data_PRDCC_002516
# 
_chem_comp.id                                    PRD_002516 
_chem_comp.name                                  "cyclic peptide inhibitor 1" 
_chem_comp.formula                               "C111 H132 N23 O30 S" 
_chem_comp.formula_weight                        2300.437 
_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_002516 N1   N1   N 0 1 N N N 154.624 170.158 176.872 11.221  0.124   1.128  DTY 1  N    polymer 1 1 1   ? ? ? 
PRD_002516 C1   C1   C 0 1 N N R 153.733 171.112 177.606 10.903  1.287   0.275  DTY 1  CA   polymer 1 1 2   ? ? ? 
PRD_002516 C2   C2   C 0 1 N N N 154.089 171.116 179.093 10.366  2.401   1.136  DTY 1  C    polymer 1 1 3   ? ? ? 
PRD_002516 O1   O1   O 0 1 N N N 153.201 171.218 179.937 10.311  2.279   2.342  DTY 1  O    polymer 1 1 4   ? ? ? 
PRD_002516 C3   C3   C 0 1 N N N 153.791 172.504 176.964 12.172  1.759   -0.439 DTY 1  CB   polymer 1 1 5   ? ? ? 
PRD_002516 C4   C4   C 0 1 Y N N 152.485 172.947 176.353 12.673  0.667   -1.347 DTY 1  CG   polymer 1 1 6   ? ? ? 
PRD_002516 C5   C5   C 0 1 Y N N 151.922 172.255 175.291 12.294  0.646   -2.677 DTY 1  CD1  polymer 1 1 7   ? ? ? 
PRD_002516 C6   C6   C 0 1 Y N N 151.794 174.044 176.850 13.517  -0.310  -0.852 DTY 1  CD2  polymer 1 1 8   ? ? ? 
PRD_002516 C7   C7   C 0 1 Y N N 150.716 172.643 174.730 12.752  -0.354  -3.512 DTY 1  CE1  polymer 1 1 9   ? ? ? 
PRD_002516 C8   C8   C 0 1 Y N N 150.588 174.449 176.298 13.979  -1.313  -1.683 DTY 1  CE2  polymer 1 1 10  ? ? ? 
PRD_002516 C9   C9   C 0 1 Y N N 150.047 173.746 175.236 13.594  -1.339  -3.016 DTY 1  CZ   polymer 1 1 11  ? ? ? 
PRD_002516 O2   O2   O 0 1 N N N 148.858 174.140 174.693 14.046  -2.324  -3.836 DTY 1  OH   polymer 1 1 12  ? ? ? 
PRD_002516 N2   N2   N 0 1 N N N 155.391 171.032 179.396 9.942   3.546   0.534  PHE 2  N    polymer 1 1 13  ? ? ? 
PRD_002516 C10  C10  C 0 1 N N S 155.863 170.660 180.722 9.417   4.611   1.410  PHE 2  CA   polymer 1 1 14  ? ? ? 
PRD_002516 C11  C11  C 0 1 N N N 156.120 171.928 181.548 8.672   5.608   0.559  PHE 2  C    polymer 1 1 15  ? ? ? 
PRD_002516 O3   O3   O 0 1 N N N 155.894 173.043 181.034 8.591   5.448   -0.640 PHE 2  O    polymer 1 1 16  ? ? ? 
PRD_002516 C12  C12  C 0 1 N N N 157.116 169.786 180.604 10.576  5.309   2.123  PHE 2  CB   polymer 1 1 17  ? ? ? 
PRD_002516 C13  C13  C 0 1 Y N N 157.120 168.555 181.478 11.257  4.334   3.048  PHE 2  CG   polymer 1 1 18  ? ? ? 
PRD_002516 C14  C14  C 0 1 Y N N 156.157 167.568 181.315 12.308  3.563   2.589  PHE 2  CD1  polymer 1 1 19  ? ? ? 
PRD_002516 C15  C15  C 0 1 Y N N 158.100 168.364 182.445 10.834  4.215   4.359  PHE 2  CD2  polymer 1 1 20  ? ? ? 
PRD_002516 C16  C16  C 0 1 Y N N 156.159 166.433 182.111 12.932  2.668   3.438  PHE 2  CE1  polymer 1 1 21  ? ? ? 
PRD_002516 C17  C17  C 0 1 Y N N 158.104 167.227 183.238 11.458  3.321   5.208  PHE 2  CE2  polymer 1 1 22  ? ? ? 
PRD_002516 C18  C18  C 0 1 Y N N 157.133 166.262 183.070 12.506  2.546   4.747  PHE 2  CZ   polymer 1 1 23  ? ? ? 
PRD_002516 N3   N3   N 0 1 N N N 156.566 171.750 182.795 8.090   6.689   1.148  TRP 3  N    polymer 1 1 24  ? ? ? 
PRD_002516 C19  C19  C 0 1 N N S 157.001 172.846 183.702 7.373   7.615   0.247  TRP 3  CA   polymer 1 1 25  ? ? ? 
PRD_002516 C20  C20  C 0 1 N N N 158.418 173.293 183.324 6.203   8.208   0.987  TRP 3  C    polymer 1 1 26  ? ? ? 
PRD_002516 O4   O4   O 0 1 N N N 159.292 172.408 183.204 6.097   8.060   2.187  TRP 3  O    polymer 1 1 27  ? ? ? 
PRD_002516 C21  C21  C 0 1 N N N 156.942 172.419 185.175 6.869   6.849   -0.979 TRP 3  CB   polymer 1 1 28  ? ? ? 
PRD_002516 C22  C22  C 0 1 Y N N 157.420 173.492 186.103 6.012   7.758   -1.821 TRP 3  CG   polymer 1 1 29  ? ? ? 
PRD_002516 C23  C23  C 0 1 Y N N 158.616 173.535 186.764 4.681   7.679   -1.981 TRP 3  CD1  polymer 1 1 30  ? ? ? 
PRD_002516 C24  C24  C 0 1 Y N N 156.734 174.710 186.440 6.471   8.900   -2.615 TRP 3  CD2  polymer 1 1 31  ? ? ? 
PRD_002516 N4   N4   N 0 1 Y N N 158.714 174.686 187.497 4.252   8.673   -2.818 TRP 3  NE1  polymer 1 1 32  ? ? ? 
PRD_002516 C25  C25  C 0 1 Y N N 157.576 175.422 187.321 5.322   9.438   -3.224 TRP 3  CE2  polymer 1 1 33  ? ? ? 
PRD_002516 C26  C26  C 0 1 Y N N 155.493 175.261 186.095 7.719   9.482   -2.847 TRP 3  CE3  polymer 1 1 34  ? ? ? 
PRD_002516 C27  C27  C 0 1 Y N N 157.213 176.654 187.861 5.446   10.549  -4.052 TRP 3  CZ2  polymer 1 1 35  ? ? ? 
PRD_002516 C28  C28  C 0 1 Y N N 155.136 176.481 186.629 7.818   10.573  -3.664 TRP 3  CZ3  polymer 1 1 36  ? ? ? 
PRD_002516 C29  C29  C 0 1 Y N N 155.989 177.163 187.499 6.687   11.108  -4.266 TRP 3  CH2  polymer 1 1 37  ? ? ? 
PRD_002516 N5   N5   N 0 1 N N N 158.634 174.609 183.188 5.268   8.912   0.295  GLY 4  N    polymer 1 1 38  ? ? ? 
PRD_002516 C30  C30  C 0 1 N N N 159.946 175.247 182.949 4.150   9.478   1.075  GLY 4  CA   polymer 1 1 39  ? ? ? 
PRD_002516 C31  C31  C 0 1 N N N 160.742 174.568 181.845 2.947   9.617   0.178  GLY 4  C    polymer 1 1 40  ? ? ? 
PRD_002516 O5   O5   O 0 1 N N N 161.979 174.476 181.986 3.050   9.451   -1.019 GLY 4  O    polymer 1 1 41  ? ? ? 
PRD_002516 N6   N6   N 0 1 N N N 160.055 174.108 180.791 1.743   9.931   0.733  ASN 5  N    polymer 1 1 42  ? ? ? 
PRD_002516 C32  C32  C 0 1 N N S 160.632 173.380 179.629 0.604   10.051  -0.200 ASN 5  CA   polymer 1 1 43  ? ? ? 
PRD_002516 C33  C33  C 0 1 N N N 159.963 173.887 178.348 -0.669  9.753   0.549  ASN 5  C    polymer 1 1 44  ? ? ? 
PRD_002516 O6   O6   O 0 1 N N N 158.847 173.422 178.036 -0.654  9.615   1.754  ASN 5  O    polymer 1 1 45  ? ? ? 
PRD_002516 C34  C34  C 0 1 N N N 160.469 171.860 179.751 0.771   9.050   -1.345 ASN 5  CB   polymer 1 1 46  ? ? ? 
PRD_002516 C35  C35  C 0 1 N N N 161.613 171.182 180.475 0.996   7.671   -0.778 ASN 5  CG   polymer 1 1 47  ? ? ? 
PRD_002516 O7   O7   O 0 1 N N N 162.420 170.494 179.856 0.930   7.490   0.419  ASN 5  OD1  polymer 1 1 48  ? ? ? 
PRD_002516 N7   N7   N 0 1 N N N 161.688 171.365 181.784 1.269   6.640   -1.602 ASN 5  ND2  polymer 1 1 49  ? ? ? 
PRD_002516 N8   N8   N 0 1 N N N 160.621 174.819 177.655 -1.836  9.642   -0.141 LEU 6  N    polymer 1 1 50  ? ? ? 
PRD_002516 C36  C36  C 0 1 N N S 160.367 175.129 176.223 -3.049  9.348   0.646  LEU 6  CA   polymer 1 1 51  ? ? ? 
PRD_002516 C37  C37  C 0 1 N N N 161.488 174.476 175.395 -4.053  8.659   -0.242 LEU 6  C    polymer 1 1 52  ? ? ? 
PRD_002516 O8   O8   O 0 1 N N N 162.018 175.130 174.473 -3.862  8.573   -1.436 LEU 6  O    polymer 1 1 53  ? ? ? 
PRD_002516 C38  C38  C 0 1 N N N 160.277 176.651 176.041 -3.645  10.654  1.176  LEU 6  CB   polymer 1 1 54  ? ? ? 
PRD_002516 C39  C39  C 0 1 N N N 159.332 177.144 174.940 -4.818  10.339  2.106  LEU 6  CG   polymer 1 1 55  ? ? ? 
PRD_002516 C40  C40  C 0 1 N N N 157.875 176.876 175.296 -4.314  9.541   3.310  LEU 6  CD1  polymer 1 1 56  ? ? ? 
PRD_002516 C41  C41  C 0 1 N N N 159.541 178.626 174.670 -5.450  11.646  2.589  LEU 6  CD2  polymer 1 1 57  ? ? ? 
PRD_002516 N9   N9   N 0 1 N N N 161.846 173.232 175.747 -5.179  8.134   0.318  HIS 7  N    polymer 1 1 58  ? ? ? 
PRD_002516 C42  C42  C 0 1 N N S 162.687 172.302 174.949 -6.123  7.475   -0.609 HIS 7  CA   polymer 1 1 59  ? ? ? 
PRD_002516 C43  C43  C 0 1 N N N 161.781 171.561 173.965 -6.921  6.451   0.156  HIS 7  C    polymer 1 1 60  ? ? ? 
PRD_002516 O9   O9   O 0 1 N N N 160.786 170.971 174.432 -6.851  6.395   1.365  HIS 7  O    polymer 1 1 61  ? ? ? 
PRD_002516 C44  C44  C 0 1 N N N 163.407 171.274 175.837 -5.343  6.784   -1.730 HIS 7  CB   polymer 1 1 62  ? ? ? 
PRD_002516 C45  C45  C 0 1 Y N N 164.640 171.780 176.503 -4.339  5.834   -1.131 HIS 7  CG   polymer 1 1 63  ? ? ? 
PRD_002516 N10  N10  N 1 1 Y N N 165.752 172.183 175.790 -4.537  4.530   -0.884 HIS 7  ND1  polymer 1 1 64  ? ? ? 
PRD_002516 C46  C46  C 0 1 Y N N 164.954 171.917 177.809 -3.083  6.143   -0.755 HIS 7  CD2  polymer 1 1 65  ? ? ? 
PRD_002516 C47  C47  C 0 1 Y N N 166.694 172.566 176.629 -3.453  4.021   -0.364 HIS 7  CE1  polymer 1 1 66  ? ? ? 
PRD_002516 N11  N11  N 0 1 Y N N 166.228 172.413 177.875 -2.521  4.994   -0.267 HIS 7  NE2  polymer 1 1 67  ? ? ? 
PRD_002516 N12  N12  N 0 1 N N N 162.112 171.582 172.672 -7.722  5.590   -0.529 TRP 8  N    polymer 1 1 68  ? ? ? 
PRD_002516 C48  C48  C 0 1 N N S 161.370 170.826 171.630 -8.482  4.610   0.271  TRP 8  CA   polymer 1 1 69  ? ? ? 
PRD_002516 C49  C49  C 0 1 N N N 161.751 169.347 171.718 -8.785  3.409   -0.588 TRP 8  C    polymer 1 1 70  ? ? ? 
PRD_002516 O10  O10  O 0 1 N N N 162.945 169.039 171.534 -8.553  3.429   -1.778 TRP 8  O    polymer 1 1 71  ? ? ? 
PRD_002516 C50  C50  C 0 1 N N N 161.624 171.378 170.226 -9.791  5.242   0.748  TRP 8  CB   polymer 1 1 72  ? ? ? 
PRD_002516 C51  C51  C 0 1 Y N N 160.702 170.767 169.220 -9.486  6.375   1.694  TRP 8  CG   polymer 1 1 73  ? ? ? 
PRD_002516 C52  C52  C 0 1 Y N N 161.023 169.902 168.216 -9.444  6.308   3.034  TRP 8  CD1  polymer 1 1 74  ? ? ? 
PRD_002516 C53  C53  C 0 1 Y N N 159.274 170.926 169.171 -9.173  7.758   1.325  TRP 8  CD2  polymer 1 1 75  ? ? ? 
PRD_002516 N13  N13  N 0 1 Y N N 159.897 169.537 167.527 -9.136  7.535   3.553  TRP 8  NE1  polymer 1 1 76  ? ? ? 
PRD_002516 C54  C54  C 0 1 Y N N 158.809 170.148 168.089 -8.964  8.445   2.534  TRP 8  CE2  polymer 1 1 77  ? ? ? 
PRD_002516 C55  C55  C 0 1 Y N N 158.347 171.659 169.922 -9.060  8.436   0.109  TRP 8  CE3  polymer 1 1 78  ? ? ? 
PRD_002516 C56  C56  C 0 1 Y N N 157.459 170.088 167.741 -8.644  9.799   2.502  TRP 8  CZ2  polymer 1 1 79  ? ? ? 
PRD_002516 C57  C57  C 0 1 Y N N 157.013 171.598 169.580 -8.746  9.766   0.101  TRP 8  CZ3  polymer 1 1 80  ? ? ? 
PRD_002516 C58  C58  C 0 1 Y N N 156.579 170.822 168.503 -8.537  10.448  1.292  TRP 8  CH2  polymer 1 1 81  ? ? ? 
PRD_002516 N14  N14  N 0 1 N N N 160.770 168.480 171.991 -9.323  2.300   -0.007 TYR 9  N    polymer 1 1 82  ? ? ? 
PRD_002516 C59  C59  C 0 1 N N S 160.919 167.003 172.041 -9.597  1.159   -0.905 TYR 9  CA   polymer 1 1 83  ? ? ? 
PRD_002516 C60  C60  C 0 1 N N N 160.210 166.387 170.832 -9.567  -0.113  -0.098 TYR 9  C    polymer 1 1 84  ? ? ? 
PRD_002516 O11  O11  O 0 1 N N N 158.965 166.389 170.804 -9.501  -0.072  1.112  TYR 9  O    polymer 1 1 85  ? ? ? 
PRD_002516 C61  C61  C 0 1 N N N 160.363 166.459 173.358 -8.527  1.099   -1.997 TYR 9  CB   polymer 1 1 86  ? ? ? 
PRD_002516 C62  C62  C 0 1 Y N N 161.082 166.952 174.586 -8.773  -0.101  -2.876 TYR 9  CG   polymer 1 1 87  ? ? ? 
PRD_002516 C63  C63  C 0 1 Y N N 162.449 166.758 174.736 -9.939  -0.188  -3.614 TYR 9  CD1  polymer 1 1 88  ? ? ? 
PRD_002516 C64  C64  C 0 1 Y N N 160.407 167.609 175.603 -7.831  -1.110  -2.946 TYR 9  CD2  polymer 1 1 89  ? ? ? 
PRD_002516 C65  C65  C 0 1 Y N N 163.125 167.211 175.858 -10.167 -1.286  -4.420 TYR 9  CE1  polymer 1 1 90  ? ? ? 
PRD_002516 C66  C66  C 0 1 Y N N 161.068 168.067 176.734 -8.054  -2.210  -3.751 TYR 9  CE2  polymer 1 1 91  ? ? ? 
PRD_002516 C67  C67  C 0 1 Y N N 162.432 167.867 176.862 -9.226  -2.303  -4.488 TYR 9  CZ   polymer 1 1 92  ? ? ? 
PRD_002516 O12  O12  O 0 1 N N N 163.093 168.311 177.971 -9.448  -3.385  -5.280 TYR 9  OH   polymer 1 1 93  ? ? ? 
PRD_002516 N15  N15  N 0 1 N N N 160.985 165.875 169.870 -9.616  -1.309  -0.745 TYR 10 N    polymer 1 1 94  ? ? ? 
PRD_002516 C68  C68  C 0 1 N N S 160.500 165.036 168.739 -9.586  -2.522  0.095  TYR 10 CA   polymer 1 1 95  ? ? ? 
PRD_002516 C69  C69  C 0 1 N N N 159.932 163.715 169.279 -9.007  -3.658  -0.708 TYR 10 C    polymer 1 1 96  ? ? ? 
PRD_002516 O13  O13  O 0 1 N N N 159.168 163.055 168.546 -8.795  -3.528  -1.895 TYR 10 O    polymer 1 1 97  ? ? ? 
PRD_002516 C70  C70  C 0 1 N N N 161.624 164.768 167.732 -11.008 -2.876  0.533  TYR 10 CB   polymer 1 1 98  ? ? ? 
PRD_002516 C71  C71  C 0 1 Y N N 162.025 165.953 166.889 -11.545 -1.788  1.426  TYR 10 CG   polymer 1 1 99  ? ? ? 
PRD_002516 C72  C72  C 0 1 Y N N 161.107 166.581 166.060 -12.229 -0.719  0.876  TYR 10 CD1  polymer 1 1 100 ? ? ? 
PRD_002516 C73  C73  C 0 1 Y N N 163.327 166.434 166.892 -11.358 -1.862  2.794  TYR 10 CD2  polymer 1 1 101 ? ? ? 
PRD_002516 C74  C74  C 0 1 Y N N 161.466 167.664 165.272 -12.722 0.281   1.692  TYR 10 CE1  polymer 1 1 102 ? ? ? 
PRD_002516 C75  C75  C 0 1 Y N N 163.703 167.515 166.109 -11.850 -0.865  3.614  TYR 10 CE2  polymer 1 1 103 ? ? ? 
PRD_002516 C76  C76  C 0 1 Y N N 162.767 168.135 165.298 -12.531 0.212   3.064  TYR 10 CZ   polymer 1 1 104 ? ? ? 
PRD_002516 O14  O14  O 0 1 N N N 163.114 169.200 164.516 -13.015 1.194   3.869  TYR 10 OH   polymer 1 1 105 ? ? ? 
PRD_002516 N16  N16  N 0 1 N N N 160.300 163.346 170.513 -8.724  -4.833  -0.080 GLU 11 N    polymer 1 1 106 ? ? ? 
PRD_002516 C77  C77  C 0 1 N N S 159.781 162.165 171.255 -8.156  -5.906  -0.923 GLU 11 CA   polymer 1 1 107 ? ? ? 
PRD_002516 C78  C78  C 0 1 N N N 158.318 162.398 171.654 -7.329  -6.818  -0.054 GLU 11 C    polymer 1 1 108 ? ? ? 
PRD_002516 O15  O15  O 0 1 N N N 157.912 163.571 171.752 -7.336  -6.688  1.152  GLU 11 O    polymer 1 1 109 ? ? ? 
PRD_002516 C79  C79  C 0 1 N N N 160.623 161.893 172.505 -7.272  -5.291  -2.009 GLU 11 CB   polymer 1 1 110 ? ? ? 
PRD_002516 C80  C80  C 0 1 N N N 162.061 161.497 172.212 -6.235  -4.372  -1.362 GLU 11 CG   polymer 1 1 111 ? ? ? 
PRD_002516 C81  C81  C 0 1 N N N 163.067 162.633 172.094 -5.285  -3.865  -2.417 GLU 11 CD   polymer 1 1 112 ? ? ? 
PRD_002516 O16  O16  O 0 1 N N N 162.657 163.765 171.757 -5.424  -4.205  -3.569 GLU 11 OE1  polymer 1 1 113 ? ? ? 
PRD_002516 O17  O17  O 0 1 N N N 164.267 162.380 172.331 -4.285  -3.036  -2.078 GLU 11 OE2  polymer 1 1 114 ? ? ? 
PRD_002516 N17  N17  N 0 1 N N N 157.565 161.312 171.869 -6.574  -7.788  -0.637 GLN 12 N    polymer 1 1 115 ? ? ? 
PRD_002516 C82  C82  C 0 1 N N S 156.199 161.321 172.463 -5.789  -8.650  0.267  GLN 12 CA   polymer 1 1 116 ? ? ? 
PRD_002516 C83  C83  C 0 1 N N N 156.321 160.762 173.883 -4.611  -9.210  -0.488 GLN 12 C    polymer 1 1 117 ? ? ? 
PRD_002516 O18  O18  O 0 1 N N N 156.230 159.529 174.033 -4.503  -9.033  -1.683 GLN 12 O    polymer 1 1 118 ? ? ? 
PRD_002516 C84  C84  C 0 1 N N N 155.240 160.438 171.659 -6.666  -9.798  0.771  GLN 12 CB   polymer 1 1 119 ? ? ? 
PRD_002516 C85  C85  C 0 1 N N N 154.769 161.068 170.356 -7.798  -9.234  1.633  GLN 12 CG   polymer 1 1 120 ? ? ? 
PRD_002516 C86  C86  C 0 1 N N N 153.652 160.297 169.696 -8.662  -10.364 2.129  GLN 12 CD   polymer 1 1 121 ? ? ? 
PRD_002516 O19  O19  O 0 1 N N N 153.579 159.075 169.796 -8.399  -11.508 1.824  GLN 12 OE1  polymer 1 1 122 ? ? ? 
PRD_002516 N18  N18  N 0 1 N N N 152.763 161.005 169.015 -9.728  -10.104 2.913  GLN 12 NE2  polymer 1 1 123 ? ? ? 
PRD_002516 N19  N19  N 0 1 N N N 156.564 161.620 174.876 -3.669  -9.919  0.197  PHE 13 N    polymer 1 1 124 ? ? ? 
PRD_002516 C87  C87  C 0 1 N N S 156.581 161.129 176.278 -2.542  -10.449 -0.598 PHE 13 CA   polymer 1 1 125 ? ? ? 
PRD_002516 C88  C88  C 0 1 N N N 155.126 160.829 176.652 -1.322  -10.527 0.283  PHE 13 C    polymer 1 1 126 ? ? ? 
PRD_002516 O20  O20  O 0 1 N N N 154.470 161.701 177.252 -1.410  -10.317 1.475  PHE 13 O    polymer 1 1 127 ? ? ? 
PRD_002516 C89  C89  C 0 1 N N N 157.274 162.133 177.202 -2.264  -9.517  -1.779 PHE 13 CB   polymer 1 1 128 ? ? ? 
PRD_002516 C90  C90  C 0 1 Y N N 158.734 162.337 176.889 -1.894  -8.150  -1.263 PHE 13 CG   polymer 1 1 129 ? ? ? 
PRD_002516 C91  C91  C 0 1 Y N N 159.691 161.462 177.374 -0.583  -7.870  -0.925 PHE 13 CD1  polymer 1 1 130 ? ? ? 
PRD_002516 C92  C92  C 0 1 Y N N 159.151 163.390 176.091 -2.865  -7.175  -1.133 PHE 13 CD2  polymer 1 1 131 ? ? ? 
PRD_002516 C93  C93  C 0 1 Y N N 161.034 161.641 177.080 -0.244  -6.616  -0.452 PHE 13 CE1  polymer 1 1 132 ? ? ? 
PRD_002516 C94  C94  C 0 1 Y N N 160.493 163.572 175.799 -2.526  -5.921  -0.660 PHE 13 CE2  polymer 1 1 133 ? ? ? 
PRD_002516 C95  C95  C 0 1 Y N N 161.431 162.697 176.295 -1.215  -5.642  -0.317 PHE 13 CZ   polymer 1 1 134 ? ? ? 
PRD_002516 N20  N20  N 0 1 N N N 154.637 159.647 176.266 -0.121  -10.836 -0.275 ASP 14 N    polymer 1 1 135 ? ? ? 
PRD_002516 C96  C96  C 0 1 N N S 153.218 159.266 176.515 1.045   -10.875 0.629  ASP 14 CA   polymer 1 1 136 ? ? ? 
PRD_002516 C97  C97  C 0 1 N N N 152.286 160.263 175.819 2.172   -10.106 -0.009 ASP 14 C    polymer 1 1 137 ? ? ? 
PRD_002516 O21  O21  O 0 1 N N N 151.190 160.516 176.359 1.949   -9.347  -0.928 ASP 14 O    polymer 1 1 138 ? ? ? 
PRD_002516 C98  C98  C 0 1 N N N 152.919 159.060 178.002 1.475   -12.327 0.851  ASP 14 CB   polymer 1 1 139 ? ? ? 
PRD_002516 C99  C99  C 0 1 N N N 152.464 157.638 178.279 0.383   -13.068 1.579  ASP 14 CG   polymer 1 1 140 ? ? ? 
PRD_002516 O22  O22  O 0 1 N N N 151.597 157.143 177.528 -0.634  -12.494 1.889  ASP 14 OD1  polymer 1 1 141 ? ? ? 
PRD_002516 O23  O23  O 0 1 N N N 152.999 157.029 179.222 0.540   -14.366 1.884  ASP 14 OD2  polymer 1 1 142 ? ? ? 
PRD_002516 N21  N21  N 0 1 N N N 152.702 160.798 174.667 3.444   -10.268 0.451  SER 15 N    polymer 1 1 143 ? ? ? 
PRD_002516 C100 C100 C 0 1 N N S 151.836 161.710 173.873 4.489   -9.498  -0.253 SER 15 CA   polymer 1 1 144 ? ? ? 
PRD_002516 C101 C101 C 0 1 N N N 151.176 162.765 174.767 5.681   -9.334  0.655  SER 15 C    polymer 1 1 145 ? ? ? 
PRD_002516 O24  O24  O 0 1 N N N 151.821 163.188 175.748 5.773   -9.976  1.679  SER 15 O    polymer 1 1 146 ? ? ? 
PRD_002516 C102 C102 C 0 1 N N N 150.804 160.925 173.101 3.942   -8.121  -0.632 SER 15 CB   polymer 1 1 147 ? ? ? 
PRD_002516 O25  O25  O 0 1 N N N 149.787 160.441 173.967 4.997   -7.321  -1.169 SER 15 OG   polymer 1 1 148 ? ? ? 
PRD_002516 N22  N22  N 0 1 N N N 149.945 163.175 174.433 6.653   -8.449  0.300  THR 16 N    polymer 1 1 149 ? ? ? 
PRD_002516 C103 C103 C 0 1 N N S 149.237 164.233 175.196 7.814   -8.331  1.203  THR 16 CA   polymer 1 1 150 ? ? ? 
PRD_002516 C104 C104 C 0 1 N N N 150.309 165.176 175.730 8.307   -6.907  1.172  THR 16 C    polymer 1 1 151 ? ? ? 
PRD_002516 O26  O26  O 0 1 N N N 150.319 165.424 176.951 7.534   -5.989  1.346  THR 16 O    polymer 1 1 152 ? ? ? 
PRD_002516 C105 C105 C 0 1 N N R 148.387 163.618 176.313 8.927   -9.269  0.734  THR 16 CB   polymer 1 1 153 ? ? ? 
PRD_002516 O27  O27  O 0 1 N N N 149.270 163.031 177.267 9.275   -8.958  -0.617 THR 16 OG1  polymer 1 1 154 ? ? ? 
PRD_002516 C106 C106 C 0 1 N N N 147.422 162.570 175.803 8.440   -10.718 0.813  THR 16 CG2  polymer 1 1 155 ? ? ? 
PRD_002516 N23  N23  N 0 1 N N N 151.179 165.675 174.846 9.627   -6.659  0.948  CYS 17 N    polymer 1 1 156 ? ? ? 
PRD_002516 C107 C107 C 0 1 N N R 152.314 166.462 175.361 10.021  -5.236  0.899  CYS 17 CA   polymer 1 1 157 ? ? ? 
PRD_002516 C108 C108 C 0 1 N N N 151.775 167.644 176.181 9.556   -4.628  -0.399 CYS 17 C    polymer 1 1 158 ? ? ? 
PRD_002516 O28  O28  O 0 1 N N N 151.910 167.627 177.404 9.293   -5.340  -1.339 CYS 17 O    polymer 1 1 159 ? ? ? 
PRD_002516 C109 C109 C 0 1 N N N 153.227 167.021 174.293 11.544  -5.137  0.993  CYS 17 CB   polymer 1 1 160 ? ? ? 
PRD_002516 S1   S1   S 0 1 N N N 154.486 168.164 174.917 12.089  -3.544  0.318  CYS 17 SG   polymer 1 1 161 ? ? ? 
PRD_002516 O29  O29  O 0 1 N Y N ?       ?       ?       9.433   -3.296  -0.510 CYS 17 OXT  polymer 1 1 162 ? ? ? 
PRD_002516 C110 C110 C 0 1 N N N 154.558 169.027 177.319 10.943  -1.101  0.600  ACE 18 C    polymer 1 1 163 ? ? ? 
PRD_002516 O30  O30  O 0 1 N N N 154.162 168.469 178.372 10.435  -1.194  -0.497 ACE 18 O    polymer 1 1 164 ? ? ? 
PRD_002516 C111 C111 C 0 1 N N N 155.493 168.158 176.502 11.268  -2.338  1.396  ACE 18 CH3  polymer 1 1 165 ? ? ? 
PRD_002516 H1   H1   H 0 1 N N N 155.207 170.420 176.103 11.609  0.226   2.011  DTY 1  H    polymer 1 1 166 ? ? ? 
PRD_002516 H2   H2   H 0 1 N N N 152.699 170.748 177.514 10.154  1.003   -0.463 DTY 1  HA   polymer 1 1 167 ? ? ? 
PRD_002516 H3   H3   H 0 1 N N N 154.076 173.231 177.738 11.947  2.648   -1.028 DTY 1  HB2  polymer 1 1 168 ? ? ? 
PRD_002516 H4   H4   H 0 1 N N N 154.556 172.490 176.174 12.937  1.997   0.300  DTY 1  HB3  polymer 1 1 169 ? ? ? 
PRD_002516 H5   H5   H 0 1 N N N 152.436 171.393 174.892 11.638  1.413   -3.063 DTY 1  HD1  polymer 1 1 170 ? ? ? 
PRD_002516 H6   H6   H 0 1 N N N 152.204 174.594 177.684 13.816  -0.290  0.186  DTY 1  HD2  polymer 1 1 171 ? ? ? 
PRD_002516 H7   H7   H 0 1 N N N 150.299 172.088 173.902 12.455  -0.370  -4.550 DTY 1  HE1  polymer 1 1 172 ? ? ? 
PRD_002516 H8   H8   H 0 1 N N N 150.073 175.311 176.696 14.638  -2.075  -1.296 DTY 1  HE2  polymer 1 1 173 ? ? ? 
PRD_002516 H9   H9   H 0 1 N N N 148.537 174.906 175.154 14.878  -2.114  -4.281 DTY 1  HH   polymer 1 1 174 ? ? ? 
PRD_002516 H10  H10  H 0 1 N N N 156.064 171.232 178.684 9.985   3.657   -0.429 PHE 2  H    polymer 1 1 175 ? ? ? 
PRD_002516 H11  H11  H 0 1 N N N 155.083 170.074 181.230 8.738   4.179   2.145  PHE 2  HA   polymer 1 1 176 ? ? ? 
PRD_002516 H12  H12  H 0 1 N N N 157.208 169.461 179.557 11.293  5.670   1.384  PHE 2  HB2  polymer 1 1 177 ? ? ? 
PRD_002516 H13  H13  H 0 1 N N N 157.987 170.400 180.876 10.194  6.152   2.699  PHE 2  HB3  polymer 1 1 178 ? ? ? 
PRD_002516 H14  H14  H 0 1 N N N 155.396 167.686 180.558 12.641  3.659   1.566  PHE 2  HD1  polymer 1 1 179 ? ? ? 
PRD_002516 H15  H15  H 0 1 N N N 158.868 169.111 182.580 10.016  4.821   4.720  PHE 2  HD2  polymer 1 1 180 ? ? ? 
PRD_002516 H16  H16  H 0 1 N N N 155.395 165.681 181.979 13.753  2.065   3.078  PHE 2  HE1  polymer 1 1 181 ? ? ? 
PRD_002516 H17  H17  H 0 1 N N N 158.869 167.097 183.989 11.128  3.228   6.232  PHE 2  HE2  polymer 1 1 182 ? ? ? 
PRD_002516 H18  H18  H 0 1 N N N 157.136 165.376 183.688 12.993  1.847   5.410  PHE 2  HZ   polymer 1 1 183 ? ? ? 
PRD_002516 H19  H19  H 0 1 N N N 156.611 170.814 183.143 8.143   6.842   2.105  TRP 3  H    polymer 1 1 184 ? ? ? 
PRD_002516 H20  H20  H 0 1 N N N 156.325 173.703 183.568 8.047   8.411   -0.070 TRP 3  HA   polymer 1 1 185 ? ? ? 
PRD_002516 H21  H21  H 0 1 N N N 155.901 172.171 185.429 7.720   6.504   -1.567 TRP 3  HB2  polymer 1 1 186 ? ? ? 
PRD_002516 H22  H22  H 0 1 N N N 157.574 171.529 185.310 6.280   5.992   -0.654 TRP 3  HB3  polymer 1 1 187 ? ? ? 
PRD_002516 H23  H23  H 0 1 N N N 159.376 172.769 186.715 4.044   6.939   -1.519 TRP 3  HD1  polymer 1 1 188 ? ? ? 
PRD_002516 H24  H24  H 0 1 N N N 159.492 174.946 188.069 3.330   8.818   -3.083 TRP 3  HE1  polymer 1 1 189 ? ? ? 
PRD_002516 H25  H25  H 0 1 N N N 154.828 174.739 185.423 8.603   9.072   -2.381 TRP 3  HE3  polymer 1 1 190 ? ? ? 
PRD_002516 H26  H26  H 0 1 N N N 157.866 177.187 188.536 4.572   10.971  -4.525 TRP 3  HZ2  polymer 1 1 191 ? ? ? 
PRD_002516 H27  H27  H 0 1 N N N 154.182 176.916 186.370 8.783   11.023  -3.843 TRP 3  HZ3  polymer 1 1 192 ? ? ? 
PRD_002516 H28  H28  H 0 1 N N N 155.678 178.117 187.898 6.781   11.970  -4.909 TRP 3  HH2  polymer 1 1 193 ? ? ? 
PRD_002516 H29  H29  H 0 1 N N N 157.839 175.211 183.254 5.332   9.036   -0.665 GLY 4  H    polymer 1 1 194 ? ? ? 
PRD_002516 H30  H30  H 0 1 N N N 159.779 176.297 182.667 3.911   8.813   1.905  GLY 4  HA2  polymer 1 1 195 ? ? ? 
PRD_002516 H31  H31  H 0 1 N N N 160.531 175.206 183.880 4.433   10.458  1.460  GLY 4  HA3  polymer 1 1 196 ? ? ? 
PRD_002516 H32  H32  H 0 1 N N N 159.068 174.268 180.785 1.640   10.068  1.688  ASN 5  H    polymer 1 1 197 ? ? ? 
PRD_002516 H33  H33  H 0 1 N N N 161.707 173.606 179.568 0.564   11.064  -0.600 ASN 5  HA   polymer 1 1 198 ? ? ? 
PRD_002516 H34  H34  H 0 1 N N N 159.539 171.653 180.301 -0.129  9.047   -1.960 ASN 5  HB2  polymer 1 1 199 ? ? ? 
PRD_002516 H35  H35  H 0 1 N N N 160.399 171.436 178.739 1.627   9.335   -1.955 ASN 5  HB3  polymer 1 1 200 ? ? ? 
PRD_002516 H36  H36  H 0 0 N N N 162.423 170.935 182.308 1.321   6.785   -2.560 ASN 5  HD21 polymer 1 1 201 ? ? ? 
PRD_002516 H37  H37  H 0 0 N N N 161.009 171.934 182.249 1.414   5.753   -1.237 ASN 5  HD22 polymer 1 1 202 ? ? ? 
PRD_002516 H38  H38  H 0 1 N N N 161.330 175.342 178.129 -1.869  9.750   -1.105 LEU 6  H    polymer 1 1 203 ? ? ? 
PRD_002516 H39  H39  H 0 1 N N N 159.407 174.684 175.922 -2.793  8.696   1.482  LEU 6  HA   polymer 1 1 204 ? ? ? 
PRD_002516 H40  H40  H 0 1 N N N 159.938 177.084 176.994 -2.882  11.204  1.726  LEU 6  HB2  polymer 1 1 205 ? ? ? 
PRD_002516 H41  H41  H 0 1 N N N 161.286 177.022 175.809 -3.996  11.258  0.340  LEU 6  HB3  polymer 1 1 206 ? ? ? 
PRD_002516 H42  H42  H 0 1 N N N 159.566 176.591 174.018 -5.562  9.753   1.567  LEU 6  HG   polymer 1 1 207 ? ? ? 
PRD_002516 H43  H43  H 0 0 N N N 157.226 177.241 174.486 -5.160  9.246   3.931  LEU 6  HD11 polymer 1 1 208 ? ? ? 
PRD_002516 H44  H44  H 0 0 N N N 157.723 175.795 175.428 -3.791  8.650   2.962  LEU 6  HD12 polymer 1 1 209 ? ? ? 
PRD_002516 H45  H45  H 0 0 N N N 157.624 177.398 176.231 -3.631  10.158  3.895  LEU 6  HD13 polymer 1 1 210 ? ? ? 
PRD_002516 H46  H46  H 0 0 N N N 158.853 178.956 173.878 -5.809  12.215  1.732  LEU 6  HD21 polymer 1 1 211 ? ? ? 
PRD_002516 H47  H47  H 0 0 N N N 159.343 179.197 175.589 -6.286  11.422  3.252  LEU 6  HD22 polymer 1 1 212 ? ? ? 
PRD_002516 H48  H48  H 0 0 N N N 160.579 178.797 174.348 -4.706  12.232  3.128  LEU 6  HD23 polymer 1 1 213 ? ? ? 
PRD_002516 H49  H49  H 0 1 N N N 161.516 172.899 176.630 -5.351  8.189   1.271  HIS 7  H    polymer 1 1 214 ? ? ? 
PRD_002516 H50  H50  H 0 1 N N N 163.438 172.875 174.385 -6.796  8.219   -1.035 HIS 7  HA   polymer 1 1 215 ? ? ? 
PRD_002516 H51  H51  H 0 1 N N N 162.706 170.946 176.618 -6.034  6.230   -2.365 HIS 7  HB2  polymer 1 1 216 ? ? ? 
PRD_002516 H52  H52  H 0 1 N N N 163.685 170.414 175.209 -4.823  7.534   -2.326 HIS 7  HB3  polymer 1 1 217 ? ? ? 
PRD_002516 H53  H53  H 0 1 N N N 165.830 172.184 174.793 -5.356  4.043   -1.063 HIS 7  HD1  polymer 1 1 218 ? ? ? 
PRD_002516 H54  H54  H 0 1 N N N 164.317 171.679 178.648 -2.609  7.111   -0.826 HIS 7  HD2  polymer 1 1 219 ? ? ? 
PRD_002516 H55  H55  H 0 1 N N N 167.671 172.938 176.359 -3.322  2.992   -0.065 HIS 7  HE1  polymer 1 1 220 ? ? ? 
PRD_002516 H56  H56  H 0 1 N N N 166.728 172.626 178.715 -1.621  4.896   0.082  HIS 7  HE2  polymer 1 1 221 ? ? ? 
PRD_002516 H57  H57  H 0 1 N N N 162.898 172.133 172.391 -7.791  5.620   -1.496 TRP 8  H    polymer 1 1 222 ? ? ? 
PRD_002516 H58  H58  H 0 1 N N N 160.293 170.911 171.838 -7.888  4.302   1.132  TRP 8  HA   polymer 1 1 223 ? ? ? 
PRD_002516 H59  H59  H 0 1 N N N 161.469 172.467 170.237 -10.344 5.623   -0.110 TRP 8  HB2  polymer 1 1 224 ? ? ? 
PRD_002516 H60  H60  H 0 1 N N N 162.663 171.158 169.938 -10.391 4.491   1.263  TRP 8  HB3  polymer 1 1 225 ? ? ? 
PRD_002516 H61  H61  H 0 1 N N N 162.022 169.555 167.996 -9.628  5.417   3.616  TRP 8  HD1  polymer 1 1 226 ? ? ? 
PRD_002516 H62  H62  H 0 1 N N N 159.874 168.922 166.739 -9.049  7.735   4.498  TRP 8  HE1  polymer 1 1 227 ? ? ? 
PRD_002516 H63  H63  H 0 1 N N N 158.672 172.263 170.756 -9.220  7.911   -0.821 TRP 8  HE3  polymer 1 1 228 ? ? ? 
PRD_002516 H64  H64  H 0 1 N N N 157.119 169.490 166.908 -8.481  10.339  3.423  TRP 8  HZ2  polymer 1 1 229 ? ? ? 
PRD_002516 H65  H65  H 0 1 N N N 156.291 172.160 170.155 -8.658  10.290  -0.839 TRP 8  HZ3  polymer 1 1 230 ? ? ? 
PRD_002516 H66  H66  H 0 1 N N N 155.526 170.797 168.262 -8.289  11.499  1.270  TRP 8  HH2  polymer 1 1 231 ? ? ? 
PRD_002516 H67  H67  H 0 1 N N N 159.862 168.857 172.177 -9.516  2.262   0.943  TYR 9  H    polymer 1 1 232 ? ? ? 
PRD_002516 H68  H68  H 0 1 N N N 161.988 166.749 171.984 -10.580 1.280   -1.360 TYR 9  HA   polymer 1 1 233 ? ? ? 
PRD_002516 H69  H69  H 0 1 N N N 159.307 166.756 173.435 -8.571  2.006   -2.600 TYR 9  HB2  polymer 1 1 234 ? ? ? 
PRD_002516 H70  H70  H 0 1 N N N 160.434 165.362 173.335 -7.542  1.016   -1.537 TYR 9  HB3  polymer 1 1 235 ? ? ? 
PRD_002516 H71  H71  H 0 1 N N N 162.997 166.243 173.961 -10.672 0.604   -3.560 TYR 9  HD1  polymer 1 1 236 ? ? ? 
PRD_002516 H72  H72  H 0 1 N N N 159.343 167.768 175.513 -6.919  -1.038  -2.372 TYR 9  HD2  polymer 1 1 237 ? ? ? 
PRD_002516 H73  H73  H 0 1 N N N 164.189 167.053 175.949 -11.078 -1.354  -4.997 TYR 9  HE1  polymer 1 1 238 ? ? ? 
PRD_002516 H74  H74  H 0 1 N N N 160.520 168.578 177.512 -7.317  -2.998  -3.806 TYR 9  HE2  polymer 1 1 239 ? ? ? 
PRD_002516 H75  H75  H 0 1 N N N 162.612 169.033 178.359 -9.116  -3.286  -6.183 TYR 9  HH   polymer 1 1 240 ? ? ? 
PRD_002516 H76  H76  H 0 1 N N N 161.965 166.070 169.913 -9.667  -1.362  -1.712 TYR 10 H    polymer 1 1 241 ? ? ? 
PRD_002516 H77  H77  H 0 1 N N N 159.692 165.572 168.220 -8.965  -2.342  0.973  TYR 10 HA   polymer 1 1 242 ? ? ? 
PRD_002516 H78  H78  H 0 1 N N N 162.510 164.433 168.291 -11.645 -2.973  -0.346 TYR 10 HB2  polymer 1 1 243 ? ? ? 
PRD_002516 H79  H79  H 0 1 N N N 161.292 163.966 167.056 -10.995 -3.820  1.079  TYR 10 HB3  polymer 1 1 244 ? ? ? 
PRD_002516 H80  H80  H 0 1 N N N 160.090 166.218 166.028 -12.377 -0.665  -0.193 TYR 10 HD1  polymer 1 1 245 ? ? ? 
PRD_002516 H81  H81  H 0 1 N N N 164.065 165.955 167.519 -10.828 -2.700  3.221  TYR 10 HD2  polymer 1 1 246 ? ? ? 
PRD_002516 H82  H82  H 0 1 N N N 160.731 168.139 164.639 -13.256 1.115   1.262  TYR 10 HE1  polymer 1 1 247 ? ? ? 
PRD_002516 H83  H83  H 0 1 N N N 164.722 167.872 166.132 -11.705 -0.924  4.683  TYR 10 HE2  polymer 1 1 248 ? ? ? 
PRD_002516 H84  H84  H 0 1 N N N 164.033 169.402 164.645 -13.915 1.035   4.185  TYR 10 HH   polymer 1 1 249 ? ? ? 
PRD_002516 H85  H85  H 0 1 N N N 160.982 163.913 170.975 -8.887  -4.959  0.868  GLU 11 H    polymer 1 1 250 ? ? ? 
PRD_002516 H86  H86  H 0 1 N N N 159.828 161.281 170.602 -8.964  -6.475  -1.384 GLU 11 HA   polymer 1 1 251 ? ? ? 
PRD_002516 H87  H87  H 0 1 N N N 160.635 162.806 173.119 -6.763  -6.085  -2.556 GLU 11 HB2  polymer 1 1 252 ? ? ? 
PRD_002516 H88  H88  H 0 1 N N N 160.149 161.077 173.070 -7.890  -4.714  -2.697 GLU 11 HB3  polymer 1 1 253 ? ? ? 
PRD_002516 H89  H89  H 0 1 N N N 162.398 160.835 173.024 -6.740  -3.528  -0.893 GLU 11 HG2  polymer 1 1 254 ? ? ? 
PRD_002516 H90  H90  H 0 1 N N N 162.068 160.944 171.261 -5.677  -4.927  -0.608 GLU 11 HG3  polymer 1 1 255 ? ? ? 
PRD_002516 H91  H91  H 0 1 N N N 164.786 163.167 172.214 -3.702  -2.738  -2.789 GLU 11 HE2  polymer 1 1 256 ? ? ? 
PRD_002516 H92  H92  H 0 1 N N N 157.950 160.426 171.611 -6.554  -7.908  -1.599 GLN 12 H    polymer 1 1 257 ? ? ? 
PRD_002516 H93  H93  H 0 1 N N N 155.809 162.349 172.503 -5.433  -8.063  1.114  GLN 12 HA   polymer 1 1 258 ? ? ? 
PRD_002516 H94  H94  H 0 1 N N N 155.754 159.495 171.422 -7.089  -10.332 -0.079 GLN 12 HB2  polymer 1 1 259 ? ? ? 
PRD_002516 H95  H95  H 0 1 N N N 154.358 160.229 172.281 -6.063  -10.482 1.367  GLN 12 HB3  polymer 1 1 260 ? ? ? 
PRD_002516 H96  H96  H 0 1 N N N 154.413 162.087 170.568 -7.375  -8.699  2.484  GLN 12 HG2  polymer 1 1 261 ? ? ? 
PRD_002516 H97  H97  H 0 1 N N N 155.621 161.114 169.661 -8.402  -8.549  1.038  GLN 12 HG3  polymer 1 1 262 ? ? ? 
PRD_002516 H98  H98  H 0 0 N N N 152.000 160.545 168.561 -9.938  -9.189  3.157  GLN 12 HE21 polymer 1 1 263 ? ? ? 
PRD_002516 H99  H99  H 0 0 N N N 152.855 161.999 168.956 -10.284 -10.831 3.232  GLN 12 HE22 polymer 1 1 264 ? ? ? 
PRD_002516 H100 H100 H 0 1 N N N 156.733 162.585 174.678 -3.736  -10.068 1.153  PHE 13 H    polymer 1 1 265 ? ? ? 
PRD_002516 H101 H101 H 0 1 N N N 157.145 160.185 176.314 -2.791  -11.445 -0.966 PHE 13 HA   polymer 1 1 266 ? ? ? 
PRD_002516 H102 H102 H 0 1 N N N 156.761 163.101 177.110 -1.441  -9.917  -2.371 PHE 13 HB2  polymer 1 1 267 ? ? ? 
PRD_002516 H103 H103 H 0 1 N N N 157.188 161.769 178.237 -3.156  -9.442  -2.401 PHE 13 HB3  polymer 1 1 268 ? ? ? 
PRD_002516 H104 H104 H 0 1 N N N 159.387 160.628 177.990 0.176   -8.631  -1.031 PHE 13 HD1  polymer 1 1 269 ? ? ? 
PRD_002516 H105 H105 H 0 1 N N N 158.420 164.078 175.691 -3.888  -7.392  -1.401 PHE 13 HD2  polymer 1 1 270 ? ? ? 
PRD_002516 H106 H106 H 0 1 N N N 161.768 160.951 177.468 0.780   -6.398  -0.188 PHE 13 HE1  polymer 1 1 271 ? ? ? 
PRD_002516 H107 H107 H 0 1 N N N 160.803 164.402 175.181 -3.284  -5.159  -0.558 PHE 13 HE2  polymer 1 1 272 ? ? ? 
PRD_002516 H108 H108 H 0 1 N N N 162.477 162.839 176.068 -0.951  -4.663  0.053  PHE 13 HZ   polymer 1 1 273 ? ? ? 
PRD_002516 H109 H109 H 0 1 N N N 155.239 159.001 175.797 -0.035  -11.022 -1.224 ASP 14 H    polymer 1 1 274 ? ? ? 
PRD_002516 H110 H110 H 0 1 N N N 153.056 158.294 176.026 0.784   -10.418 1.584  ASP 14 HA   polymer 1 1 275 ? ? ? 
PRD_002516 H111 H111 H 0 1 N N N 153.830 159.265 178.583 1.657   -12.803 -0.112 ASP 14 HB2  polymer 1 1 276 ? ? ? 
PRD_002516 H112 H112 H 0 1 N N N 152.125 159.757 178.308 2.388   -12.349 1.447  ASP 14 HB3  polymer 1 1 277 ? ? ? 
PRD_002516 H113 H113 H 0 1 N N N 152.646 156.149 179.272 -0.187  -14.799 2.351  ASP 14 HD2  polymer 1 1 278 ? ? ? 
PRD_002516 H114 H114 H 0 1 N N N 153.618 160.580 174.331 3.650   -10.853 1.197  SER 15 H    polymer 1 1 279 ? ? ? 
PRD_002516 H115 H115 H 0 1 N N N 152.471 162.239 173.147 4.789   -10.033 -1.155 SER 15 HA   polymer 1 1 280 ? ? ? 
PRD_002516 H116 H116 H 0 1 N N N 150.350 161.577 172.340 3.157   -8.236  -1.380 SER 15 HB2  polymer 1 1 281 ? ? ? 
PRD_002516 H117 H117 H 0 1 N N N 151.294 160.072 172.608 3.532   -7.636  0.254  SER 15 HB3  polymer 1 1 282 ? ? ? 
PRD_002516 H118 H118 H 0 1 N N N 150.119 160.405 174.857 4.722   -6.432  -1.432 SER 15 HG   polymer 1 1 283 ? ? ? 
PRD_002516 H119 H119 H 0 1 N N N 149.490 162.756 173.647 6.585   -7.919  -0.510 THR 16 H    polymer 1 1 284 ? ? ? 
PRD_002516 H120 H120 H 0 1 N N N 148.577 164.793 174.517 7.516   -8.592  2.218  THR 16 HA   polymer 1 1 285 ? ? ? 
PRD_002516 H121 H121 H 0 1 N N N 147.809 164.423 176.790 9.802   -9.144  1.372  THR 16 HB   polymer 1 1 286 ? ? ? 
PRD_002516 H122 H122 H 0 1 N N N 149.949 163.655 177.496 9.665   -8.080  -0.730 THR 16 HG1  polymer 1 1 287 ? ? ? 
PRD_002516 H123 H123 H 0 0 N N N 146.841 162.165 176.645 7.566   -10.843 0.175  THR 16 HG21 polymer 1 1 288 ? ? ? 
PRD_002516 H124 H124 H 0 0 N N N 146.738 163.026 175.072 9.233   -11.387 0.479  THR 16 HG22 polymer 1 1 289 ? ? ? 
PRD_002516 H125 H125 H 0 0 N N N 147.985 161.757 175.321 8.175   -10.956 1.844  THR 16 HG23 polymer 1 1 290 ? ? ? 
PRD_002516 H126 H126 H 0 1 N N N 151.063 165.519 173.865 10.270  -7.375  0.826  CYS 17 H    polymer 1 1 291 ? ? ? 
PRD_002516 H127 H127 H 0 1 N N N 152.912 165.827 176.031 9.568   -4.704  1.735  CYS 17 HA   polymer 1 1 292 ? ? ? 
PRD_002516 H128 H128 H 0 1 N N N 153.738 166.180 173.801 11.849  -5.213  2.037  CYS 17 HB2  polymer 1 1 293 ? ? ? 
PRD_002516 H129 H129 H 0 1 N N N 152.609 167.556 173.557 11.997  -5.948  0.423  CYS 17 HB3  polymer 1 1 294 ? ? ? 
PRD_002516 H130 H130 H 0 1 N Y N ?       ?       ?       9.131   -2.953  -1.362 CYS 17 HXT  polymer 1 1 295 ? ? ? 
PRD_002516 H131 H131 H 0 1 N N N 156.485 168.614 176.372 10.350  -2.771  1.793  ACE 18 H2   polymer 1 1 296 ? ? ? 
PRD_002516 H132 H132 H 0 1 N N N 155.606 167.149 176.925 11.932  -2.076  2.219  ACE 18 H3   polymer 1 1 297 ? ? ? 
# 
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_002516 N1   C1   SING N N 1   
PRD_002516 N1   H1   SING N N 2   
PRD_002516 C1   C2   SING N N 3   
PRD_002516 C1   C3   SING N N 4   
PRD_002516 C1   H2   SING N N 5   
PRD_002516 C2   O1   DOUB N N 6   
PRD_002516 C3   C4   SING N N 7   
PRD_002516 C3   H3   SING N N 8   
PRD_002516 C3   H4   SING N N 9   
PRD_002516 C4   C5   DOUB Y N 10  
PRD_002516 C4   C6   SING Y N 11  
PRD_002516 C5   C7   SING Y N 12  
PRD_002516 C5   H5   SING N N 13  
PRD_002516 C6   C8   DOUB Y N 14  
PRD_002516 C6   H6   SING N N 15  
PRD_002516 C7   C9   DOUB Y N 16  
PRD_002516 C7   H7   SING N N 17  
PRD_002516 C8   C9   SING Y N 18  
PRD_002516 C8   H8   SING N N 19  
PRD_002516 C9   O2   SING N N 20  
PRD_002516 O2   H9   SING N N 21  
PRD_002516 N2   C10  SING N N 22  
PRD_002516 N2   H10  SING N N 23  
PRD_002516 C10  C11  SING N N 24  
PRD_002516 C10  C12  SING N N 25  
PRD_002516 C10  H11  SING N N 26  
PRD_002516 C11  O3   DOUB N N 27  
PRD_002516 C12  C13  SING N N 28  
PRD_002516 C12  H12  SING N N 29  
PRD_002516 C12  H13  SING N N 30  
PRD_002516 C13  C14  DOUB Y N 31  
PRD_002516 C13  C15  SING Y N 32  
PRD_002516 C14  C16  SING Y N 33  
PRD_002516 C14  H14  SING N N 34  
PRD_002516 C15  C17  DOUB Y N 35  
PRD_002516 C15  H15  SING N N 36  
PRD_002516 C16  C18  DOUB Y N 37  
PRD_002516 C16  H16  SING N N 38  
PRD_002516 C17  C18  SING Y N 39  
PRD_002516 C17  H17  SING N N 40  
PRD_002516 C18  H18  SING N N 41  
PRD_002516 N3   C19  SING N N 42  
PRD_002516 N3   H19  SING N N 43  
PRD_002516 C19  C20  SING N N 44  
PRD_002516 C19  C21  SING N N 45  
PRD_002516 C19  H20  SING N N 46  
PRD_002516 C20  O4   DOUB N N 47  
PRD_002516 C21  C22  SING N N 48  
PRD_002516 C21  H21  SING N N 49  
PRD_002516 C21  H22  SING N N 50  
PRD_002516 C22  C23  DOUB Y N 51  
PRD_002516 C22  C24  SING Y N 52  
PRD_002516 C23  N4   SING Y N 53  
PRD_002516 C23  H23  SING N N 54  
PRD_002516 C24  C25  DOUB Y N 55  
PRD_002516 C24  C26  SING Y N 56  
PRD_002516 N4   C25  SING Y N 57  
PRD_002516 N4   H24  SING N N 58  
PRD_002516 C25  C27  SING Y N 59  
PRD_002516 C26  C28  DOUB Y N 60  
PRD_002516 C26  H25  SING N N 61  
PRD_002516 C27  C29  DOUB Y N 62  
PRD_002516 C27  H26  SING N N 63  
PRD_002516 C28  C29  SING Y N 64  
PRD_002516 C28  H27  SING N N 65  
PRD_002516 C29  H28  SING N N 66  
PRD_002516 N5   C30  SING N N 67  
PRD_002516 N5   H29  SING N N 68  
PRD_002516 C30  C31  SING N N 69  
PRD_002516 C30  H30  SING N N 70  
PRD_002516 C30  H31  SING N N 71  
PRD_002516 C31  O5   DOUB N N 72  
PRD_002516 N6   C32  SING N N 73  
PRD_002516 N6   H32  SING N N 74  
PRD_002516 C32  C33  SING N N 75  
PRD_002516 C32  C34  SING N N 76  
PRD_002516 C32  H33  SING N N 77  
PRD_002516 C33  O6   DOUB N N 78  
PRD_002516 C34  C35  SING N N 79  
PRD_002516 C34  H34  SING N N 80  
PRD_002516 C34  H35  SING N N 81  
PRD_002516 C35  O7   DOUB N N 82  
PRD_002516 C35  N7   SING N N 83  
PRD_002516 N7   H36  SING N N 84  
PRD_002516 N7   H37  SING N N 85  
PRD_002516 N8   C36  SING N N 86  
PRD_002516 N8   H38  SING N N 87  
PRD_002516 C36  C37  SING N N 88  
PRD_002516 C36  C38  SING N N 89  
PRD_002516 C36  H39  SING N N 90  
PRD_002516 C37  O8   DOUB N N 91  
PRD_002516 C38  C39  SING N N 92  
PRD_002516 C38  H40  SING N N 93  
PRD_002516 C38  H41  SING N N 94  
PRD_002516 C39  C40  SING N N 95  
PRD_002516 C39  C41  SING N N 96  
PRD_002516 C39  H42  SING N N 97  
PRD_002516 C40  H43  SING N N 98  
PRD_002516 C40  H44  SING N N 99  
PRD_002516 C40  H45  SING N N 100 
PRD_002516 C41  H46  SING N N 101 
PRD_002516 C41  H47  SING N N 102 
PRD_002516 C41  H48  SING N N 103 
PRD_002516 N9   C42  SING N N 104 
PRD_002516 N9   H49  SING N N 105 
PRD_002516 C42  C43  SING N N 106 
PRD_002516 C42  C44  SING N N 107 
PRD_002516 C42  H50  SING N N 108 
PRD_002516 C43  O9   DOUB N N 109 
PRD_002516 C44  C45  SING N N 110 
PRD_002516 C44  H51  SING N N 111 
PRD_002516 C44  H52  SING N N 112 
PRD_002516 C45  N10  SING Y N 113 
PRD_002516 C45  C46  DOUB Y N 114 
PRD_002516 N10  C47  DOUB Y N 115 
PRD_002516 N10  H53  SING N N 116 
PRD_002516 C46  N11  SING Y N 117 
PRD_002516 C46  H54  SING N N 118 
PRD_002516 C47  N11  SING Y N 119 
PRD_002516 C47  H55  SING N N 120 
PRD_002516 N11  H56  SING N N 121 
PRD_002516 N12  C48  SING N N 122 
PRD_002516 N12  H57  SING N N 123 
PRD_002516 C48  C49  SING N N 124 
PRD_002516 C48  C50  SING N N 125 
PRD_002516 C48  H58  SING N N 126 
PRD_002516 C49  O10  DOUB N N 127 
PRD_002516 C50  C51  SING N N 128 
PRD_002516 C50  H59  SING N N 129 
PRD_002516 C50  H60  SING N N 130 
PRD_002516 C51  C52  DOUB Y N 131 
PRD_002516 C51  C53  SING Y N 132 
PRD_002516 C52  N13  SING Y N 133 
PRD_002516 C52  H61  SING N N 134 
PRD_002516 C53  C54  DOUB Y N 135 
PRD_002516 C53  C55  SING Y N 136 
PRD_002516 N13  C54  SING Y N 137 
PRD_002516 N13  H62  SING N N 138 
PRD_002516 C54  C56  SING Y N 139 
PRD_002516 C55  C57  DOUB Y N 140 
PRD_002516 C55  H63  SING N N 141 
PRD_002516 C56  C58  DOUB Y N 142 
PRD_002516 C56  H64  SING N N 143 
PRD_002516 C57  C58  SING Y N 144 
PRD_002516 C57  H65  SING N N 145 
PRD_002516 C58  H66  SING N N 146 
PRD_002516 N14  C59  SING N N 147 
PRD_002516 N14  H67  SING N N 148 
PRD_002516 C59  C60  SING N N 149 
PRD_002516 C59  C61  SING N N 150 
PRD_002516 C59  H68  SING N N 151 
PRD_002516 C60  O11  DOUB N N 152 
PRD_002516 C61  C62  SING N N 153 
PRD_002516 C61  H69  SING N N 154 
PRD_002516 C61  H70  SING N N 155 
PRD_002516 C62  C63  DOUB Y N 156 
PRD_002516 C62  C64  SING Y N 157 
PRD_002516 C63  C65  SING Y N 158 
PRD_002516 C63  H71  SING N N 159 
PRD_002516 C64  C66  DOUB Y N 160 
PRD_002516 C64  H72  SING N N 161 
PRD_002516 C65  C67  DOUB Y N 162 
PRD_002516 C65  H73  SING N N 163 
PRD_002516 C66  C67  SING Y N 164 
PRD_002516 C66  H74  SING N N 165 
PRD_002516 C67  O12  SING N N 166 
PRD_002516 O12  H75  SING N N 167 
PRD_002516 N15  C68  SING N N 168 
PRD_002516 N15  H76  SING N N 169 
PRD_002516 C68  C69  SING N N 170 
PRD_002516 C68  C70  SING N N 171 
PRD_002516 C68  H77  SING N N 172 
PRD_002516 C69  O13  DOUB N N 173 
PRD_002516 C70  C71  SING N N 174 
PRD_002516 C70  H78  SING N N 175 
PRD_002516 C70  H79  SING N N 176 
PRD_002516 C71  C72  DOUB Y N 177 
PRD_002516 C71  C73  SING Y N 178 
PRD_002516 C72  C74  SING Y N 179 
PRD_002516 C72  H80  SING N N 180 
PRD_002516 C73  C75  DOUB Y N 181 
PRD_002516 C73  H81  SING N N 182 
PRD_002516 C74  C76  DOUB Y N 183 
PRD_002516 C74  H82  SING N N 184 
PRD_002516 C75  C76  SING Y N 185 
PRD_002516 C75  H83  SING N N 186 
PRD_002516 C76  O14  SING N N 187 
PRD_002516 O14  H84  SING N N 188 
PRD_002516 N16  C77  SING N N 189 
PRD_002516 N16  H85  SING N N 190 
PRD_002516 C77  C78  SING N N 191 
PRD_002516 C77  C79  SING N N 192 
PRD_002516 C77  H86  SING N N 193 
PRD_002516 C78  O15  DOUB N N 194 
PRD_002516 C79  C80  SING N N 195 
PRD_002516 C79  H87  SING N N 196 
PRD_002516 C79  H88  SING N N 197 
PRD_002516 C80  C81  SING N N 198 
PRD_002516 C80  H89  SING N N 199 
PRD_002516 C80  H90  SING N N 200 
PRD_002516 C81  O16  DOUB N N 201 
PRD_002516 C81  O17  SING N N 202 
PRD_002516 O17  H91  SING N N 203 
PRD_002516 N17  C82  SING N N 204 
PRD_002516 N17  H92  SING N N 205 
PRD_002516 C82  C83  SING N N 206 
PRD_002516 C82  C84  SING N N 207 
PRD_002516 C82  H93  SING N N 208 
PRD_002516 C83  O18  DOUB N N 209 
PRD_002516 C84  C85  SING N N 210 
PRD_002516 C84  H94  SING N N 211 
PRD_002516 C84  H95  SING N N 212 
PRD_002516 C85  C86  SING N N 213 
PRD_002516 C85  H96  SING N N 214 
PRD_002516 C85  H97  SING N N 215 
PRD_002516 C86  O19  DOUB N N 216 
PRD_002516 C86  N18  SING N N 217 
PRD_002516 N18  H98  SING N N 218 
PRD_002516 N18  H99  SING N N 219 
PRD_002516 N19  C87  SING N N 220 
PRD_002516 N19  H100 SING N N 221 
PRD_002516 C87  C88  SING N N 222 
PRD_002516 C87  C89  SING N N 223 
PRD_002516 C87  H101 SING N N 224 
PRD_002516 C88  O20  DOUB N N 225 
PRD_002516 C89  C90  SING N N 226 
PRD_002516 C89  H102 SING N N 227 
PRD_002516 C89  H103 SING N N 228 
PRD_002516 C90  C91  DOUB Y N 229 
PRD_002516 C90  C92  SING Y N 230 
PRD_002516 C91  C93  SING Y N 231 
PRD_002516 C91  H104 SING N N 232 
PRD_002516 C92  C94  DOUB Y N 233 
PRD_002516 C92  H105 SING N N 234 
PRD_002516 C93  C95  DOUB Y N 235 
PRD_002516 C93  H106 SING N N 236 
PRD_002516 C94  C95  SING Y N 237 
PRD_002516 C94  H107 SING N N 238 
PRD_002516 C95  H108 SING N N 239 
PRD_002516 N20  C96  SING N N 240 
PRD_002516 N20  H109 SING N N 241 
PRD_002516 C96  C97  SING N N 242 
PRD_002516 C96  C98  SING N N 243 
PRD_002516 C96  H110 SING N N 244 
PRD_002516 C97  O21  DOUB N N 245 
PRD_002516 C98  C99  SING N N 246 
PRD_002516 C98  H111 SING N N 247 
PRD_002516 C98  H112 SING N N 248 
PRD_002516 C99  O22  DOUB N N 249 
PRD_002516 C99  O23  SING N N 250 
PRD_002516 O23  H113 SING N N 251 
PRD_002516 N21  C100 SING N N 252 
PRD_002516 N21  H114 SING N N 253 
PRD_002516 C100 C101 SING N N 254 
PRD_002516 C100 C102 SING N N 255 
PRD_002516 C100 H115 SING N N 256 
PRD_002516 C101 O24  DOUB N N 257 
PRD_002516 C102 O25  SING N N 258 
PRD_002516 C102 H116 SING N N 259 
PRD_002516 C102 H117 SING N N 260 
PRD_002516 O25  H118 SING N N 261 
PRD_002516 N22  C103 SING N N 262 
PRD_002516 N22  H119 SING N N 263 
PRD_002516 C103 C104 SING N N 264 
PRD_002516 C103 C105 SING N N 265 
PRD_002516 C103 H120 SING N N 266 
PRD_002516 C104 O26  DOUB N N 267 
PRD_002516 C105 O27  SING N N 268 
PRD_002516 C105 C106 SING N N 269 
PRD_002516 C105 H121 SING N N 270 
PRD_002516 O27  H122 SING N N 271 
PRD_002516 C106 H123 SING N N 272 
PRD_002516 C106 H124 SING N N 273 
PRD_002516 C106 H125 SING N N 274 
PRD_002516 N23  C107 SING N N 275 
PRD_002516 N23  H126 SING N N 276 
PRD_002516 C107 C108 SING N N 277 
PRD_002516 C107 C109 SING N N 278 
PRD_002516 C107 H127 SING N N 279 
PRD_002516 C108 O28  DOUB N N 280 
PRD_002516 C108 O29  SING N N 281 
PRD_002516 C109 S1   SING N N 282 
PRD_002516 C109 H128 SING N N 283 
PRD_002516 C109 H129 SING N N 284 
PRD_002516 O29  H130 SING N N 285 
PRD_002516 C110 O30  DOUB N N 286 
PRD_002516 C110 C111 SING N N 287 
PRD_002516 C111 H131 SING N N 288 
PRD_002516 C111 H132 SING N N 289 
PRD_002516 N1   C110 SING N N 290 
PRD_002516 C2   N2   SING N N 291 
PRD_002516 C11  N3   SING N N 292 
PRD_002516 C20  N5   SING N N 293 
PRD_002516 C31  N6   SING N N 294 
PRD_002516 C33  N8   SING N N 295 
PRD_002516 C37  N9   SING N N 296 
PRD_002516 C43  N12  SING N N 297 
PRD_002516 C49  N14  SING N N 298 
PRD_002516 C60  N15  SING N N 299 
PRD_002516 C69  N16  SING N N 300 
PRD_002516 C78  N17  SING N N 301 
PRD_002516 C83  N19  SING N N 302 
PRD_002516 C88  N20  SING N N 303 
PRD_002516 C97  N21  SING N N 304 
PRD_002516 C101 N22  SING N N 305 
PRD_002516 C104 N23  SING N N 306 
PRD_002516 S1   C111 SING N N 307 
# 
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_002516 InChI            InChI                1.06  
;InChI=1S/C111H131N23O30S/c1-57(2)38-76-99(151)130-84(46-66-51-114-56-118-66)106(158)129-83(45-65-50-116-73-21-13-11-19-71(65)73)105(157)127-81(43-63-26-32-69(139)33-27-63)102(154)126-80(42-62-24-30-68(138)31-25-62)101(153)122-75(35-37-93(144)145)97(149)121-74(34-36-89(112)140)98(150)124-78(39-59-14-6-4-7-15-59)104(156)131-86(48-94(146)147)108(160)132-87(53-135)109(161)134-95(58(3)136)110(162)133-88(111(163)164)54-165-55-92(143)120-77(41-61-22-28-67(137)29-23-61)100(152)125-79(40-60-16-8-5-9-17-60)103(155)128-82(44-64-49-115-72-20-12-10-18-70(64)72)96(148)117-52-91(142)119-85(47-90(113)141)107(159)123-76/h4-33,49-51,56-58,74-88,95,115-116,135-139H,34-48,52-55H2,1-3H3,(H2,112,140)(H2,113,141)(H,114,118)(H,117,148)(H,119,142)(H,120,143)(H,121,149)(H,122,153)(H,123,159)(H,124,150)(H,125,152)(H,126,154)(H,127,157)(H,128,155)(H,129,158)(H,130,151)(H,131,156)(H,132,160)(H,133,162)(H,134,161)(H,144,145)(H,146,147)(H,163,164)/p+1/t58-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,95+/m1/s1
;
PRD_002516 InChIKey         InChI                1.06  VKDWYSICSHFUSA-OWOSNWKNSA-O 
PRD_002516 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc5ccc(O)cc5)NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](Cc8ccc(O)cc8)NC(=O)[C@H](Cc9c[nH]c%10ccccc9%10)NC(=O)[C@H](Cc%11c[nH]c[nH+]%11)NC1=O)[C@@H](C)O)C(O)=O" 
PRD_002516 SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH](CC(N)=O)NC(=O)CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)CSC[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc7ccc(O)cc7)NC(=O)[CH](Cc8ccc(O)cc8)NC(=O)[CH](Cc9c[nH]c%10ccccc9%10)NC(=O)[CH](Cc%11c[nH]c[nH+]%11)NC1=O)[CH](C)O)C(O)=O" 
PRD_002516 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@H]1C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)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)N1)CO)CC(=O)O)Cc2ccccc2)CCC(=O)N)CCC(=O)O)Cc3ccc(cc3)O)Cc4ccc(cc4)O)Cc5c[nH]c6c5cccc6)Cc7c[nH]c[nH+]7)CC(C)C)CC(=O)N)Cc8c[nH]c9c8cccc9)Cc1ccccc1)Cc1ccc(cc1)O)C(=O)O)O" 
PRD_002516 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)N)Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccc(cc5)O)C(=O)O)C(C)O)CO)CC(=O)O)Cc6ccccc6)CCC(=O)N)CCC(=O)O)Cc7ccc(cc7)O)Cc8ccc(cc8)O)Cc9c[nH]c1c9cccc1)Cc1c[nH]c[nH+]1" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002516 
_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        "(3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S},45~{S},48~{S},51~{R})-39-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanyl-3-oxidanylidene-propyl)-9-(hydroxymethyl)-12-(2-hydroxy-2-oxoethyl)-21-(3-hydroxy-3-oxopropyl)-24,27,51-tris[(4-hydroxyphenyl)methyl]-33-(1~{H}-imidazol-3-ium-4-ylmethyl)-30,45-bis(1~{H}-indol-3-ylmethyl)-36-(2-methylpropyl)-6-[(1~{R})-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecakis(oxidanylidene)-15,48-bis(phenylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecazacyclotetrapentacontane-3-carboxylic acid" 
# 
