60  H60  H 0 1 N N N 118.409 110.537 138.800 -2.626  3.027   -0.746 CYS 7  HB3  polymer 1 1 183 ? ? ? 
PRD_002510 H61  H61  H 0 1 N N N 120.144 112.587 138.677 -5.328  3.095   -1.266 CYS 7  HG   polymer 1 1 184 ? ? ? 
PRD_002510 H62  H62  H 0 1 N N N 118.133 113.227 140.858 -0.394  2.840   -0.670 ARG 8  H    polymer 1 1 185 ? ? ? 
PRD_002510 H63  H63  H 0 1 N N N 116.968 113.305 143.453 0.789   1.325   1.528  ARG 8  HA   polymer 1 1 186 ? ? ? 
PRD_002510 H64  H64  H 0 1 N N N 118.615 115.262 141.835 2.345   1.999   -1.008 ARG 8  HB2  polymer 1 1 187 ? ? ? 
PRD_002510 H65  H65  H 0 1 N N N 117.951 115.711 143.442 3.084   1.451   0.515  ARG 8  HB3  polymer 1 1 188 ? ? ? 
PRD_002510 H66  H66  H 0 1 N N N 119.240 114.085 144.558 1.752   -0.638  0.411  ARG 8  HG2  polymer 1 1 189 ? ? ? 
PRD_002510 H67  H67  H 0 1 N N N 119.602 113.200 143.037 1.012   -0.090  -1.113 ARG 8  HG3  polymer 1 1 190 ? ? ? 
PRD_002510 H68  H68  H 0 1 N N N 120.591 115.726 142.500 3.252   -0.016  -2.174 ARG 8  HD2  polymer 1 1 191 ? ? ? 
PRD_002510 H69  H69  H 0 1 N N N 120.934 115.546 144.254 3.992   -0.564  -0.650 ARG 8  HD3  polymer 1 1 192 ? ? ? 
PRD_002510 H70  H70  H 0 1 N N N 122.590 114.063 143.709 1.989   -2.415  -1.383 ARG 8  HE   polymer 1 1 193 ? ? ? 
PRD_002510 H71  H71  H 0 0 N N N 121.352 113.124 140.012 5.085   -1.220  -2.457 ARG 8  HH11 polymer 1 1 194 ? ? ? 
PRD_002510 H72  H72  H 0 0 N N N 120.366 114.168 140.980 5.564   -2.647  -3.203 ARG 8  HH12 polymer 1 1 195 ? ? ? 
PRD_002510 H73  H73  H 0 0 N N N 123.307 112.298 140.831 4.168   -4.483  -3.185 ARG 8  HH21 polymer 1 1 196 ? ? ? 
PRD_002510 H74  H74  H 0 0 N N N 123.827 112.707 142.432 2.671   -4.393  -2.427 ARG 8  HH22 polymer 1 1 197 ? ? ? 
PRD_002510 H75  H75  H 0 1 N N N 114.931 113.796 143.947 2.921   2.802   2.261  3FB 9  H    polymer 1 1 198 ? ? ? 
PRD_002510 H76  H76  H 0 1 N N N 113.248 114.897 141.795 2.473   5.625   1.667  3FB 9  HA   polymer 1 1 199 ? ? ? 
PRD_002510 H77  H77  H 0 1 N N N 112.487 113.945 144.592 2.009   4.451   4.444  3FB 9  HB1  polymer 1 1 200 ? ? ? 
PRD_002510 H78  H78  H 0 1 N N N 111.371 114.230 143.214 2.153   6.191   4.094  3FB 9  HB2  polymer 1 1 201 ? ? ? 
PRD_002510 H79  H79  H 0 1 N N N 113.537 111.853 144.832 0.077   3.188   3.691  3FB 9  HD1  polymer 1 1 202 ? ? ? 
PRD_002510 H80  H80  H 0 1 N N N 113.914 109.554 144.049 -2.304  3.260   3.068  3FB 9  HE1  polymer 1 1 203 ? ? ? 
PRD_002510 H81  H81  H 0 1 N N N 113.229 108.892 141.785 -3.322  5.380   2.337  3FB 9  HH   polymer 1 1 204 ? ? ? 
PRD_002510 H82  H82  H 0 1 N N N 112.164 110.536 140.303 -1.959  7.427   2.230  3FB 9  HE2  polymer 1 1 205 ? ? ? 
PRD_002510 H83  H83  H 0 1 N N N 111.772 112.833 141.084 0.420   7.357   2.861  3FB 9  HD2  polymer 1 1 206 ? ? ? 
PRD_002510 H84  H84  H 0 1 N N N 113.250 116.357 144.466 4.398   5.957   3.246  3FB 9  HC1  polymer 1 1 207 ? ? ? 
PRD_002510 H85  H85  H 0 1 N N N 113.774 117.023 142.882 4.421   4.201   3.534  3FB 9  HC2  polymer 1 1 208 ? ? ? 
PRD_002510 H86  H86  H 0 1 N N N 109.082 120.156 142.828 11.570  5.174   -2.096 ACA 10 H21  polymer 1 1 209 ? ? ? 
PRD_002510 H87  H87  H 0 1 N N N 108.104 120.454 144.304 11.593  3.418   -1.809 ACA 10 H22  polymer 1 1 210 ? ? ? 
PRD_002510 H88  H88  H 0 1 N N N 106.120 119.640 142.912 11.211  3.809   0.610  ACA 10 H31  polymer 1 1 211 ? ? ? 
PRD_002510 H89  H89  H 0 1 N N N 107.358 119.010 141.774 11.189  5.566   0.322  ACA 10 H32  polymer 1 1 212 ? ? ? 
PRD_002510 H90  H90  H 0 1 N N N 107.276 118.354 144.738 9.244   5.293   -1.192 ACA 10 H41  polymer 1 1 213 ? ? ? 
PRD_002510 H91  H91  H 0 1 N N N 106.470 117.370 143.469 9.267   3.536   -0.905 ACA 10 H42  polymer 1 1 214 ? ? ? 
PRD_002510 H92  H92  H 0 1 N N N 108.367 116.180 143.700 8.885   3.928   1.514  ACA 10 H51  polymer 1 1 215 ? ? ? 
PRD_002510 H93  H93  H 0 1 N N N 108.913 117.348 142.448 8.862   5.684   1.226  ACA 10 H52  polymer 1 1 216 ? ? ? 
PRD_002510 H94  H94  H 0 1 N N N 110.045 118.682 144.133 6.918   5.411   -0.288 ACA 10 H61  polymer 1 1 217 ? ? ? 
PRD_002510 H95  H95  H 0 1 N N N 109.422 117.615 145.437 6.940   3.654   -0.001 ACA 10 H62  polymer 1 1 218 ? ? ? 
PRD_002510 H96  H96  H 0 0 N N N 111.124 116.082 144.914 6.789   4.964   2.497  ACA 10 H    polymer 1 1 219 ? ? ? 
PRD_002510 H97  H97  H 0 1 N N N 106.097 124.171 144.092 16.190  4.788   -2.489 SOW 11 HA2  polymer 1 1 220 ? ? ? 
PRD_002510 H98  H98  H 0 1 N N N 105.840 123.505 142.443 15.763  5.062   -0.783 SOW 11 HA3  polymer 1 1 221 ? ? ? 
PRD_002510 H99  H99  H 0 1 N N N 106.665 121.296 145.128 14.562  3.498   -3.877 SOW 11 H6   polymer 1 1 222 ? ? ? 
PRD_002510 H100 H100 H 0 1 N N N 106.314 123.027 145.453 12.852  3.557   -3.385 SOW 11 H7   polymer 1 1 223 ? ? ? 
PRD_002510 H101 H101 H 0 1 N N N 103.017 122.724 144.531 13.107  4.620   -5.849 SOW 11 H8   polymer 1 1 224 ? ? ? 
PRD_002510 H102 H102 H 0 1 N N N 104.254 123.431 145.515 13.171  6.298   -5.825 SOW 11 H9   polymer 1 1 225 ? ? ? 
PRD_002510 H103 H103 H 0 1 N N N 106.163 127.016 141.859 18.028  3.607   -0.911 SQI 12 H2   polymer 1 1 226 ? ? ? 
PRD_002510 H104 H104 H 0 1 N N N 103.080 129.583 123.562 33.758  -8.646  4.991  SQI 12 H4   polymer 1 1 227 ? ? ? 
PRD_002510 H105 H105 H 0 1 N N N 103.637 130.495 125.006 33.952  -7.261  3.889  SQI 12 H5   polymer 1 1 228 ? ? ? 
PRD_002510 H106 H106 H 0 1 N N N 104.158 128.793 124.762 33.525  -6.988  5.595  SQI 12 H6   polymer 1 1 229 ? ? ? 
PRD_002510 H107 H107 H 0 1 N N N 104.321 124.192 133.298 23.353  -2.838  2.384  SQI 12 H7   polymer 1 1 230 ? ? ? 
PRD_002510 H108 H108 H 0 1 N N N 105.743 125.172 132.805 23.780  -3.112  0.678  SQI 12 H8   polymer 1 1 231 ? ? ? 
PRD_002510 H109 H109 H 0 1 N N N 104.389 125.193 135.518 23.532  -0.389  2.036  SQI 12 H9   polymer 1 1 232 ? ? ? 
PRD_002510 H110 H110 H 0 1 N N N 105.931 124.372 135.097 23.959  -0.664  0.330  SQI 12 H10  polymer 1 1 233 ? ? ? 
PRD_002510 H111 H111 H 0 1 N N N 106.838 126.630 134.469 21.781  -1.792  -0.034 SQI 12 H11  polymer 1 1 234 ? ? ? 
PRD_002510 H112 H112 H 0 1 N N N 105.348 127.341 135.177 21.354  -1.518  1.673  SQI 12 H12  polymer 1 1 235 ? ? ? 
PRD_002510 H113 H113 H 0 1 N N N 107.420 125.658 136.616 21.534  0.930   1.324  SQI 12 H13  polymer 1 1 236 ? ? ? 
PRD_002510 H114 H114 H 0 1 N N N 107.214 127.438 136.728 21.960  0.656   -0.382 SQI 12 H14  polymer 1 1 237 ? ? ? 
PRD_002510 H115 H115 H 0 1 N N N 105.004 127.125 137.716 19.783  -0.473  -0.746 SQI 12 H15  polymer 1 1 238 ? ? ? 
PRD_002510 H116 H116 H 0 1 N N N 105.198 125.344 137.593 19.356  -0.199  0.961  SQI 12 H16  polymer 1 1 239 ? ? ? 
PRD_002510 H117 H117 H 0 1 N N N 107.127 125.449 139.106 19.535  2.250   0.612  SQI 12 H17  polymer 1 1 240 ? ? ? 
PRD_002510 H118 H118 H 0 1 N N N 106.931 127.230 139.231 19.962  1.976   -1.094 SQI 12 H18  polymer 1 1 241 ? ? ? 
PRD_002510 H119 H119 H 0 1 N N N 104.709 126.918 140.230 17.357  1.121   0.249  SQI 12 H19  polymer 1 1 242 ? ? ? 
PRD_002510 H120 H120 H 0 1 N N N 104.899 125.137 140.100 17.784  0.847   -1.457 SQI 12 H20  polymer 1 1 243 ? ? ? 
PRD_002510 H121 H121 H 0 1 N N N 101.308 129.747 125.246 31.774  -8.390  3.525  SQI 12 H21  polymer 1 1 244 ? ? ? 
PRD_002510 H122 H122 H 0 1 N N N 101.829 128.045 125.002 31.347  -8.116  5.232  SQI 12 H22  polymer 1 1 245 ? ? ? 
PRD_002510 H123 H123 H 0 1 N N N 103.157 128.142 127.035 31.527  -5.668  4.883  SQI 12 H23  polymer 1 1 246 ? ? ? 
PRD_002510 H124 H124 H 0 1 N N N 102.692 129.861 127.272 31.953  -5.942  3.177  SQI 12 H24  polymer 1 1 247 ? ? ? 
PRD_002510 H125 H125 H 0 1 N N N 100.338 129.170 127.474 29.775  -7.071  2.814  SQI 12 H25  polymer 1 1 248 ? ? ? 
PRD_002510 H126 H126 H 0 1 N N N 100.847 127.455 127.309 29.349  -6.797  4.520  SQI 12 H26  polymer 1 1 249 ? ? ? 
PRD_002510 H127 H127 H 0 1 N N N 101.724 129.353 129.505 29.528  -4.348  4.171  SQI 12 H27  polymer 1 1 250 ? ? ? 
PRD_002510 H128 H128 H 0 1 N N N 100.403 128.143 129.635 29.955  -4.622  2.465  SQI 12 H28  polymer 1 1 251 ? ? ? 
PRD_002510 H129 H129 H 0 1 N N N 101.980 126.339 129.299 27.777  -5.751  2.102  SQI 12 H29  polymer 1 1 252 ? ? ? 
PRD_002510 H130 H130 H 0 1 N N N 103.314 127.519 129.067 27.350  -5.477  3.808  SQI 12 H30  polymer 1 1 253 ? ? ? 
PRD_002510 H131 H131 H 0 1 N N N 103.072 128.281 131.356 27.529  -3.029  3.460  SQI 12 H31  polymer 1 1 254 ? ? ? 
PRD_002510 H132 H132 H 0 1 N N N 101.682 127.170 131.599 27.956  -3.303  1.753  SQI 12 H32  polymer 1 1 255 ? ? ? 
PRD_002510 H133 H133 H 0 1 N N N 103.123 125.250 131.300 25.778  -4.432  1.390  SQI 12 H33  polymer 1 1 256 ? ? ? 
PRD_002510 H134 H134 H 0 1 N N N 104.520 126.324 130.950 25.352  -4.158  3.096  SQI 12 H34  polymer 1 1 257 ? ? ? 
PRD_002510 H135 H135 H 0 1 N N N 104.414 127.220 133.210 25.957  -1.983  1.041  SQI 12 H35  polymer 1 1 258 ? ? ? 
PRD_002510 H136 H136 H 0 1 N N N 102.990 126.184 133.565 25.531  -1.709  2.748  SQI 12 H36  polymer 1 1 259 ? ? ? 
# 
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_002510 O2  C4   DOUB N N 1   
PRD_002510 C4  C3   SING N N 2   
PRD_002510 C4  O3   SING N N 3   
PRD_002510 C3  N1   SING N N 4   
PRD_002510 C1  N1   SING N N 5   
PRD_002510 C1  C2   SING N N 6   
PRD_002510 O1  C2   DOUB N N 7   
PRD_002510 N1  H1   SING N N 8   
PRD_002510 C1  H2   SING N N 9   
PRD_002510 C1  H3   SING N N 10  
PRD_002510 C3  H4   SING N N 11  
PRD_002510 C3  H5   SING N N 12  
PRD_002510 O3  H6   SING N N 13  
PRD_002510 N2  C5   SING N N 14  
PRD_002510 N2  H7   SING N N 15  
PRD_002510 C5  C6   SING N N 16  
PRD_002510 C5  C7   SING N N 17  
PRD_002510 C5  H8   SING N N 18  
PRD_002510 C6  O4   DOUB N N 19  
PRD_002510 C7  O5   SING N N 20  
PRD_002510 C7  C8   SING N N 21  
PRD_002510 C7  H9   SING N N 22  
PRD_002510 O5  H10  SING N N 23  
PRD_002510 C8  H11  SING N N 24  
PRD_002510 C8  H12  SING N N 25  
PRD_002510 C8  H13  SING N N 26  
PRD_002510 N3  C9   SING N N 27  
PRD_002510 N3  H14  SING N N 28  
PRD_002510 C9  C10  SING N N 29  
PRD_002510 C9  C11  SING N N 30  
PRD_002510 C9  H15  SING N N 31  
PRD_002510 C10 O6   DOUB N N 32  
PRD_002510 C11 C12  SING N N 33  
PRD_002510 C11 H16  SING N N 34  
PRD_002510 C11 H17  SING N N 35  
PRD_002510 C12 N4   SING Y N 36  
PRD_002510 C12 C13  DOUB Y N 37  
PRD_002510 N4  C14  DOUB Y N 38  
PRD_002510 N4  H18  SING N N 39  
PRD_002510 C13 N5   SING Y N 40  
PRD_002510 C13 H19  SING N N 41  
PRD_002510 C14 N5   SING Y N 42  
PRD_002510 C14 H20  SING N N 43  
PRD_002510 N5  H21  SING N N 44  
PRD_002510 C16 C15  SING N N 45  
PRD_002510 C15 O7   DOUB N N 46  
PRD_002510 C16 N6   SING N N 47  
PRD_002510 N6  H22  SING N N 48  
PRD_002510 C17 C16  SING N N 49  
PRD_002510 C16 H23  SING N N 50  
PRD_002510 C25 C17  SING N N 51  
PRD_002510 C18 C17  SING N N 52  
PRD_002510 C17 H24  SING N N 53  
PRD_002510 C26 C18  DOUB Y N 54  
PRD_002510 C18 C27  SING Y N 55  
PRD_002510 C28 C19  DOUB Y N 56  
PRD_002510 C19 C29  SING Y N 57  
PRD_002510 C19 H25  SING N N 58  
PRD_002510 C20 C21  DOUB Y N 59  
PRD_002510 C20 C22  SING Y N 60  
PRD_002510 C20 H26  SING N N 61  
PRD_002510 C21 C23  SING Y N 62  
PRD_002510 C21 H27  SING N N 63  
PRD_002510 C22 C24  DOUB Y N 64  
PRD_002510 C22 H28  SING N N 65  
PRD_002510 C23 C25  DOUB Y N 66  
PRD_002510 C23 H29  SING N N 67  
PRD_002510 C24 C25  SING Y N 68  
PRD_002510 C24 H30  SING N N 69  
PRD_002510 C28 C26  SING Y N 70  
PRD_002510 C26 H31  SING N N 71  
PRD_002510 C29 C27  DOUB Y N 72  
PRD_002510 C27 H32  SING N N 73  
PRD_002510 C28 H33  SING N N 74  
PRD_002510 C29 H34  SING N N 75  
PRD_002510 N7  C35  SING N N 76  
PRD_002510 N7  C32  SING N N 77  
PRD_002510 C35 C34  SING N N 78  
PRD_002510 C32 C33  SING N N 79  
PRD_002510 C32 C31  SING N N 80  
PRD_002510 C34 C33  SING N N 81  
PRD_002510 C31 C30  SING N N 82  
PRD_002510 C30 O8   DOUB N N 83  
PRD_002510 C31 H35  SING N N 84  
PRD_002510 C31 H36  SING N N 85  
PRD_002510 C32 H37  SING N N 86  
PRD_002510 C33 H38  SING N N 87  
PRD_002510 C33 H39  SING N N 88  
PRD_002510 C34 H40  SING N N 89  
PRD_002510 C34 H41  SING N N 90  
PRD_002510 C35 H42  SING N N 91  
PRD_002510 C35 H43  SING N N 92  
PRD_002510 N8  C36  SING N N 93  
PRD_002510 N8  H44  SING N N 94  
PRD_002510 C36 C37  SING N N 95  
PRD_002510 C36 C38  SING N N 96  
PRD_002510 C36 H45  SING N N 97  
PRD_002510 C37 O9   DOUB N N 98  
PRD_002510 C38 C39  SING N N 99  
PRD_002510 C38 H46  SING N N 100 
PRD_002510 C38 H47  SING N N 101 
PRD_002510 C39 C40  SING N N 102 
PRD_002510 C39 H48  SING N N 103 
PRD_002510 C39 H49  SING N N 104 
PRD_002510 C40 N9   SING N N 105 
PRD_002510 C40 H50  SING N N 106 
PRD_002510 C40 H51  SING N N 107 
PRD_002510 N9  C41  SING N N 108 
PRD_002510 N9  H52  SING N N 109 
PRD_002510 C41 N10  SING N N 110 
PRD_002510 C41 N11  DOUB N N 111 
PRD_002510 N10 H53  SING N N 112 
PRD_002510 N10 H54  SING N N 113 
PRD_002510 N11 H55  SING N N 114 
PRD_002510 N11 H56  SING N N 115 
PRD_002510 N12 C42  SING N N 116 
PRD_002510 N12 H57  SING N N 117 
PRD_002510 C42 C43  SING N N 118 
PRD_002510 C42 C44  SING N N 119 
PRD_002510 C42 H58  SING N N 120 
PRD_002510 C43 O10  DOUB N N 121 
PRD_002510 C44 S1   SING N N 122 
PRD_002510 C44 H59  SING N N 123 
PRD_002510 C44 H60  SING N N 124 
PRD_002510 S1  H61  SING N N 125 
PRD_002510 N13 C45  SING N N 126 
PRD_002510 N13 H62  SING N N 127 
PRD_002510 C45 C46  SING N N 128 
PRD_002510 C45 C47  SING N N 129 
PRD_002510 C45 H63  SING N N 130 
PRD_002510 C46 O11  DOUB N N 131 
PRD_002510 C47 C48  SING N N 132 
PRD_002510 C47 H64  SING N N 133 
PRD_002510 C47 H65  SING N N 134 
PRD_002510 C48 C49  SING N N 135 
PRD_002510 C48 H66  SING N N 136 
PRD_002510 C48 H67  SING N N 137 
PRD_002510 C49 N14  SING N N 138 
PRD_002510 C49 H68  SING N N 139 
PRD_002510 C49 H69  SING N N 140 
PRD_002510 N14 C50  SING N N 141 
PRD_002510 N14 H70  SING N N 142 
PRD_002510 C50 N15  SING N N 143 
PRD_002510 C50 N16  DOUB N N 144 
PRD_002510 N15 H71  SING N N 145 
PRD_002510 N15 H72  SING N N 146 
PRD_002510 N16 H73  SING N N 147 
PRD_002510 N16 H74  SING N N 148 
PRD_002510 N17 C51  SING N N 149 
PRD_002510 N17 H75  SING N N 150 
PRD_002510 C51 C52  SING N N 151 
PRD_002510 C51 C59  SING N N 152 
PRD_002510 C51 H76  SING N N 153 
PRD_002510 C52 C53  SING N N 154 
PRD_002510 C52 H77  SING N N 155 
PRD_002510 C52 H78  SING N N 156 
PRD_002510 C53 C54  DOUB Y N 157 
PRD_002510 C53 C58  SING Y N 158 
PRD_002510 C54 C55  SING Y N 159 
PRD_002510 C54 H79  SING N N 160 
PRD_002510 C55 C56  DOUB Y N 161 
PRD_002510 C55 H80  SING N N 162 
PRD_002510 C56 C57  SING Y N 163 
PRD_002510 C56 H81  SING N N 164 
PRD_002510 C57 C58  DOUB Y N 165 
PRD_002510 C57 H82  SING N N 166 
PRD_002510 C58 H83  SING N N 167 
PRD_002510 C59 C60  SING N N 168 
PRD_002510 C59 H84  SING N N 169 
PRD_002510 C59 H85  SING N N 170 
PRD_002510 C60 O12  DOUB N N 171 
PRD_002510 C61 O13  DOUB N N 172 
PRD_002510 C61 C62  SING N N 173 
PRD_002510 C62 C63  SING N N 174 
PRD_002510 C62 H86  SING N N 175 
PRD_002510 C62 H87  SING N N 176 
PRD_002510 C63 C64  SING N N 177 
PRD_002510 C63 H88  SING N N 178 
PRD_002510 C63 H89  SING N N 179 
PRD_002510 C64 C65  SING N N 180 
PRD_002510 C64 H90  SING N N 181 
PRD_002510 C64 H91  SING N N 182 
PRD_002510 C65 C66  SING N N 183 
PRD_002510 C65 H92  SING N N 184 
PRD_002510 C65 H93  SING N N 185 
PRD_002510 C66 N18  SING N N 186 
PRD_002510 C66 H94  SING N N 187 
PRD_002510 C66 H95  SING N N 188 
PRD_002510 N18 H96  SING N N 189 
PRD_002510 C68 C67  SING N N 190 
PRD_002510 C68 O14  DOUB N N 191 
PRD_002510 C67 N19  SING N N 192 
PRD_002510 O15 C70  DOUB N N 193 
PRD_002510 N19 C69  SING N N 194 
PRD_002510 C70 C69  SING N N 195 
PRD_002510 C70 N20  SING N N 196 
PRD_002510 C67 H97  SING N N 197 
PRD_002510 C67 H98  SING N N 198 
PRD_002510 C69 H99  SING N N 199 
PRD_002510 C69 H100 SING N N 200 
PRD_002510 N20 H101 SING N N 201 
PRD_002510 N20 H102 SING N N 202 
PRD_002510 C71 C79  SING N N 203 
PRD_002510 C79 C80  SING N N 204 
PRD_002510 C80 C81  SING N N 205 
PRD_002510 C81 C82  SING N N 206 
PRD_002510 C82 C83  SING N N 207 
PRD_002510 C83 C84  SING N N 208 
PRD_002510 C84 C85  SING N N 209 
PRD_002510 C85 C86  SING N N 210 
PRD_002510 C86 C72  SING N N 211 
PRD_002510 C72 C73  SING N N 212 
PRD_002510 C73 C74  SING N N 213 
PRD_002510 C74 C75  SING N N 214 
PRD_002510 C75 C76  SING N N 215 
PRD_002510 C76 C77  SING N N 216 
PRD_002510 C77 C78  SING N N 217 
PRD_002510 C78 N21  SING N N 218 
PRD_002510 N21 H103 SING N N 219 
PRD_002510 C71 H104 SING N N 220 
PRD_002510 C71 H105 SING N N 221 
PRD_002510 C71 H106 SING N N 222 
PRD_002510 C72 H107 SING N N 223 
PRD_002510 C72 H108 SING N N 224 
PRD_002510 C73 H109 SING N N 225 
PRD_002510 C73 H110 SING N N 226 
PRD_002510 C74 H111 SING N N 227 
PRD_002510 C74 H112 SING N N 228 
PRD_002510 C75 H113 SING N N 229 
PRD_002510 C75 H114 SING N N 230 
PRD_002510 C76 H115 SING N N 231 
PRD_002510 C76 H116 SING N N 232 
PRD_002510 C77 H117 SING N N 233 
PRD_002510 C77 H118 SING N N 234 
PRD_002510 C78 H119 SING N N 235 
PRD_002510 C78 H120 SING N N 236 
PRD_002510 C79 H121 SING N N 237 
PRD_002510 C79 H122 SING N N 238 
PRD_002510 C80 H123 SING N N 239 
PRD_002510 C80 H124 SING N N 240 
PRD_002510 C81 H125 SING N N 241 
PRD_002510 C81 H126 SING N N 242 
PRD_002510 C82 H127 SING N N 243 
PRD_002510 C82 H128 SING N N 244 
PRD_002510 C83 H129 SING N N 245 
PRD_002510 C83 H130 SING N N 246 
PRD_002510 C84 H131 SING N N 247 
PRD_002510 C84 H132 SING N N 248 
PRD_002510 C85 H133 SING N N 249 
PRD_002510 C85 H134 SING N N 250 
PRD_002510 C86 H135 SING N N 251 
PRD_002510 C86 H136 SING N N 252 
PRD_002510 C2  N2   SING N N 253 
PRD_002510 C6  N3   SING N N 254 
PRD_002510 C10 N6   SING N N 255 
PRD_002510 C15 N7   SING N N 256 
PRD_002510 C30 N8   SING N N 257 
PRD_002510 C37 N12  SING N N 258 
PRD_002510 C43 N13  SING N N 259 
PRD_002510 C46 N17  SING N N 260 
PRD_002510 C60 N18  SING N N 261 
PRD_002510 C61 N19  SING N N 262 
PRD_002510 C68 N21  SING N N 263 
# 
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_002510 InChI            InChI                1.06  "InChI=1S/C86H133N21O15S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-43-95-73(113)55-106(54-69(87)109)74(114)41-26-19-28-42-94-70(110)49-62(47-59-32-20-16-21-33-59)99-79(117)66(40-30-45-97-86(90)91)101-82(120)68(56-123)103-80(118)65(39-29-44-96-85(88)89)100-71(111)50-64-38-31-46-107(64)84(122)78(76(60-34-22-17-23-35-60)61-36-24-18-25-37-61)105-81(119)67(48-63-51-93-57-98-63)102-83(121)77(58(2)108)104-72(112)52-92-53-75(115)116/h16-18,20-25,32-37,51,57-58,62,64-68,76-78,92,108,123H,3-15,19,26-31,38-50,52-56H2,1-2H3,(H2,87,109)(H,93,98)(H,94,110)(H,95,113)(H,99,117)(H,100,111)(H,101,120)(H,102,121)(H,103,118)(H,104,112)(H,105,119)(H,115,116)(H4,88,89,96)(H4,90,91,97)/p+3/t58-,62+,64+,65+,66+,67+,68+,77+,78+/m1/s1" 
PRD_002510 InChIKey         InChI                1.06  OHCVZUDHUPRKEX-QOBKMEBCSA-Q                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_002510 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H](NC(=O)CNCC(O)=O)[C@@H](C)O)C(c4ccccc4)c5ccccc5"                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_002510 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)C[CH](Cc1ccccc1)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CS)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C[CH]2CCCN2C(=O)[CH](NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](NC(=O)CNCC(O)=O)[CH](C)O)C(c4ccccc4)c5ccccc5"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_002510 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)N)C(=O)CCCCCNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C[C@@H]2CCCN2C(=O)[C@H](C(c3ccccc3)c4ccccc4)NC(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNCC(=O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_002510 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)N)C(=O)CCCCCNC(=O)CC(Cc1ccccc1)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CS)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)CC2CCCN2C(=O)C(C(c3ccccc3)c4ccccc4)NC(=O)C(Cc5c[nH]c[nH+]5)NC(=O)C(C(C)O)NC(=O)CNCC(=O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002510 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[[(4~{S})-5-[[(2~{R})-1-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{S})-4-[[6-[(2-azanyl-2-oxidanylidene-ethyl)-[2-(hexadecylamino)-2-oxidanylidene-ethyl]amino]-6-oxidanylidene-hexyl]amino]-4-oxidanylidene-1-phenyl-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-[2-[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[2-(2-hydroxy-2-oxoethylamino)ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-3,3-diphenyl-propanoyl]pyrrolidin-2-yl]ethanoylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
# 
