data_PRDCC_002261
# 
_chem_comp.id                                    PRD_002261 
_chem_comp.name                                  ? 
_chem_comp.formula                               "C92 H138 N27 O24 S" 
_chem_comp.formula_weight                        2038.312 
_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_002261 C1   C1   C 0 1 N N N 13.387 69.077 45.171 9.969   -4.153 5.366  SIN 1  C1   polymer 1 1 1   ? ? ? 
PRD_002261 O1   O1   O 0 1 N N N 13.222 67.853 45.331 10.276  -5.265 5.740  SIN 1  O1   polymer 1 1 2   ? ? ? 
PRD_002261 C2   C2   C 0 1 N N N 12.181 69.912 44.763 10.294  -2.954 6.219  SIN 1  C2   polymer 1 1 3   ? ? ? 
PRD_002261 C3   C3   C 0 1 N N N 10.810 69.412 45.273 11.006  -3.413 7.494  SIN 1  C3   polymer 1 1 4   ? ? ? 
PRD_002261 C4   C4   C 0 1 N N N 10.394 68.068 44.731 11.331  -2.214 8.347  SIN 1  C4   polymer 1 1 5   ? ? ? 
PRD_002261 O2   O2   O 0 1 N N N 10.774 67.715 43.571 11.025  -1.106 7.974  SIN 1  O3   polymer 1 1 6   ? ? ? 
PRD_002261 O3   O3   O 0 1 N Y N 9.704  67.348 45.523 11.961  -2.377 9.521  SIN 1  O4   polymer 1 1 7   ? ? ? 
PRD_002261 N1   N1   N 0 1 N N N 14.464 69.132 44.383 9.342   -3.989 4.185  PHE 2  N    polymer 1 1 8   ? ? ? 
PRD_002261 C5   C5   C 0 1 N N S 15.793 68.403 44.491 9.031   -5.154 3.352  PHE 2  CA   polymer 1 1 9   ? ? ? 
PRD_002261 C6   C6   C 0 1 N N N 16.991 69.332 44.639 8.921   -4.726 1.911  PHE 2  C    polymer 1 1 10  ? ? ? 
PRD_002261 O4   O4   O 0 1 N N N 16.928 70.532 44.342 9.086   -3.563 1.609  PHE 2  O    polymer 1 1 11  ? ? ? 
PRD_002261 C7   C7   C 0 1 N N N 16.024 67.453 43.293 7.704   -5.765 3.805  PHE 2  CB   polymer 1 1 12  ? ? ? 
PRD_002261 C8   C8   C 0 1 Y N N 16.229 68.169 41.953 7.851   -6.303 5.205  PHE 2  CG   polymer 1 1 13  ? ? ? 
PRD_002261 C9   C9   C 0 1 Y N N 15.145 68.561 41.224 7.581   -5.490 6.290  PHE 2  CD1  polymer 1 1 14  ? ? ? 
PRD_002261 C10  C10  C 0 1 Y N N 17.507 68.483 41.513 8.249   -7.611 5.405  PHE 2  CD2  polymer 1 1 15  ? ? ? 
PRD_002261 C11  C11  C 0 1 Y N N 15.339 69.283 40.059 7.716   -5.983 7.574  PHE 2  CE1  polymer 1 1 16  ? ? ? 
PRD_002261 C12  C12  C 0 1 Y N N 17.694 69.155 40.347 8.384   -8.105 6.689  PHE 2  CE2  polymer 1 1 17  ? ? ? 
PRD_002261 C13  C13  C 0 1 Y N N 16.595 69.566 39.638 8.120   -7.290 7.774  PHE 2  CZ   polymer 1 1 18  ? ? ? 
PRD_002261 N2   N2   N 0 1 N N N 18.114 68.730 45.041 8.640   -5.637 0.958  ASN 3  N    polymer 1 1 19  ? ? ? 
PRD_002261 C14  C14  C 0 1 N N S 19.345 69.465 45.275 8.424   -5.206 -0.425 ASN 3  CA   polymer 1 1 20  ? ? ? 
PRD_002261 C15  C15  C 0 1 N N N 20.083 69.714 43.925 7.016   -4.691 -0.577 ASN 3  C    polymer 1 1 21  ? ? ? 
PRD_002261 O5   O5   O 0 1 N N N 20.665 68.760 43.361 6.266   -4.685 0.376  ASN 3  O    polymer 1 1 22  ? ? ? 
PRD_002261 C16  C16  C 0 1 N N N 20.218 68.616 46.177 8.638   -6.392 -1.368 ASN 3  CB   polymer 1 1 23  ? ? ? 
PRD_002261 C17  C17  C 0 1 N N N 21.547 69.241 46.575 10.064  -6.868 -1.260 ASN 3  CG   polymer 1 1 24  ? ? ? 
PRD_002261 O6   O6   O 0 1 N N N 22.116 70.099 45.926 10.858  -6.256 -0.578 ASN 3  OD1  polymer 1 1 25  ? ? ? 
PRD_002261 N3   N3   N 0 1 N N N 22.129 68.657 47.640 10.457  -7.974 -1.923 ASN 3  ND2  polymer 1 1 26  ? ? ? 
PRD_002261 N4   N4   N 0 1 N N N 20.035 70.952 43.452 6.589   -4.238 -1.773 MET 4  N    polymer 1 1 27  ? ? ? 
PRD_002261 C18  C18  C 0 1 N N S 20.587 71.288 42.113 5.220   -3.738 -1.921 MET 4  CA   polymer 1 1 28  ? ? ? 
PRD_002261 C19  C19  C 0 1 N N N 22.107 71.163 42.068 4.788   -3.873 -3.358 MET 4  C    polymer 1 1 29  ? ? ? 
PRD_002261 O7   O7   O 0 1 N N N 22.718 70.608 41.101 5.549   -4.340 -4.179 MET 4  O    polymer 1 1 30  ? ? ? 
PRD_002261 C20  C20  C 0 1 N N N 20.151 72.669 41.605 5.168   -2.265 -1.508 MET 4  CB   polymer 1 1 31  ? ? ? 
PRD_002261 C21  C21  C 0 1 N N N 20.645 72.991 40.180 5.485   -2.142 -0.017 MET 4  CG   polymer 1 1 32  ? ? ? 
PRD_002261 S1   S1   S 0 1 N N N 19.901 71.856 38.976 5.423   -0.396 0.472  MET 4  SD   polymer 1 1 33  ? ? ? 
PRD_002261 C22  C22  C 0 1 N N N 18.215 72.401 39.113 5.819   -0.453 2.241  MET 4  CE   polymer 1 1 34  ? ? ? 
PRD_002261 N5   N5   N 0 1 N N N 22.872 71.586 43.165 3.557   -3.473 -3.732 85J 5  N    polymer 1 1 35  ? ? ? 
PRD_002261 C23  C23  C 0 1 N N S 24.325 71.512 43.120 3.137   -3.604 -5.130 85J 5  CA   polymer 1 1 36  ? ? ? 
PRD_002261 C24  C24  C 0 1 N N N 24.805 70.075 43.067 3.606   -2.403 -5.910 85J 5  C    polymer 1 1 37  ? ? ? 
PRD_002261 O8   O8   O 0 1 N N N 25.616 69.667 42.281 3.385   -2.319 -7.099 85J 5  O    polymer 1 1 38  ? ? ? 
PRD_002261 C25  C25  C 0 1 N N N 24.896 72.116 44.420 1.611   -3.693 -5.198 85J 5  CB   polymer 1 1 39  ? ? ? 
PRD_002261 C26  C26  C 0 1 N N N 25.034 73.625 44.364 1.190   -5.159 -5.312 85J 5  CG   polymer 1 1 40  ? ? ? 
PRD_002261 C27  C27  C 0 1 N N N 25.950 74.021 43.231 0.194   -5.482 -4.229 85J 5  CD   polymer 1 1 41  ? ? ? 
PRD_002261 O9   O9   O 0 1 N N N 25.489 74.387 42.121 0.342   -5.046 -3.107 85J 5  OE1  polymer 1 1 42  ? ? ? 
PRD_002261 N6   N6   N 0 1 N N N 27.258 73.897 43.492 -0.877  -6.271 -4.530 85J 5  NE2  polymer 1 1 43  ? ? ? 
PRD_002261 C28  C28  C 0 1 N N N 28.306 74.173 42.486 -1.823  -6.528 -3.422 85J 5  CZ   polymer 1 1 44  ? ? ? 
PRD_002261 C29  C29  C 0 1 N N N 28.482 72.894 41.673 -2.760  -5.326 -3.288 85J 5  CT   polymer 1 1 45  ? ? ? 
PRD_002261 C30  C30  C 0 1 N N N 29.279 73.177 40.410 -3.122  -5.123 -1.815 85J 5  CI   polymer 1 1 46  ? ? ? 
PRD_002261 N7   N7   N 0 1 N N N 24.017 69.005 43.757 4.282   -1.416 -5.262 GLN 6  N    polymer 1 1 47  ? ? ? 
PRD_002261 C31  C31  C 0 1 N N S 24.372 67.625 43.713 4.724   -0.267 -6.078 GLN 6  CA   polymer 1 1 48  ? ? ? 
PRD_002261 C32  C32  C 0 1 N N N 24.115 67.085 42.316 5.364   0.754  -5.174 GLN 6  C    polymer 1 1 49  ? ? ? 
PRD_002261 O10  O10  O 0 1 N N N 24.861 66.283 41.847 6.221   0.425  -4.381 GLN 6  O    polymer 1 1 50  ? ? ? 
PRD_002261 C33  C33  C 0 1 N N N 23.589 66.820 44.754 3.517   0.356  -6.782 GLN 6  CB   polymer 1 1 51  ? ? ? 
PRD_002261 C34  C34  C 0 1 N N N 24.416 65.686 45.265 2.406   0.610  -5.761 GLN 6  CG   polymer 1 1 52  ? ? ? 
PRD_002261 C35  C35  C 0 1 N N N 25.636 66.082 46.127 1.166   1.084  -6.475 GLN 6  CD   polymer 1 1 53  ? ? ? 
PRD_002261 O11  O11  O 0 1 N N N 26.492 65.256 46.414 1.214   1.359  -7.656 GLN 6  OE1  polymer 1 1 54  ? ? ? 
PRD_002261 N8   N8   N 0 1 N N N 25.758 67.362 46.437 0.005   1.202  -5.803 GLN 6  NE2  polymer 1 1 55  ? ? ? 
PRD_002261 N9   N9   N 0 1 N N N 23.018 67.505 41.722 4.965   2.056  -5.262 GLN 7  N    polymer 1 1 56  ? ? ? 
PRD_002261 C36  C36  C 0 1 N N S 22.740 67.091 40.302 5.633   3.001  -4.342 GLN 7  CA   polymer 1 1 57  ? ? ? 
PRD_002261 C37  C37  C 0 1 N N N 23.803 67.545 39.366 4.727   4.183  -4.119 GLN 7  C    polymer 1 1 58  ? ? ? 
PRD_002261 O12  O12  O 0 1 N N N 24.226 66.734 38.437 4.048   4.616  -5.026 GLN 7  O    polymer 1 1 59  ? ? ? 
PRD_002261 C38  C38  C 0 1 N N N 21.380 67.631 39.890 6.950   3.474  -4.961 GLN 7  CB   polymer 1 1 60  ? ? ? 
PRD_002261 C39  C39  C 0 1 N N N 20.900 67.199 38.475 7.909   2.288  -5.087 GLN 7  CG   polymer 1 1 61  ? ? ? 
PRD_002261 C40  C40  C 0 1 N N N 20.719 65.721 38.320 9.206   2.753  -5.697 GLN 7  CD   polymer 1 1 62  ? ? ? 
PRD_002261 O13  O13  O 0 1 N N N 20.483 64.975 39.282 9.350   3.919  -6.000 GLN 7  OE1  polymer 1 1 63  ? ? ? 
PRD_002261 N10  N10  N 0 1 N N N 20.773 65.260 37.080 10.207  1.875  -5.905 GLN 7  NE2  polymer 1 1 64  ? ? ? 
PRD_002261 N11  N11  N 0 1 N N N 24.215 68.788 39.484 4.678   4.759  -2.887 ARG 8  N    polymer 1 1 65  ? ? ? 
PRD_002261 C41  C41  C 0 1 N N S 25.337 69.297 38.621 3.775   5.916  -2.730 ARG 8  CA   polymer 1 1 66  ? ? ? 
PRD_002261 C42  C42  C 0 1 N N N 26.646 68.509 38.807 3.329   5.996  -1.293 ARG 8  C    polymer 1 1 67  ? ? ? 
PRD_002261 O14  O14  O 0 1 N N N 27.314 68.149 37.814 4.000   5.504  -0.410 ARG 8  O    polymer 1 1 68  ? ? ? 
PRD_002261 C43  C43  C 0 1 N N N 25.564 70.774 38.868 2.555   5.740  -3.636 ARG 8  CB   polymer 1 1 69  ? ? ? 
PRD_002261 C44  C44  C 0 1 N N N 24.427 71.700 38.424 1.946   4.355  -3.408 ARG 8  CG   polymer 1 1 70  ? ? ? 
PRD_002261 C45  C45  C 0 1 N N N 24.855 73.160 38.623 0.637   4.238  -4.192 ARG 8  CD   polymer 1 1 71  ? ? ? 
PRD_002261 N12  N12  N 0 1 N N N 23.851 74.137 38.184 0.014   2.942  -3.911 ARG 8  NE   polymer 1 1 72  ? ? ? 
PRD_002261 C46  C46  C 0 1 N N N 23.699 74.668 36.926 -1.264  2.693  -4.330 ARG 8  CZ   polymer 1 1 73  ? ? ? 
PRD_002261 N13  N13  N 0 1 N N N 24.437 74.302 35.815 -1.942  3.628  -4.993 ARG 8  NH1  polymer 1 1 74  ? ? ? 
PRD_002261 N14  N14  N 1 1 N N N 22.736 75.587 36.746 -1.831  1.515  -4.074 ARG 8  NH2  polymer 1 1 75  ? ? ? 
PRD_002261 N15  N15  N 0 1 N N N 27.004 68.188 40.073 2.158   6.633  -1.002 ARG 9  N    polymer 1 1 76  ? ? ? 
PRD_002261 C47  C47  C 0 1 N N S 28.221 67.433 40.342 1.785   6.678  0.428  ARG 9  CA   polymer 1 1 77  ? ? ? 
PRD_002261 C48  C48  C 0 1 N N N 28.119 66.030 39.732 0.282   6.676  0.537  ARG 9  C    polymer 1 1 78  ? ? ? 
PRD_002261 O15  O15  O 0 1 N N N 29.088 65.548 39.166 -0.401  7.097  -0.373 ARG 9  O    polymer 1 1 79  ? ? ? 
PRD_002261 C49  C49  C 0 1 N N N 28.516 67.300 41.852 2.343   7.953  1.064  ARG 9  CB   polymer 1 1 80  ? ? ? 
PRD_002261 C50  C50  C 0 1 N N N 28.867 68.648 42.478 3.872   7.903  1.048  ARG 9  CG   polymer 1 1 81  ? ? ? 
PRD_002261 C51  C51  C 0 1 N N N 29.536 68.557 43.840 4.431   9.178  1.684  ARG 9  CD   polymer 1 1 82  ? ? ? 
PRD_002261 N16  N16  N 0 1 N N N 29.625 69.918 44.441 5.895   9.130  1.668  ARG 9  NE   polymer 1 1 83  ? ? ? 
PRD_002261 C52  C52  C 0 1 N N N 30.525 70.862 44.110 6.619   10.168 2.188  ARG 9  CZ   polymer 1 1 84  ? ? ? 
PRD_002261 N17  N17  N 0 1 N N N 31.490 70.652 43.191 5.992   11.222 2.707  ARG 9  NH1  polymer 1 1 85  ? ? ? 
PRD_002261 N18  N18  N 1 1 N N N 30.452 72.049 44.697 7.950   10.125 2.174  ARG 9  NH2  polymer 1 1 86  ? ? ? 
PRD_002261 N19  N19  N 0 1 N N N 26.919 65.448 39.767 -0.299  6.195  1.670  PHE 10 N    polymer 1 1 87  ? ? ? 
PRD_002261 C53  C53  C 0 1 N N S 26.679 64.105 39.246 -1.773  6.220  1.722  PHE 10 CA   polymer 1 1 88  ? ? ? 
PRD_002261 C54  C54  C 0 1 N N N 26.933 64.125 37.716 -2.251  5.096  2.605  PHE 10 C    polymer 1 1 89  ? ? ? 
PRD_002261 O16  O16  O 0 1 N N N 27.657 63.285 37.198 -1.504  4.586  3.413  PHE 10 O    polymer 1 1 90  ? ? ? 
PRD_002261 C55  C55  C 0 1 N N N 25.222 63.672 39.535 -2.339  6.040  0.312  PHE 10 CB   polymer 1 1 91  ? ? ? 
PRD_002261 C56  C56  C 0 1 Y N N 24.762 62.503 38.717 -1.930  4.693  -0.225 PHE 10 CG   polymer 1 1 92  ? ? ? 
PRD_002261 C57  C57  C 0 1 Y N N 25.432 61.289 38.806 -2.778  3.609  -0.090 PHE 10 CD1  polymer 1 1 93  ? ? ? 
PRD_002261 C58  C58  C 0 1 Y N N 23.599 62.597 37.887 -0.710  4.542  -0.857 PHE 10 CD2  polymer 1 1 94  ? ? ? 
PRD_002261 C59  C59  C 0 1 Y N N 25.068 60.216 37.992 -2.403  2.373  -0.583 PHE 10 CE1  polymer 1 1 95  ? ? ? 
PRD_002261 C60  C60  C 0 1 Y N N 23.196 61.503 37.119 -0.336  3.306  -1.350 PHE 10 CE2  polymer 1 1 96  ? ? ? 
PRD_002261 C61  C61  C 0 1 Y N N 23.933 60.324 37.157 -1.181  2.221  -1.211 PHE 10 CZ   polymer 1 1 97  ? ? ? 
PRD_002261 N20  N20  N 0 1 N N N 26.285 65.066 37.084 -3.539  4.663  2.480  TYR 11 N    polymer 1 1 98  ? ? ? 
PRD_002261 C62  C62  C 0 1 N N S 26.323 65.119 35.573 -3.943  3.564  3.382  TYR 11 CA   polymer 1 1 99  ? ? ? 
PRD_002261 C63  C63  C 0 1 N N N 27.796 65.285 35.156 -4.731  2.551  2.591  TYR 11 C    polymer 1 1 100 ? ? ? 
PRD_002261 O17  O17  O 0 1 N N N 28.323 64.740 34.161 -4.913  2.706  1.402  TYR 11 O    polymer 1 1 101 ? ? ? 
PRD_002261 C64  C64  C 0 1 N N N 25.518 66.328 35.125 -4.811  4.121  4.512  TYR 11 CB   polymer 1 1 102 ? ? ? 
PRD_002261 C65  C65  C 0 1 Y N N 25.534 66.501 33.585 -3.989  5.052  5.364  TYR 11 CG   polymer 1 1 103 ? ? ? 
PRD_002261 C66  C66  C 0 1 Y N N 24.677 65.725 32.823 -3.931  6.399  5.057  TYR 11 CD1  polymer 1 1 104 ? ? ? 
PRD_002261 C67  C67  C 0 1 Y N N 26.366 67.425 32.994 -3.298  4.560  6.456  TYR 11 CD2  polymer 1 1 105 ? ? ? 
PRD_002261 C68  C68  C 0 1 Y N N 24.679 65.798 31.413 -3.178  7.255  5.837  TYR 11 CE1  polymer 1 1 106 ? ? ? 
PRD_002261 C69  C69  C 0 1 Y N N 26.404 67.538 31.588 -2.544  5.412  7.240  TYR 11 CE2  polymer 1 1 107 ? ? ? 
PRD_002261 C70  C70  C 0 1 Y N N 25.527 66.758 30.846 -2.480  6.763  6.929  TYR 11 CZ   polymer 1 1 108 ? ? ? 
PRD_002261 O18  O18  O 0 1 N N N 25.579 66.908 29.440 -1.738  7.603  7.698  TYR 11 OH   polymer 1 1 109 ? ? ? 
PRD_002261 N21  N21  N 0 1 N N N 28.589 66.382 35.920 -5.235  1.461  3.231  85G 12 N    polymer 1 1 110 ? ? ? 
PRD_002261 C71  C71  C 0 1 N N S 30.025 66.646 35.572 -5.960  0.480  2.400  85G 12 CA   polymer 1 1 111 ? ? ? 
PRD_002261 C72  C72  C 0 1 N N N 30.923 65.457 35.716 -7.412  0.452  2.802  85G 12 C    polymer 1 1 112 ? ? ? 
PRD_002261 O19  O19  O 0 1 N N N 31.860 65.290 34.935 -7.748  0.875  3.888  85G 12 O    polymer 1 1 113 ? ? ? 
PRD_002261 C73  C73  C 0 1 N N N 30.559 67.761 36.400 -5.343  -0.904 2.615  85G 12 CB   polymer 1 1 114 ? ? ? 
PRD_002261 C74  C74  C 0 1 N N N 30.015 69.109 35.938 -5.089  -1.566 1.259  85G 12 CG   polymer 1 1 115 ? ? ? 
PRD_002261 C75  C75  C 0 1 N N N 30.273 70.141 37.023 -6.132  -2.625 1.014  85G 12 CD   polymer 1 1 116 ? ? ? 
PRD_002261 O20  O20  O 0 1 N N N 31.323 70.041 37.672 -7.170  -2.624 1.642  85G 12 OE1  polymer 1 1 117 ? ? ? 
PRD_002261 C76  C76  C 0 1 N N N 29.431 71.969 39.526 -4.545  -4.572 -1.711 85G 12 CK   polymer 1 1 118 ? ? ? 
PRD_002261 C77  C77  C 0 1 N N N 29.835 72.455 38.136 -4.596  -3.491 -0.629 85G 12 CY   polymer 1 1 119 ? ? ? 
PRD_002261 N22  N22  N 0 1 N N N 29.353 71.478 37.124 -5.892  -3.585 0.076  85G 12 NM   polymer 1 1 120 ? ? ? 
PRD_002261 N23  N23  N 0 1 N N N 30.525 64.432 36.708 -8.337  -0.041 1.955  ALA 13 N    polymer 1 1 121 ? ? ? 
PRD_002261 C78  C78  C 0 1 N N S 31.361 63.335 37.080 -9.748  -0.068 2.347  ALA 13 CA   polymer 1 1 122 ? ? ? 
PRD_002261 C79  C79  C 0 1 N N N 30.941 62.018 36.405 -10.461 -1.155 1.584  ALA 13 C    polymer 1 1 123 ? ? ? 
PRD_002261 O21  O21  O 0 1 N N N 31.515 60.970 36.726 -9.849  -1.840 0.792  ALA 13 O    polymer 1 1 124 ? ? ? 
PRD_002261 C80  C80  C 0 1 N N N 31.354 63.212 38.599 -10.391 1.284  2.029  ALA 13 CB   polymer 1 1 125 ? ? ? 
PRD_002261 N24  N24  N 0 1 N N N 29.936 62.052 35.509 -11.777 -1.366 1.782  LEU 14 N    polymer 1 1 126 ? ? ? 
PRD_002261 C81  C81  C 0 1 N N S 29.288 60.823 35.021 -12.469 -2.423 1.041  LEU 14 CA   polymer 1 1 127 ? ? ? 
PRD_002261 C82  C82  C 0 1 N N N 30.205 59.690 34.443 -13.936 -2.090 0.945  LEU 14 C    polymer 1 1 128 ? ? ? 
PRD_002261 O22  O22  O 0 1 N N N 29.967 58.433 34.622 -14.361 -1.071 1.446  LEU 14 O    polymer 1 1 129 ? ? ? 
PRD_002261 C83  C83  C 0 1 N N N 28.171 61.202 34.020 -12.295 -3.756 1.771  LEU 14 CB   polymer 1 1 130 ? ? ? 
PRD_002261 C84  C84  C 0 1 N N N 27.257 60.014 33.716 -10.818 -4.155 1.760  LEU 14 CG   polymer 1 1 131 ? ? ? 
PRD_002261 C85  C85  C 0 1 N N N 25.922 60.239 34.332 -10.626 -5.422 2.595  LEU 14 CD1  polymer 1 1 132 ? ? ? 
PRD_002261 C86  C86  C 0 1 N N N 27.083 59.776 32.226 -10.373 -4.420 0.320  LEU 14 CD2  polymer 1 1 133 ? ? ? 
PRD_002261 N25  N25  N 0 1 N N N 31.271 60.134 33.811 -14.776 -2.926 0.301  HIS 15 N    polymer 1 1 134 ? ? ? 
PRD_002261 C87  C87  C 0 1 N N S 32.311 59.246 33.392 -16.202 -2.603 0.208  HIS 15 CA   polymer 1 1 135 ? ? ? 
PRD_002261 C88  C88  C 0 1 N N N 33.507 58.983 34.340 -16.908 -3.082 1.450  HIS 15 C    polymer 1 1 136 ? ? ? 
PRD_002261 O23  O23  O 0 1 N N N 34.488 58.270 33.872 -16.284 -3.636 2.324  HIS 15 O    polymer 1 1 137 ? ? ? 
PRD_002261 C89  C89  C 0 1 N N N 32.811 59.669 31.965 -16.802 -3.293 -1.018 HIS 15 CB   polymer 1 1 138 ? ? ? 
PRD_002261 C90  C90  C 0 1 Y N N 31.803 59.507 30.868 -16.181 -2.725 -2.269 HIS 15 CG   polymer 1 1 139 ? ? ? 
PRD_002261 N26  N26  N 1 1 Y N N 31.340 58.273 30.484 -15.134 -3.238 -2.932 HIS 15 ND1  polymer 1 1 140 ? ? ? 
PRD_002261 C91  C91  C 0 1 Y N N 31.179 60.414 30.068 -16.585 -1.618 -2.920 HIS 15 CD2  polymer 1 1 141 ? ? ? 
PRD_002261 C92  C92  C 0 1 Y N N 30.439 58.413 29.533 -14.870 -2.487 -3.966 HIS 15 CE1  polymer 1 1 142 ? ? ? 
PRD_002261 N27  N27  N 0 1 Y N N 30.388 59.692 29.200 -15.752 -1.464 -3.995 HIS 15 NE2  polymer 1 1 143 ? ? ? 
PRD_002261 O24  O24  O 0 1 N Y N ?      ?      ?      -18.230 -2.893 1.586  HIS 15 OXT  polymer 1 1 144 ? ? ? 
PRD_002261 H1   H1   H 0 1 N N N 12.332 70.932 45.147 10.944  -2.278 5.664  SIN 1  H21  polymer 1 1 145 ? ? ? 
PRD_002261 H2   H2   H 0 1 N N N 12.144 69.936 43.664 9.372   -2.436 6.485  SIN 1  H22  polymer 1 1 146 ? ? ? 
PRD_002261 H3   H3   H 0 1 N N N 10.856 69.341 46.370 10.356  -4.089 8.049  SIN 1  H31  polymer 1 1 147 ? ? ? 
PRD_002261 H4   H4   H 0 1 N N N 10.046 70.150 44.985 11.927  -3.931 7.228  SIN 1  H32  polymer 1 1 148 ? ? ? 
PRD_002261 H5   H5   H 0 1 N Y N 9.520  66.512 45.112 12.148  -1.578 10.033 SIN 1  HO4  polymer 1 1 149 ? ? ? 
PRD_002261 H6   H6   H 0 1 N N N 14.383 69.749 43.600 9.096   -3.099 3.885  PHE 2  H    polymer 1 1 150 ? ? ? 
PRD_002261 H7   H7   H 0 1 N N N 15.751 67.777 45.395 9.825   -5.894 3.452  PHE 2  HA   polymer 1 1 151 ? ? ? 
PRD_002261 H8   H8   H 0 1 N N N 16.918 66.847 43.501 6.927   -5.000 3.790  PHE 2  HB2  polymer 1 1 152 ? ? ? 
PRD_002261 H9   H9   H 0 1 N N N 15.148 66.794 43.201 7.428   -6.576 3.131  PHE 2  HB3  polymer 1 1 153 ? ? ? 
PRD_002261 H10  H10  H 0 1 N N N 14.147 68.311 41.552 7.265   -4.469 6.135  PHE 2  HD1  polymer 1 1 154 ? ? ? 
PRD_002261 H11  H11  H 0 1 N N N 18.362 68.190 42.104 8.455   -8.248 4.557  PHE 2  HD2  polymer 1 1 155 ? ? ? 
PRD_002261 H12  H12  H 0 1 N N N 14.489 69.621 39.485 7.506   -5.348 8.422  PHE 2  HE1  polymer 1 1 156 ? ? ? 
PRD_002261 H13  H13  H 0 1 N N N 18.690 69.362 39.985 8.696   -9.127 6.844  PHE 2  HE2  polymer 1 1 157 ? ? ? 
PRD_002261 H14  H14  H 0 1 N N N 16.733 70.127 38.725 8.225   -7.676 8.777  PHE 2  HZ   polymer 1 1 158 ? ? ? 
PRD_002261 H15  H15  H 0 1 N N N 18.107 67.741 45.186 8.580   -6.577 1.188  ASN 3  H    polymer 1 1 159 ? ? ? 
PRD_002261 H16  H16  H 0 1 N N N 19.136 70.431 45.758 9.129   -4.412 -0.673 ASN 3  HA   polymer 1 1 160 ? ? ? 
PRD_002261 H17  H17  H 0 1 N N N 19.653 68.406 47.097 7.963   -7.201 -1.093 ASN 3  HB2  polymer 1 1 161 ? ? ? 
PRD_002261 H18  H18  H 0 1 N N N 20.430 67.672 45.654 8.435   -6.082 -2.393 ASN 3  HB3  polymer 1 1 162 ? ? ? 
PRD_002261 H19  H19  H 0 0 N N N 23.052 68.926 47.915 9.822   -8.463 -2.469 ASN 3  HD21 polymer 1 1 163 ? ? ? 
PRD_002261 H20  H20  H 0 0 N N N 21.638 67.954 48.155 11.374  -8.280 -1.853 ASN 3  HD22 polymer 1 1 164 ? ? ? 
PRD_002261 H21  H21  H 0 1 N N N 19.620 71.673 44.006 7.189   -4.243 -2.536 MET 4  H    polymer 1 1 165 ? ? ? 
PRD_002261 H22  H22  H 0 1 N N N 20.187 70.550 41.402 4.551   -4.317 -1.285 MET 4  HA   polymer 1 1 166 ? ? ? 
PRD_002261 H23  H23  H 0 1 N N N 19.052 72.709 41.609 5.901   -1.701 -2.084 MET 4  HB2  polymer 1 1 167 ? ? ? 
PRD_002261 H24  H24  H 0 1 N N N 20.548 73.432 42.291 4.171   -1.869 -1.702 MET 4  HB3  polymer 1 1 168 ? ? ? 
PRD_002261 H25  H25  H 0 1 N N N 20.365 74.024 39.925 4.752   -2.706 0.559  MET 4  HG2  polymer 1 1 169 ? ? ? 
PRD_002261 H26  H26  H 0 1 N N N 21.740 72.889 40.145 6.482   -2.538 0.177  MET 4  HG3  polymer 1 1 170 ? ? ? 
PRD_002261 H27  H27  H 0 1 N N N 17.582 71.811 38.434 6.808   -0.892 2.378  MET 4  HE1  polymer 1 1 171 ? ? ? 
PRD_002261 H28  H28  H 0 1 N N N 17.869 72.265 40.148 5.811   0.558  2.648  MET 4  HE2  polymer 1 1 172 ? ? ? 
PRD_002261 H29  H29  H 0 1 N N N 18.151 73.465 38.842 5.077   -1.060 2.760  MET 4  HE3  polymer 1 1 173 ? ? ? 
PRD_002261 H30  H30  H 0 1 N N N 22.417 71.940 43.982 2.948   -3.099 -3.076 85J 5  H    polymer 1 1 174 ? ? ? 
PRD_002261 H31  H31  H 0 1 N N N 24.716 72.068 42.255 3.573   -4.508 -5.557 85J 5  HA   polymer 1 1 175 ? ? ? 
PRD_002261 H32  H32  H 0 1 N N N 24.224 71.856 45.251 1.182   -3.261 -4.294 85J 5  H5   polymer 1 1 176 ? ? ? 
PRD_002261 H33  H33  H 0 1 N N N 25.889 71.680 44.602 1.254   -3.143 -6.069 85J 5  H6   polymer 1 1 177 ? ? ? 
PRD_002261 H34  H34  H 0 1 N N N 25.453 73.987 45.314 0.735   -5.332 -6.287 85J 5  H7   polymer 1 1 178 ? ? ? 
PRD_002261 H35  H35  H 0 1 N N N 24.043 74.075 44.205 2.066   -5.799 -5.202 85J 5  H8   polymer 1 1 179 ? ? ? 
PRD_002261 H36  H36  H 0 1 N N N 27.538 73.605 44.407 -1.010  -6.641 -5.417 85J 5  H9   polymer 1 1 180 ? ? ? 
PRD_002261 H37  H37  H 0 1 N N N 29.250 74.438 42.985 -2.405  -7.423 -3.639 85J 5  H10  polymer 1 1 181 ? ? ? 
PRD_002261 H38  H38  H 0 1 N N N 27.994 74.999 41.830 -1.269  -6.668 -2.494 85J 5  H11  polymer 1 1 182 ? ? ? 
PRD_002261 H39  H39  H 0 1 N N N 27.493 72.500 41.397 -2.263  -4.433 -3.667 85J 5  H12  polymer 1 1 183 ? ? ? 
PRD_002261 H40  H40  H 0 1 N N N 29.017 72.149 42.280 -3.668  -5.508 -3.863 85J 5  H13  polymer 1 1 184 ? ? ? 
PRD_002261 H41  H41  H 0 1 N N N 28.765 73.965 39.841 -3.062  -6.077 -1.292 85J 5  H15  polymer 1 1 185 ? ? ? 
PRD_002261 H42  H42  H 0 1 N N N 30.281 73.528 40.699 -2.424  -4.417 -1.364 85J 5  H16  polymer 1 1 186 ? ? ? 
PRD_002261 H43  H43  H 0 1 N N N 23.203 69.271 44.273 4.464   -1.463 -4.311 GLN 6  H    polymer 1 1 187 ? ? ? 
PRD_002261 H44  H44  H 0 1 N N N 25.444 67.515 43.932 5.448   -0.604 -6.819 GLN 6  HA   polymer 1 1 188 ? ? ? 
PRD_002261 H45  H45  H 0 1 N N N 23.319 67.478 45.593 3.812   1.299  -7.241 GLN 6  HB2  polymer 1 1 189 ? ? ? 
PRD_002261 H46  H46  H 0 1 N N N 22.674 66.422 44.291 3.154   -0.325 -7.552 GLN 6  HB3  polymer 1 1 190 ? ? ? 
PRD_002261 H47  H47  H 0 1 N N N 23.766 65.042 45.875 2.186   -0.313 -5.226 GLN 6  HG2  polymer 1 1 191 ? ? ? 
PRD_002261 H48  H48  H 0 1 N N N 24.785 65.119 44.398 2.731   1.372  -5.053 GLN 6  HG3  polymer 1 1 192 ? ? ? 
PRD_002261 H49  H49  H 0 0 N N N 26.571 67.684 46.923 -0.023  1.029  -4.849 GLN 6  HE21 polymer 1 1 193 ? ? ? 
PRD_002261 H50  H50  H 0 0 N N N 25.037 68.008 46.186 -0.804  1.460  -6.273 GLN 6  HE22 polymer 1 1 194 ? ? ? 
PRD_002261 H51  H51  H 0 1 N N N 22.374 68.094 42.210 4.284   2.343  -5.890 GLN 7  H    polymer 1 1 195 ? ? ? 
PRD_002261 H52  H52  H 0 1 N N N 22.694 65.993 40.268 5.831   2.507  -3.390 GLN 7  HA   polymer 1 1 196 ? ? ? 
PRD_002261 H53  H53  H 0 1 N N N 20.638 67.281 40.623 6.758   3.892  -5.948 GLN 7  HB2  polymer 1 1 197 ? ? ? 
PRD_002261 H54  H54  H 0 1 N N N 21.428 68.730 39.913 7.398   4.236  -4.323 GLN 7  HB3  polymer 1 1 198 ? ? ? 
PRD_002261 H55  H55  H 0 1 N N N 19.936 67.689 38.272 8.101   1.869  -4.100 GLN 7  HG2  polymer 1 1 199 ? ? ? 
PRD_002261 H56  H56  H 0 1 N N N 21.645 67.536 37.739 7.461   1.525  -5.725 GLN 7  HG3  polymer 1 1 200 ? ? ? 
PRD_002261 H57  H57  H 0 0 N N N 20.622 64.288 36.901 10.092  0.942  -5.663 GLN 7  HE21 polymer 1 1 201 ? ? ? 
PRD_002261 H58  H58  H 0 0 N N N 20.965 65.884 36.323 11.042  2.174  -6.297 GLN 7  HE22 polymer 1 1 202 ? ? ? 
PRD_002261 H59  H59  H 0 1 N N N 23.782 69.396 40.149 5.211   4.425  -2.149 ARG 8  H    polymer 1 1 203 ? ? ? 
PRD_002261 H60  H60  H 0 1 N N N 25.031 69.179 37.571 4.303   6.830  -3.000 ARG 8  HA   polymer 1 1 204 ? ? ? 
PRD_002261 H61  H61  H 0 1 N N N 25.716 70.917 39.948 1.815   6.505  -3.402 ARG 8  HB2  polymer 1 1 205 ? ? ? 
PRD_002261 H62  H62  H 0 1 N N N 26.474 71.072 38.327 2.859   5.836  -4.678 ARG 8  HB3  polymer 1 1 206 ? ? ? 
PRD_002261 H63  H63  H 0 1 N N N 24.204 71.524 37.361 2.644   3.590  -3.750 ARG 8  HG2  polymer 1 1 207 ? ? ? 
PRD_002261 H64  H64  H 0 1 N N N 23.530 71.495 39.026 1.747   4.216  -2.346 ARG 8  HG3  polymer 1 1 208 ? ? ? 
PRD_002261 H65  H65  H 0 1 N N N 25.051 73.321 39.693 -0.038  5.039  -3.892 ARG 8  HD2  polymer 1 1 209 ? ? ? 
PRD_002261 H66  H66  H 0 1 N N N 25.779 73.332 38.051 0.845   4.318  -5.259 ARG 8  HD3  polymer 1 1 210 ? ? ? 
PRD_002261 H67  H67  H 0 1 N N N 23.205 74.452 38.879 0.508   2.261  -3.428 ARG 8  HE   polymer 1 1 211 ? ? ? 
PRD_002261 H68  H68  H 0 0 N N N 24.243 74.718 34.927 -1.529  4.486  -5.179 ARG 8  HH11 polymer 1 1 212 ? ? ? 
PRD_002261 H69  H69  H 0 0 N N N 25.165 73.621 35.900 -2.849  3.452  -5.290 ARG 8  HH12 polymer 1 1 213 ? ? ? 
PRD_002261 H70  H70  H 0 0 N N N 22.579 75.975 35.838 -1.337  0.834  -3.591 ARG 8  HH21 polymer 1 1 214 ? ? ? 
PRD_002261 H71  H71  H 0 0 N N N 22.176 75.883 37.520 -2.737  1.338  -4.371 ARG 8  HH22 polymer 1 1 215 ? ? ? 
PRD_002261 H72  H72  H 0 1 N N N 26.424 68.474 40.836 1.605   7.032  -1.691 ARG 9  H    polymer 1 1 216 ? ? ? 
PRD_002261 H73  H73  H 0 1 N N N 29.073 67.947 39.874 2.190   5.805  0.939  ARG 9  HA   polymer 1 1 217 ? ? ? 
PRD_002261 H74  H74  H 0 1 N N N 27.626 66.894 42.355 2.002   8.820  0.499  ARG 9  HB2  polymer 1 1 218 ? ? ? 
PRD_002261 H75  H75  H 0 1 N N N 29.362 66.611 41.991 1.993   8.029  2.093  ARG 9  HB3  polymer 1 1 219 ? ? ? 
PRD_002261 H76  H76  H 0 1 N N N 29.549 69.176 41.795 4.214   7.036  1.613  ARG 9  HG2  polymer 1 1 220 ? ? ? 
PRD_002261 H77  H77  H 0 1 N N N 27.938 69.227 42.590 4.223   7.827  0.019  ARG 9  HG3  polymer 1 1 221 ? ? ? 
PRD_002261 H78  H78  H 0 1 N N N 28.943 67.904 44.497 4.090   10.045 1.119  ARG 9  HD2  polymer 1 1 222 ? ? ? 
PRD_002261 H79  H79  H 0 1 N N N 30.547 68.140 43.725 4.081   9.254  2.713  ARG 9  HD3  polymer 1 1 223 ? ? ? 
PRD_002261 H80  H80  H 0 1 N N N 28.959 70.149 45.151 6.351   8.362  1.290  ARG 9  HE   polymer 1 1 224 ? ? ? 
PRD_002261 H81  H81  H 0 0 N N N 32.132 71.384 42.964 5.023   11.254 2.718  ARG 9  HH11 polymer 1 1 225 ? ? ? 
PRD_002261 H82  H82  H 0 0 N N N 31.563 69.764 42.736 6.505   11.958 3.076  ARG 9  HH12 polymer 1 1 226 ? ? ? 
PRD_002261 H83  H83  H 0 0 N N N 31.105 72.767 44.456 8.406   9.357  1.795  ARG 9  HH21 polymer 1 1 227 ? ? ? 
PRD_002261 H84  H84  H 0 0 N N N 29.744 72.226 45.381 8.463   10.861 2.542  ARG 9  HH22 polymer 1 1 228 ? ? ? 
PRD_002261 H85  H85  H 0 1 N N N 26.153 65.952 40.166 0.231   5.852  2.406  PHE 10 H    polymer 1 1 229 ? ? ? 
PRD_002261 H86  H86  H 0 1 N N N 27.367 63.386 39.714 -2.107  7.173  2.132  PHE 10 HA   polymer 1 1 230 ? ? ? 
PRD_002261 H87  H87  H 0 1 N N N 25.145 63.402 40.599 -3.427  6.103  0.346  PHE 10 HB2  polymer 1 1 231 ? ? ? 
PRD_002261 H88  H88  H 0 1 N N N 24.559 64.524 39.324 -1.950  6.824  -0.338 PHE 10 HB3  polymer 1 1 232 ? ? ? 
PRD_002261 H89  H89  H 0 1 N N N 26.242 61.175 39.512 -3.733  3.728  0.400  PHE 10 HD1  polymer 1 1 233 ? ? ? 
PRD_002261 H90  H90  H 0 1 N N N 23.032 63.516 37.855 -0.050  5.390  -0.967 PHE 10 HD2  polymer 1 1 234 ? ? ? 
PRD_002261 H91  H91  H 0 1 N N N 25.651 59.307 38.000 -3.065  1.526  -0.477 PHE 10 HE1  polymer 1 1 235 ? ? ? 
PRD_002261 H92  H92  H 0 1 N N N 22.315 61.572 36.498 0.617   3.188  -1.844 PHE 10 HE2  polymer 1 1 236 ? ? ? 
PRD_002261 H93  H93  H 0 1 N N N 23.636 59.486 36.544 -0.888  1.255  -1.595 PHE 10 HZ   polymer 1 1 237 ? ? ? 
PRD_002261 H94  H94  H 0 1 N N N 25.765 65.749 37.597 -4.152  5.053  1.837  TYR 11 H    polymer 1 1 238 ? ? ? 
PRD_002261 H95  H95  H 0 1 N N N 25.907 64.197 35.142 -3.055  3.089  3.800  TYR 11 HA   polymer 1 1 239 ? ? ? 
PRD_002261 H96  H96  H 0 1 N N N 24.477 66.204 35.457 -5.654  4.666  4.088  TYR 11 HB2  polymer 1 1 240 ? ? ? 
PRD_002261 H97  H97  H 0 1 N N N 25.945 67.230 35.588 -5.181  3.299  5.125  TYR 11 HB3  polymer 1 1 241 ? ? ? 
PRD_002261 H98  H98  H 0 1 N N N 23.993 65.050 33.317 -4.475  6.782  4.206  TYR 11 HD1  polymer 1 1 242 ? ? ? 
PRD_002261 H99  H99  H 0 1 N N N 26.988 68.062 33.605 -3.349  3.509  6.697  TYR 11 HD2  polymer 1 1 243 ? ? ? 
PRD_002261 H100 H100 H 0 1 N N N 24.062 65.151 30.807 -3.133  8.307  5.595  TYR 11 HE1  polymer 1 1 244 ? ? ? 
PRD_002261 H101 H101 H 0 1 N N N 27.095 68.212 31.103 -2.006  5.028  8.093  TYR 11 HE2  polymer 1 1 245 ? ? ? 
PRD_002261 H102 H102 H 0 1 N N N 26.197 67.595 29.217 -2.225  7.995  8.436  TYR 11 HH   polymer 1 1 246 ? ? ? 
PRD_002261 H103 H103 H 0 1 N N N 28.143 66.911 36.642 -5.123  1.334  4.186  85G 12 H2   polymer 1 1 247 ? ? ? 
PRD_002261 H104 H104 H 0 1 N N N 30.059 66.964 34.519 -5.878  0.759  1.349  85G 12 HA   polymer 1 1 248 ? ? ? 
PRD_002261 H105 H105 H 0 1 N N N 30.269 67.599 37.449 -4.399  -0.801 3.151  85G 12 H6   polymer 1 1 249 ? ? ? 
PRD_002261 H106 H106 H 0 1 N N N 31.656 67.772 36.321 -6.027  -1.520 3.198  85G 12 H7   polymer 1 1 250 ? ? ? 
PRD_002261 H107 H107 H 0 1 N N N 30.522 69.414 35.010 -5.143  -0.814 0.472  85G 12 H8   polymer 1 1 251 ? ? ? 
PRD_002261 H108 H108 H 0 1 N N N 28.933 69.028 35.755 -4.100  -2.023 1.257  85G 12 H9   polymer 1 1 252 ? ? ? 
PRD_002261 H109 H109 H 0 1 N N N 28.477 71.425 39.469 -4.840  -4.143 -2.668 85G 12 H11  polymer 1 1 253 ? ? ? 
PRD_002261 H110 H110 H 0 1 N N N 30.209 71.305 39.931 -5.229  -5.380 -1.449 85G 12 H12  polymer 1 1 254 ? ? ? 
PRD_002261 H111 H111 H 0 1 N N N 30.930 72.537 38.078 -3.782  -3.644 0.079  85G 12 H13  polymer 1 1 255 ? ? ? 
PRD_002261 H112 H112 H 0 1 N N N 29.383 73.439 37.943 -4.498  -2.508 -1.091 85G 12 H14  polymer 1 1 256 ? ? ? 
PRD_002261 H113 H113 H 0 1 N N N 28.541 71.629 36.560 -6.533  -4.287 -0.118 85G 12 H15  polymer 1 1 257 ? ? ? 
PRD_002261 H114 H114 H 0 1 N N N 29.626 64.512 37.139 -8.068  -0.379 1.087  ALA 13 H    polymer 1 1 258 ? ? ? 
PRD_002261 H115 H115 H 0 1 N N N 32.393 63.552 36.768 -9.825  -0.264 3.416  ALA 13 HA   polymer 1 1 259 ? ? ? 
PRD_002261 H116 H116 H 0 1 N N N 31.994 62.370 38.902 -11.441 1.264  2.320  ALA 13 HB1  polymer 1 1 260 ? ? ? 
PRD_002261 H117 H117 H 0 1 N N N 31.737 64.142 39.044 -9.876  2.070  2.580  ALA 13 HB2  polymer 1 1 261 ? ? ? 
PRD_002261 H118 H118 H 0 1 N N N 30.326 63.035 38.948 -10.314 1.480  0.959  ALA 13 HB3  polymer 1 1 262 ? ? ? 
PRD_002261 H119 H119 H 0 1 N N N 29.621 62.937 35.165 -12.266 -0.818 2.416  LEU 14 H    polymer 1 1 263 ? ? ? 
PRD_002261 H120 H120 H 0 1 N N N 28.775 60.375 35.885 -12.048 -2.500 0.039  LEU 14 HA   polymer 1 1 264 ? ? ? 
PRD_002261 H121 H121 H 0 1 N N N 27.568 62.015 34.450 -12.636 -3.653 2.801  LEU 14 HB2  polymer 1 1 265 ? ? ? 
PRD_002261 H122 H122 H 0 1 N N N 28.634 61.545 33.083 -12.883 -4.524 1.269  LEU 14 HB3  polymer 1 1 266 ? ? ? 
PRD_002261 H123 H123 H 0 1 N N N 27.705 59.113 34.161 -10.221 -3.347 2.182  LEU 14 HG   polymer 1 1 267 ? ? ? 
PRD_002261 H124 H124 H 0 0 N N N 25.267 59.383 34.112 -11.224 -6.230 2.173  LEU 14 HD11 polymer 1 1 268 ? ? ? 
PRD_002261 H125 H125 H 0 0 N N N 26.034 60.344 35.421 -9.573  -5.706 2.587  LEU 14 HD12 polymer 1 1 269 ? ? ? 
PRD_002261 H126 H126 H 0 0 N N N 25.478 61.157 33.919 -10.943 -5.233 3.621  LEU 14 HD13 polymer 1 1 270 ? ? ? 
PRD_002261 H127 H127 H 0 0 N N N 26.419 58.914 32.067 -10.971 -5.228 -0.102 LEU 14 HD21 polymer 1 1 271 ? ? ? 
PRD_002261 H128 H128 H 0 0 N N N 26.641 60.670 31.761 -10.510 -3.517 -0.275 LEU 14 HD22 polymer 1 1 272 ? ? ? 
PRD_002261 H129 H129 H 0 0 N N N 28.063 59.573 31.770 -9.321  -4.704 0.312  LEU 14 HD23 polymer 1 1 273 ? ? ? 
PRD_002261 H130 H130 H 0 1 N N N 31.355 61.112 33.620 -14.436 -3.741 -0.100 HIS 15 H    polymer 1 1 274 ? ? ? 
PRD_002261 H131 H131 H 0 1 N N N 31.839 58.263 33.246 -16.324 -1.524 0.113  HIS 15 HA   polymer 1 1 275 ? ? ? 
PRD_002261 H132 H132 H 0 1 N N N 33.104 60.729 32.006 -16.601 -4.364 -0.967 HIS 15 HB2  polymer 1 1 276 ? ? ? 
PRD_002261 H133 H133 H 0 1 N N N 33.689 59.055 31.715 -17.878 -3.126 -1.039 HIS 15 HB3  polymer 1 1 277 ? ? ? 
PRD_002261 H134 H134 H 0 1 N N N 31.641 57.400 30.868 -14.649 -4.040 -2.682 HIS 15 HD1  polymer 1 1 278 ? ? ? 
PRD_002261 H135 H135 H 0 1 N N N 31.283 61.488 30.106 -17.408 -0.974 -2.646 HIS 15 HD2  polymer 1 1 279 ? ? ? 
PRD_002261 H136 H136 H 0 1 N N N 29.845 57.621 29.101 -14.079 -2.656 -4.681 HIS 15 HE1  polymer 1 1 280 ? ? ? 
PRD_002261 H137 H137 H 0 1 N N N 29.861 60.074 28.441 -15.790 -0.756 -4.656 HIS 15 HE2  polymer 1 1 281 ? ? ? 
PRD_002261 H138 H138 H 0 1 N Y N ?      ?      ?      -18.638 -3.217 2.400  HIS 15 HXT  polymer 1 1 282 ? ? ? 
# 
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_002261 C1  O1   DOUB N N 1   
PRD_002261 C1  C2   SING N N 2   
PRD_002261 C2  C3   SING N N 3   
PRD_002261 C2  H1   SING N N 4   
PRD_002261 C2  H2   SING N N 5   
PRD_002261 C3  C4   SING N N 6   
PRD_002261 C3  H3   SING N N 7   
PRD_002261 C3  H4   SING N N 8   
PRD_002261 C4  O2   DOUB N N 9   
PRD_002261 C4  O3   SING N N 10  
PRD_002261 O3  H5   SING N N 11  
PRD_002261 N1  C5   SING N N 12  
PRD_002261 N1  H6   SING N N 13  
PRD_002261 C5  C6   SING N N 14  
PRD_002261 C5  C7   SING N N 15  
PRD_002261 C5  H7   SING N N 16  
PRD_002261 C6  O4   DOUB N N 17  
PRD_002261 C7  C8   SING N N 18  
PRD_002261 C7  H8   SING N N 19  
PRD_002261 C7  H9   SING N N 20  
PRD_002261 C8  C9   DOUB Y N 21  
PRD_002261 C8  C10  SING Y N 22  
PRD_002261 C9  C11  SING Y N 23  
PRD_002261 C9  H10  SING N N 24  
PRD_002261 C10 C12  DOUB Y N 25  
PRD_002261 C10 H11  SING N N 26  
PRD_002261 C11 C13  DOUB Y N 27  
PRD_002261 C11 H12  SING N N 28  
PRD_002261 C12 C13  SING Y N 29  
PRD_002261 C12 H13  SING N N 30  
PRD_002261 C13 H14  SING N N 31  
PRD_002261 N2  C14  SING N N 32  
PRD_002261 N2  H15  SING N N 33  
PRD_002261 C14 C15  SING N N 34  
PRD_002261 C14 C16  SING N N 35  
PRD_002261 C14 H16  SING N N 36  
PRD_002261 C15 O5   DOUB N N 37  
PRD_002261 C16 C17  SING N N 38  
PRD_002261 C16 H17  SING N N 39  
PRD_002261 C16 H18  SING N N 40  
PRD_002261 C17 O6   DOUB N N 41  
PRD_002261 C17 N3   SING N N 42  
PRD_002261 N3  H19  SING N N 43  
PRD_002261 N3  H20  SING N N 44  
PRD_002261 N4  C18  SING N N 45  
PRD_002261 N4  H21  SING N N 46  
PRD_002261 C18 C19  SING N N 47  
PRD_002261 C18 C20  SING N N 48  
PRD_002261 C18 H22  SING N N 49  
PRD_002261 C19 O7   DOUB N N 50  
PRD_002261 C20 C21  SING N N 51  
PRD_002261 C20 H23  SING N N 52  
PRD_002261 C20 H24  SING N N 53  
PRD_002261 C21 S1   SING N N 54  
PRD_002261 C21 H25  SING N N 55  
PRD_002261 C21 H26  SING N N 56  
PRD_002261 S1  C22  SING N N 57  
PRD_002261 C22 H27  SING N N 58  
PRD_002261 C22 H28  SING N N 59  
PRD_002261 C22 H29  SING N N 60  
PRD_002261 C30 C29  SING N N 61  
PRD_002261 C29 C28  SING N N 62  
PRD_002261 O9  C27  DOUB N N 63  
PRD_002261 O8  C24  DOUB N N 64  
PRD_002261 C28 N6   SING N N 65  
PRD_002261 C24 C23  SING N N 66  
PRD_002261 C23 N5   SING N N 67  
PRD_002261 C23 C25  SING N N 68  
PRD_002261 C27 N6   SING N N 69  
PRD_002261 C27 C26  SING N N 70  
PRD_002261 C26 C25  SING N N 71  
PRD_002261 N5  H30  SING N N 72  
PRD_002261 C23 H31  SING N N 73  
PRD_002261 C25 H32  SING N N 74  
PRD_002261 C25 H33  SING N N 75  
PRD_002261 C26 H34  SING N N 76  
PRD_002261 C26 H35  SING N N 77  
PRD_002261 N6  H36  SING N N 78  
PRD_002261 C28 H37  SING N N 79  
PRD_002261 C28 H38  SING N N 80  
PRD_002261 C29 H39  SING N N 81  
PRD_002261 C29 H40  SING N N 82  
PRD_002261 C30 H41  SING N N 83  
PRD_002261 C30 H42  SING N N 84  
PRD_002261 N7  C31  SING N N 85  
PRD_002261 N7  H43  SING N N 86  
PRD_002261 C31 C32  SING N N 87  
PRD_002261 C31 C33  SING N N 88  
PRD_002261 C31 H44  SING N N 89  
PRD_002261 C32 O10  DOUB N N 90  
PRD_002261 C33 C34  SING N N 91  
PRD_002261 C33 H45  SING N N 92  
PRD_002261 C33 H46  SING N N 93  
PRD_002261 C34 C35  SING N N 94  
PRD_002261 C34 H47  SING N N 95  
PRD_002261 C34 H48  SING N N 96  
PRD_002261 C35 O11  DOUB N N 97  
PRD_002261 C35 N8   SING N N 98  
PRD_002261 N8  H49  SING N N 99  
PRD_002261 N8  H50  SING N N 100 
PRD_002261 N9  C36  SING N N 101 
PRD_002261 N9  H51  SING N N 102 
PRD_002261 C36 C37  SING N N 103 
PRD_002261 C36 C38  SING N N 104 
PRD_002261 C36 H52  SING N N 105 
PRD_002261 C37 O12  DOUB N N 106 
PRD_002261 C38 C39  SING N N 107 
PRD_002261 C38 H53  SING N N 108 
PRD_002261 C38 H54  SING N N 109 
PRD_002261 C39 C40  SING N N 110 
PRD_002261 C39 H55  SING N N 111 
PRD_002261 C39 H56  SING N N 112 
PRD_002261 C40 O13  DOUB N N 113 
PRD_002261 C40 N10  SING N N 114 
PRD_002261 N10 H57  SING N N 115 
PRD_002261 N10 H58  SING N N 116 
PRD_002261 N11 C41  SING N N 117 
PRD_002261 N11 H59  SING N N 118 
PRD_002261 C41 C42  SING N N 119 
PRD_002261 C41 C43  SING N N 120 
PRD_002261 C41 H60  SING N N 121 
PRD_002261 C42 O14  DOUB N N 122 
PRD_002261 C43 C44  SING N N 123 
PRD_002261 C43 H61  SING N N 124 
PRD_002261 C43 H62  SING N N 125 
PRD_002261 C44 C45  SING N N 126 
PRD_002261 C44 H63  SING N N 127 
PRD_002261 C44 H64  SING N N 128 
PRD_002261 C45 N12  SING N N 129 
PRD_002261 C45 H65  SING N N 130 
PRD_002261 C45 H66  SING N N 131 
PRD_002261 N12 C46  SING N N 132 
PRD_002261 N12 H67  SING N N 133 
PRD_002261 C46 N13  SING N N 134 
PRD_002261 C46 N14  DOUB N N 135 
PRD_002261 N13 H68  SING N N 136 
PRD_002261 N13 H69  SING N N 137 
PRD_002261 N14 H70  SING N N 138 
PRD_002261 N14 H71  SING N N 139 
PRD_002261 N15 C47  SING N N 140 
PRD_002261 N15 H72  SING N N 141 
PRD_002261 C47 C48  SING N N 142 
PRD_002261 C47 C49  SING N N 143 
PRD_002261 C47 H73  SING N N 144 
PRD_002261 C48 O15  DOUB N N 145 
PRD_002261 C49 C50  SING N N 146 
PRD_002261 C49 H74  SING N N 147 
PRD_002261 C49 H75  SING N N 148 
PRD_002261 C50 C51  SING N N 149 
PRD_002261 C50 H76  SING N N 150 
PRD_002261 C50 H77  SING N N 151 
PRD_002261 C51 N16  SING N N 152 
PRD_002261 C51 H78  SING N N 153 
PRD_002261 C51 H79  SING N N 154 
PRD_002261 N16 C52  SING N N 155 
PRD_002261 N16 H80  SING N N 156 
PRD_002261 C52 N17  SING N N 157 
PRD_002261 C52 N18  DOUB N N 158 
PRD_002261 N17 H81  SING N N 159 
PRD_002261 N17 H82  SING N N 160 
PRD_002261 N18 H83  SING N N 161 
PRD_002261 N18 H84  SING N N 162 
PRD_002261 N19 C53  SING N N 163 
PRD_002261 N19 H85  SING N N 164 
PRD_002261 C53 C54  SING N N 165 
PRD_002261 C53 C55  SING N N 166 
PRD_002261 C53 H86  SING N N 167 
PRD_002261 C54 O16  DOUB N N 168 
PRD_002261 C55 C56  SING N N 169 
PRD_002261 C55 H87  SING N N 170 
PRD_002261 C55 H88  SING N N 171 
PRD_002261 C56 C57  DOUB Y N 172 
PRD_002261 C56 C58  SING Y N 173 
PRD_002261 C57 C59  SING Y N 174 
PRD_002261 C57 H89  SING N N 175 
PRD_002261 C58 C60  DOUB Y N 176 
PRD_002261 C58 H90  SING N N 177 
PRD_002261 C59 C61  DOUB Y N 178 
PRD_002261 C59 H91  SING N N 179 
PRD_002261 C60 C61  SING Y N 180 
PRD_002261 C60 H92  SING N N 181 
PRD_002261 C61 H93  SING N N 182 
PRD_002261 N20 C62  SING N N 183 
PRD_002261 N20 H94  SING N N 184 
PRD_002261 C62 C63  SING N N 185 
PRD_002261 C62 C64  SING N N 186 
PRD_002261 C62 H95  SING N N 187 
PRD_002261 C63 O17  DOUB N N 188 
PRD_002261 C64 C65  SING N N 189 
PRD_002261 C64 H96  SING N N 190 
PRD_002261 C64 H97  SING N N 191 
PRD_002261 C65 C66  DOUB Y N 192 
PRD_002261 C65 C67  SING Y N 193 
PRD_002261 C66 C68  SING Y N 194 
PRD_002261 C66 H98  SING N N 195 
PRD_002261 C67 C69  DOUB Y N 196 
PRD_002261 C67 H99  SING N N 197 
PRD_002261 C68 C70  DOUB Y N 198 
PRD_002261 C68 H100 SING N N 199 
PRD_002261 C69 C70  SING Y N 200 
PRD_002261 C69 H101 SING N N 201 
PRD_002261 C70 O18  SING N N 202 
PRD_002261 O18 H102 SING N N 203 
PRD_002261 O19 C72  DOUB N N 204 
PRD_002261 C71 C72  SING N N 205 
PRD_002261 C71 N21  SING N N 206 
PRD_002261 C71 C73  SING N N 207 
PRD_002261 C74 C73  SING N N 208 
PRD_002261 C74 C75  SING N N 209 
PRD_002261 C75 N22  SING N N 210 
PRD_002261 C75 O20  DOUB N N 211 
PRD_002261 N22 C77  SING N N 212 
PRD_002261 C77 C76  SING N N 213 
PRD_002261 N21 H103 SING N N 214 
PRD_002261 C71 H104 SING N N 215 
PRD_002261 C73 H105 SING N N 216 
PRD_002261 C73 H106 SING N N 217 
PRD_002261 C74 H107 SING N N 218 
PRD_002261 C74 H108 SING N N 219 
PRD_002261 C76 H109 SING N N 220 
PRD_002261 C76 H110 SING N N 221 
PRD_002261 C77 H111 SING N N 222 
PRD_002261 C77 H112 SING N N 223 
PRD_002261 N22 H113 SING N N 224 
PRD_002261 N23 C78  SING N N 225 
PRD_002261 N23 H114 SING N N 226 
PRD_002261 C78 C79  SING N N 227 
PRD_002261 C78 C80  SING N N 228 
PRD_002261 C78 H115 SING N N 229 
PRD_002261 C79 O21  DOUB N N 230 
PRD_002261 C80 H116 SING N N 231 
PRD_002261 C80 H117 SING N N 232 
PRD_002261 C80 H118 SING N N 233 
PRD_002261 N24 C81  SING N N 234 
PRD_002261 N24 H119 SING N N 235 
PRD_002261 C81 C82  SING N N 236 
PRD_002261 C81 C83  SING N N 237 
PRD_002261 C81 H120 SING N N 238 
PRD_002261 C82 O22  DOUB N N 239 
PRD_002261 C83 C84  SING N N 240 
PRD_002261 C83 H121 SING N N 241 
PRD_002261 C83 H122 SING N N 242 
PRD_002261 C84 C85  SING N N 243 
PRD_002261 C84 C86  SING N N 244 
PRD_002261 C84 H123 SING N N 245 
PRD_002261 C85 H124 SING N N 246 
PRD_002261 C85 H125 SING N N 247 
PRD_002261 C85 H126 SING N N 248 
PRD_002261 C86 H127 SING N N 249 
PRD_002261 C86 H128 SING N N 250 
PRD_002261 C86 H129 SING N N 251 
PRD_002261 N25 C87  SING N N 252 
PRD_002261 N25 H130 SING N N 253 
PRD_002261 C87 C88  SING N N 254 
PRD_002261 C87 C89  SING N N 255 
PRD_002261 C87 H131 SING N N 256 
PRD_002261 C88 O23  DOUB N N 257 
PRD_002261 C88 O24  SING N N 258 
PRD_002261 C89 C90  SING N N 259 
PRD_002261 C89 H132 SING N N 260 
PRD_002261 C89 H133 SING N N 261 
PRD_002261 C90 N26  SING Y N 262 
PRD_002261 C90 C91  DOUB Y N 263 
PRD_002261 N26 C92  DOUB Y N 264 
PRD_002261 N26 H134 SING N N 265 
PRD_002261 C91 N27  SING Y N 266 
PRD_002261 C91 H135 SING N N 267 
PRD_002261 C92 N27  SING Y N 268 
PRD_002261 C92 H136 SING N N 269 
PRD_002261 N27 H137 SING N N 270 
PRD_002261 O24 H138 SING N N 271 
PRD_002261 C1  N1   SING N N 272 
PRD_002261 C6  N2   SING N N 273 
PRD_002261 C15 N4   SING N N 274 
PRD_002261 C19 N5   SING N N 275 
PRD_002261 C24 N7   SING N N 276 
PRD_002261 C30 C76  SING N N 277 
PRD_002261 C32 N9   SING N N 278 
PRD_002261 C37 N11  SING N N 279 
PRD_002261 C42 N15  SING N N 280 
PRD_002261 C48 N19  SING N N 281 
PRD_002261 C54 N20  SING N N 282 
PRD_002261 C63 N21  SING N N 283 
PRD_002261 C72 N23  SING N N 284 
PRD_002261 C79 N24  SING N N 285 
PRD_002261 C82 N25  SING N N 286 
# 
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_002261 InChI            InChI                1.06  
;InChI=1S/C92H135N27O24S/c1-50(2)42-64(85(137)119-69(90(142)143)46-55-48-100-49-105-55)115-77(129)51(3)106-78(130)61-28-32-73(124)101-37-12-7-13-38-102-74(125)33-29-62(112-84(136)63(36-41-144-4)114-89(141)68(47-72(95)123)118-86(138)65(43-52-16-8-5-9-17-52)107-75(126)34-35-76(127)128)83(135)111-60(27-31-71(94)122)82(134)110-59(26-30-70(93)121)81(133)109-57(20-14-39-103-91(96)97)79(131)108-58(21-15-40-104-92(98)99)80(132)116-66(44-53-18-10-6-11-19-53)88(140)117-67(87(139)113-61)45-54-22-24-56(120)25-23-54/h5-6,8-11,16-19,22-25,48-51,57-69,120H,7,12-15,20-21,26-47H2,1-4H3,(H2,93,121)(H2,94,122)(H2,95,123)(H,100,105)(H,101,124)(H,102,125)(H,106,130)(H,107,126)(H,108,131)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,139)(H,114,141)(H,115,129)(H,116,132)(H,117,140)(H,118,138)(H,119,137)(H,127,128)(H,142,143)(H4,96,97,103)(H4,98,99,104)/p+3/t51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
;
PRD_002261 InChIKey         InChI                1.06  PVMDJMNTJZNMPN-GBLLCQCRSA-Q 
PRD_002261 SMILES_CANONICAL CACTVS               3.385 "CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[C@H]2CCC(=O)NCCCCCNC(=O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O" 
PRD_002261 SMILES           CACTVS               3.385 "CSCC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N[CH]2CCC(=O)NCCCCCNC(=O)CC[CH](NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCC(N)=O)NC2=O)C(=O)N[CH](C)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O" 
PRD_002261 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H]2CCC(=O)NCCCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)O" 
PRD_002261 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)C(C)NC(=O)C2CCC(=O)NCCCCCNC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)Cc4ccccc4)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)N)CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(Cc5ccccc5)NC(=O)CCC(=O)O" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002261 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "[[3-[(2~{S},5~{S},8~{S},11~{S},14~{S},17~{S},20~{S},34~{S})-8-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-34-[[(2~{S})-2-[[(2~{S})-4-azanyl-4-oxidanylidene-2-[[(2~{S})-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-2,5-bis(3-azanyl-3-oxidanylidene-propyl)-17-[(4-hydroxyphenyl)methyl]-20-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-3,6,9,12,15,18,23,31,35-nonakis(oxidanylidene)-14-(phenylmethyl)-1,4,7,10,13,16,19,24,30-nonazacyclopentatriacont-11-yl]propylamino]-azanyl-methylidene]azanium" 
# 
