data_PRDCC_001209
# 
_chem_comp.id                                    PRD_001209 
_chem_comp.name                                  "Stapled peptide (ACE)NWFNITN(DIV)LW(MK8)IKKKK" 
_chem_comp.formula                               "C103 H161 N25 O22" 
_chem_comp.formula_weight                        2101.535 
_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_001209 C1   C1   C 0 1 N N N 80.886  -77.404 -20.680 17.255  0.822  -4.083 ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_001209 O1   O1   O 0 1 N N N 80.505  -76.240 -20.804 16.205  1.427  -4.050 ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_001209 C2   C2   C 0 1 N N N 81.338  -78.235 -21.845 17.983  0.648  -5.392 ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_001209 N1   N1   N 0 1 N N N 81.240  -78.185 -19.663 17.775  0.310  -2.950 ASN 2  N    polymer 1 1 4   ? ? ? 
PRD_001209 C3   C3   C 0 1 N N S 80.547  -77.570 -18.536 17.070  0.485  -1.677 ASN 2  CA   polymer 1 1 5   ? ? ? 
PRD_001209 C4   C4   C 0 1 N N N 81.402  -76.512 -17.838 15.704  -0.145 -1.769 ASN 2  C    polymer 1 1 6   ? ? ? 
PRD_001209 O2   O2   O 0 1 N N N 82.361  -76.829 -17.133 15.206  -0.358 -2.854 ASN 2  O    polymer 1 1 7   ? ? ? 
PRD_001209 C5   C5   C 0 1 N N N 80.086  -78.637 -17.542 16.924  1.978  -1.376 ASN 2  CB   polymer 1 1 8   ? ? ? 
PRD_001209 C6   C6   C 0 1 N N N 79.241  -78.067 -16.420 18.288  2.583  -1.163 ASN 2  CG   polymer 1 1 9   ? ? ? 
PRD_001209 O3   O3   O 0 1 N N N 78.704  -76.965 -16.529 19.279  1.889  -1.245 ASN 2  OD1  polymer 1 1 10  ? ? ? 
PRD_001209 N2   N2   N 0 1 N N N 79.119  -78.819 -15.333 18.406  3.896  -0.883 ASN 2  ND2  polymer 1 1 11  ? ? ? 
PRD_001209 N3   N3   N 0 1 N N N 81.041  -75.252 -18.046 15.036  -0.471 -0.645 TRP 3  N    polymer 1 1 12  ? ? ? 
PRD_001209 C7   C7   C 0 1 N N S 81.781  -74.123 -17.495 13.708  -1.084 -0.733 TRP 3  CA   polymer 1 1 13  ? ? ? 
PRD_001209 C8   C8   C 0 1 N N N 82.102  -74.301 -16.012 12.938  -0.798 0.530  TRP 3  C    polymer 1 1 14  ? ? ? 
PRD_001209 O4   O4   O 0 1 N N N 83.168  -73.900 -15.544 13.448  -0.147 1.417  TRP 3  O    polymer 1 1 15  ? ? ? 
PRD_001209 C9   C9   C 0 1 N N N 80.983  -72.834 -17.716 13.855  -2.596 -0.910 TRP 3  CB   polymer 1 1 16  ? ? ? 
PRD_001209 C10  C10  C 0 1 Y N N 81.683  -71.587 -17.284 14.517  -2.885 -2.233 TRP 3  CG   polymer 1 1 17  ? ? ? 
PRD_001209 C11  C11  C 0 1 Y N N 82.572  -70.852 -18.010 13.898  -3.168 -3.390 TRP 3  CD1  polymer 1 1 18  ? ? ? 
PRD_001209 C12  C12  C 0 1 Y N N 81.536  -70.926 -16.028 15.957  -2.905 -2.501 TRP 3  CD2  polymer 1 1 19  ? ? ? 
PRD_001209 N4   N4   N 0 1 Y N N 82.997  -69.770 -17.278 14.824  -3.373 -4.377 TRP 3  NE1  polymer 1 1 20  ? ? ? 
PRD_001209 C13  C13  C 0 1 Y N N 82.378  -69.789 -16.057 16.094  -3.219 -3.866 TRP 3  CE2  polymer 1 1 21  ? ? ? 
PRD_001209 C14  C14  C 0 1 Y N N 80.786  -71.171 -14.878 17.093  -2.688 -1.719 TRP 3  CE3  polymer 1 1 22  ? ? ? 
PRD_001209 C15  C15  C 0 1 Y N N 82.482  -68.913 -14.981 17.367  -3.310 -4.420 TRP 3  CZ2  polymer 1 1 23  ? ? ? 
PRD_001209 C16  C16  C 0 1 Y N N 80.890  -70.302 -13.812 18.333  -2.783 -2.283 TRP 3  CZ3  polymer 1 1 24  ? ? ? 
PRD_001209 C17  C17  C 0 1 Y N N 81.732  -69.185 -13.870 18.474  -3.092 -3.630 TRP 3  CH2  polymer 1 1 25  ? ? ? 
PRD_001209 N5   N5   N 0 1 N N N 81.182  -74.918 -15.280 11.683  -1.266 0.674  PHE 4  N    polymer 1 1 26  ? ? ? 
PRD_001209 C18  C18  C 0 1 N N S 81.319  -75.052 -13.835 10.934  -0.988 1.902  PHE 4  CA   polymer 1 1 27  ? ? ? 
PRD_001209 C19  C19  C 0 1 N N N 82.426  -76.008 -13.413 9.887   -2.054 2.104  PHE 4  C    polymer 1 1 28  ? ? ? 
PRD_001209 O5   O5   O 0 1 N N N 82.799  -76.059 -12.240 9.778   -2.957 1.302  PHE 4  O    polymer 1 1 29  ? ? ? 
PRD_001209 C20  C20  C 0 1 N N N 79.986  -75.469 -13.216 10.255  0.378  1.788  PHE 4  CB   polymer 1 1 30  ? ? ? 
PRD_001209 C21  C21  C 0 1 Y N N 78.980  -74.359 -13.169 11.305  1.456  1.709  PHE 4  CG   polymer 1 1 31  ? ? ? 
PRD_001209 C22  C22  C 0 1 Y N N 78.915  -73.508 -12.078 11.795  1.854  0.479  PHE 4  CD1  polymer 1 1 32  ? ? ? 
PRD_001209 C23  C23  C 0 1 Y N N 78.118  -74.148 -14.230 11.774  2.050  2.866  PHE 4  CD2  polymer 1 1 33  ? ? ? 
PRD_001209 C24  C24  C 0 1 Y N N 77.999  -72.476 -12.040 12.758  2.843  0.407  PHE 4  CE1  polymer 1 1 34  ? ? ? 
PRD_001209 C25  C25  C 0 1 Y N N 77.196  -73.116 -14.198 12.737  3.039  2.793  PHE 4  CE2  polymer 1 1 35  ? ? ? 
PRD_001209 C26  C26  C 0 1 Y N N 77.138  -72.278 -13.100 13.231  3.434  1.564  PHE 4  CZ   polymer 1 1 36  ? ? ? 
PRD_001209 N6   N6   N 0 1 N N N 82.959  -76.752 -14.374 9.073   -2.004 3.177  ASN 5  N    polymer 1 1 37  ? ? ? 
PRD_001209 C27  C27  C 0 1 N N S 84.004  -77.725 -14.087 7.985   -2.975 3.317  ASN 5  CA   polymer 1 1 38  ? ? ? 
PRD_001209 C28  C28  C 0 1 N N N 85.407  -77.147 -14.193 6.813   -2.541 2.476  ASN 5  C    polymer 1 1 39  ? ? ? 
PRD_001209 O6   O6   O 0 1 N N N 86.292  -77.514 -13.429 6.880   -1.520 1.824  ASN 5  O    polymer 1 1 40  ? ? ? 
PRD_001209 C29  C29  C 0 1 N N N 83.876  -78.934 -15.013 7.559   -3.056 4.784  ASN 5  CB   polymer 1 1 41  ? ? ? 
PRD_001209 C30  C30  C 0 1 N N N 82.670  -79.797 -14.684 8.712   -3.555 5.616  ASN 5  CG   polymer 1 1 42  ? ? ? 
PRD_001209 O7   O7   O 0 1 N N N 81.822  -80.047 -15.539 9.795   -3.738 5.103  ASN 5  OD1  polymer 1 1 43  ? ? ? 
PRD_001209 N7   N7   N 0 1 N N N 82.592  -80.261 -13.441 8.539   -3.799 6.930  ASN 5  ND2  polymer 1 1 44  ? ? ? 
PRD_001209 N8   N8   N 0 1 N N N 85.591  -76.236 -15.142 5.690   -3.286 2.448  ILE 6  N    polymer 1 1 45  ? ? ? 
PRD_001209 C31  C31  C 0 1 N N S 86.902  -75.678 -15.470 4.514   -2.812 1.715  ILE 6  CA   polymer 1 1 46  ? ? ? 
PRD_001209 C32  C32  C 0 1 N N N 87.845  -75.474 -14.284 3.264   -3.297 2.403  ILE 6  C    polymer 1 1 47  ? ? ? 
PRD_001209 O8   O8   O 0 1 N N N 89.005  -75.883 -14.334 3.347   -3.953 3.420  ILE 6  O    polymer 1 1 48  ? ? ? 
PRD_001209 C33  C33  C 0 1 N N S 86.764  -74.343 -16.220 4.552   -3.353 0.285  ILE 6  CB   polymer 1 1 49  ? ? ? 
PRD_001209 C34  C34  C 0 1 N N N 85.893  -74.521 -17.464 4.736   -4.872 0.319  ILE 6  CG1  polymer 1 1 50  ? ? ? 
PRD_001209 C35  C35  C 0 1 N N N 88.138  -73.803 -16.589 5.718   -2.715 -0.472 ILE 6  CG2  polymer 1 1 51  ? ? ? 
PRD_001209 C36  C36  C 0 1 N N N 85.715  -73.254 -18.259 3.454   -5.530 0.832  ILE 6  CD1  polymer 1 1 52  ? ? ? 
PRD_001209 N9   N9   N 0 1 N N N 87.355  -74.844 -13.222 2.054   -3.002 1.889  THR 7  N    polymer 1 1 53  ? ? ? 
PRD_001209 C37  C37  C 0 1 N N S 88.196  -74.570 -12.061 0.838   -3.376 2.616  THR 7  CA   polymer 1 1 54  ? ? ? 
PRD_001209 C38  C38  C 0 1 N N N 88.824  -75.842 -11.504 -0.305  -3.518 1.643  THR 7  C    polymer 1 1 55  ? ? ? 
PRD_001209 O9   O9   O 0 1 N N N 89.808  -75.785 -10.766 -0.170  -3.159 0.493  THR 7  O    polymer 1 1 56  ? ? ? 
PRD_001209 C39  C39  C 0 1 N N R 87.423  -73.844 -10.946 0.503   -2.290 3.641  THR 7  CB   polymer 1 1 57  ? ? ? 
PRD_001209 O10  O10  O 0 1 N N N 86.084  -74.349 -10.889 1.568   -2.187 4.589  THR 7  OG1  polymer 1 1 58  ? ? ? 
PRD_001209 C40  C40  C 0 1 N N N 87.377  -72.348 -11.215 -0.792  -2.657 4.367  THR 7  CG2  polymer 1 1 59  ? ? ? 
PRD_001209 N10  N10  N 0 1 N N N 88.247  -76.986 -11.855 -1.476  -4.043 2.053  ASN 8  N    polymer 1 1 60  ? ? ? 
PRD_001209 C41  C41  C 0 1 N N S 88.800  -78.276 -11.463 -2.614  -4.104 1.132  ASN 8  CA   polymer 1 1 61  ? ? ? 
PRD_001209 C42  C42  C 0 1 N N N 89.985  -78.636 -12.350 -3.293  -2.760 1.083  ASN 8  C    polymer 1 1 62  ? ? ? 
PRD_001209 O11  O11  O 0 1 N N N 91.025  -79.088 -11.862 -2.852  -1.833 1.729  ASN 8  O    polymer 1 1 63  ? ? ? 
PRD_001209 C43  C43  C 0 1 N N N 87.730  -79.365 -11.541 -3.608  -5.161 1.618  ASN 8  CB   polymer 1 1 64  ? ? ? 
PRD_001209 C44  C44  C 0 1 N N N 88.119  -80.615 -10.782 -2.955  -6.519 1.581  ASN 8  CG   polymer 1 1 65  ? ? ? 
PRD_001209 O12  O12  O 0 1 N N N 88.445  -81.643 -11.377 -1.842  -6.644 1.116  ASN 8  OD1  polymer 1 1 66  ? ? ? 
PRD_001209 N11  N11  N 0 1 N N N 88.105  -80.529 -9.455  -3.608  -7.594 2.065  ASN 8  ND2  polymer 1 1 67  ? ? ? 
PRD_001209 N12  N12  N 0 1 N N N 89.812  -78.433 -13.654 -4.392  -2.588 0.321  DIV 9  N    polymer 1 1 68  ? ? ? 
PRD_001209 C45  C45  C 0 1 N N R 90.867  -78.611 -14.593 -4.986  -1.255 0.184  DIV 9  CA   polymer 1 1 69  ? ? ? 
PRD_001209 C46  C46  C 0 1 N N N 91.034  -80.055 -14.968 -5.497  -0.782 1.546  DIV 9  CB1  polymer 1 1 70  ? ? ? 
PRD_001209 C47  C47  C 0 1 N N N 92.343  -80.825 -14.821 -6.115  -1.943 2.282  DIV 9  CG1  polymer 1 1 71  ? ? ? 
PRD_001209 C48  C48  C 0 1 N N N 90.484  -77.885 -15.824 -3.930  -0.277 -0.333 DIV 9  CB2  polymer 1 1 72  ? ? ? 
PRD_001209 C49  C49  C 0 1 N N N 92.085  -77.879 -14.014 -6.135  -1.316 -0.790 DIV 9  C    polymer 1 1 73  ? ? ? 
PRD_001209 O13  O13  O 0 1 N N N 93.157  -78.429 -13.792 -7.277  -1.163 -0.413 DIV 9  O    polymer 1 1 74  ? ? ? 
PRD_001209 N13  N13  N 0 1 N N N 91.905  -76.448 -13.727 -5.858  -1.548 -2.112 LEU 10 N    polymer 1 1 75  ? ? ? 
PRD_001209 C50  C50  C 0 1 N N S 92.987  -75.609 -13.170 -7.052  -1.589 -2.992 LEU 10 CA   polymer 1 1 76  ? ? ? 
PRD_001209 C51  C51  C 0 1 N N N 93.521  -76.095 -11.812 -7.919  -2.746 -2.565 LEU 10 C    polymer 1 1 77  ? ? ? 
PRD_001209 O14  O14  O 0 1 N N N 94.708  -76.348 -11.710 -7.457  -3.652 -1.905 LEU 10 O    polymer 1 1 78  ? ? ? 
PRD_001209 C52  C52  C 0 1 N N N 92.474  -74.197 -13.077 -6.615  -1.783 -4.445 LEU 10 CB   polymer 1 1 79  ? ? ? 
PRD_001209 C53  C53  C 0 1 N N N 91.735  -73.624 -14.275 -5.744  -0.602 -4.877 LEU 10 CG   polymer 1 1 80  ? ? ? 
PRD_001209 C54  C54  C 0 1 N N N 91.303  -72.153 -14.083 -5.204  -0.855 -6.286 LEU 10 CD1  polymer 1 1 81  ? ? ? 
PRD_001209 C55  C55  C 0 1 N N N 92.412  -73.889 -15.592 -6.583  0.678  -4.875 LEU 10 CD2  polymer 1 1 82  ? ? ? 
PRD_001209 N14  N14  N 0 1 N N N 92.631  -76.229 -10.668 -9.232  -2.757 -2.933 TRP 11 N    polymer 1 1 83  ? ? ? 
PRD_001209 C56  C56  C 0 1 N N S 93.164  -76.677 -9.377  -10.026 -3.917 -2.476 TRP 11 CA   polymer 1 1 84  ? ? ? 
PRD_001209 C57  C57  C 0 1 N N N 93.979  -77.936 -9.593  -10.527 -3.640 -1.082 TRP 11 C    polymer 1 1 85  ? ? ? 
PRD_001209 O15  O15  O 0 1 N N N 95.051  -78.038 -9.053  -11.107 -2.607 -0.826 TRP 11 O    polymer 1 1 86  ? ? ? 
PRD_001209 C58  C58  C 0 1 N N N 92.106  -76.875 -8.279  -9.146  -5.169 -2.467 TRP 11 CB   polymer 1 1 87  ? ? ? 
PRD_001209 C59  C59  C 0 1 Y N N 92.566  -77.417 -6.925  -10.019 -6.397 -2.529 TRP 11 CG   polymer 1 1 88  ? ? ? 
PRD_001209 C60  C60  C 0 1 Y N N 93.130  -76.697 -5.876  -10.276 -7.245 -1.521 TRP 11 CD1  polymer 1 1 89  ? ? ? 
PRD_001209 C61  C61  C 0 1 Y N N 92.502  -78.750 -6.509  -10.751 -6.886 -3.699 TRP 11 CD2  polymer 1 1 90  ? ? ? 
PRD_001209 N15  N15  N 0 1 Y N N 93.391  -77.550 -4.876  -11.109 -8.241 -1.951 TRP 11 NE1  polymer 1 1 91  ? ? ? 
PRD_001209 C62  C62  C 0 1 Y N N 93.025  -78.793 -5.224  -11.419 -8.052 -3.279 TRP 11 CE2  polymer 1 1 92  ? ? ? 
PRD_001209 C63  C63  C 0 1 Y N N 92.042  -79.910 -7.120  -10.885 -6.443 -5.016 TRP 11 CE3  polymer 1 1 93  ? ? ? 
PRD_001209 C64  C64  C 0 1 Y N N 93.090  -80.002 -4.545  -12.208 -8.749 -4.188 TRP 11 CZ2  polymer 1 1 94  ? ? ? 
PRD_001209 C65  C65  C 0 1 Y N N 92.108  -81.121 -6.440  -11.664 -7.144 -5.892 TRP 11 CZ3  polymer 1 1 95  ? ? ? 
PRD_001209 C66  C66  C 0 1 Y N N 92.632  -81.164 -5.152  -12.326 -8.294 -5.483 TRP 11 CH2  polymer 1 1 96  ? ? ? 
PRD_001209 C67  C67  C 0 1 N N N 95.674  -79.944 -11.224 -11.203 -2.745 1.235  MK8 12 C    polymer 1 1 97  ? ? ? 
PRD_001209 N16  N16  N 0 1 N N N 93.460  -79.026 -10.464 -10.311 -4.582 -0.111 MK8 12 N    polymer 1 1 98  ? ? ? 
PRD_001209 O16  O16  O 0 1 N N N 96.654  -80.534 -10.794 -12.335 -2.426 1.529  MK8 12 O    polymer 1 1 99  ? ? ? 
PRD_001209 C68  C68  C 0 1 N N S 94.265  -80.266 -10.682 -10.805 -4.199 1.235  MK8 12 CA   polymer 1 1 100 ? ? ? 
PRD_001209 C69  C69  C 0 1 N N N 93.453  -81.067 -11.704 -9.679  -4.424 2.247  MK8 12 CB   polymer 1 1 101 ? ? ? 
PRD_001209 C70  C70  C 0 1 N N N 93.479  -82.873 -13.656 -7.975  -3.032 3.430  MK8 12 CD   polymer 1 1 102 ? ? ? 
PRD_001209 C71  C71  C 0 1 N N N 92.229  -82.217 -14.252 -7.356  -1.870 2.695  MK8 12 CE   polymer 1 1 103 ? ? ? 
PRD_001209 C72  C72  C 0 1 N N N 94.231  -82.120 -12.548 -9.454  -3.144 3.053  MK8 12 CG   polymer 1 1 104 ? ? ? 
PRD_001209 C73  C73  C 0 1 N N N 94.304  -81.007 -9.362  -12.014 -5.062 1.605  MK8 12 CB1  polymer 1 1 105 ? ? ? 
PRD_001209 N17  N17  N 0 1 N N N 95.810  -78.908 -12.287 -10.299 -1.800 0.907  ILE 13 N    polymer 1 1 106 ? ? ? 
PRD_001209 C74  C74  C 0 1 N N S 97.128  -78.570 -12.832 -10.696 -0.391 0.865  ILE 13 CA   polymer 1 1 107 ? ? ? 
PRD_001209 C75  C75  C 0 1 N N N 97.965  -77.961 -11.709 -9.659  0.401  0.112  ILE 13 C    polymer 1 1 108 ? ? ? 
PRD_001209 O17  O17  O 0 1 N N N 98.991  -78.510 -11.342 -9.086  -0.095 -0.834 ILE 13 O    polymer 1 1 109 ? ? ? 
PRD_001209 C76  C76  C 0 1 N N S 96.875  -77.697 -14.100 -10.814 0.149  2.292  ILE 13 CB   polymer 1 1 110 ? ? ? 
PRD_001209 C77  C77  C 0 1 N N N 96.349  -78.457 -15.334 -9.454  0.050  2.988  ILE 13 CG1  polymer 1 1 111 ? ? ? 
PRD_001209 C78  C78  C 0 1 N N N 98.123  -76.943 -14.509 -11.844 -0.676 3.066  ILE 13 CG2  polymer 1 1 112 ? ? ? 
PRD_001209 C79  C79  C 0 1 N N N 95.064  -77.927 -15.992 -9.489  0.850  4.292  ILE 13 CD1  polymer 1 1 113 ? ? ? 
PRD_001209 N18  N18  N 0 1 N N N 97.537  -76.716 -11.082 -9.368  1.662  0.491  LYS 14 N    polymer 1 1 114 ? ? ? 
PRD_001209 C80  C80  C 0 1 N N S 98.313  -76.106 -10.004 -8.422  2.461  -0.292 LYS 14 CA   polymer 1 1 115 ? ? ? 
PRD_001209 C81  C81  C 0 1 N N N 98.841  -77.096 -8.975  -7.652  3.373  0.629  LYS 14 C    polymer 1 1 116 ? ? ? 
PRD_001209 O18  O18  O 0 1 N N N 99.972  -76.956 -8.546  -7.872  3.356  1.822  LYS 14 O    polymer 1 1 117 ? ? ? 
PRD_001209 C82  C82  C 0 1 N N N 97.452  -75.077 -9.268  -9.189  3.301  -1.316 LYS 14 CB   polymer 1 1 118 ? ? ? 
PRD_001209 C83  C83  C 0 1 N N N 97.836  -73.591 -9.375  -9.923  2.374  -2.287 LYS 14 CG   polymer 1 1 119 ? ? ? 
PRD_001209 C84  C84  C 0 1 N N N 97.359  -72.668 -8.248  -10.597 3.210  -3.378 LYS 14 CD   polymer 1 1 120 ? ? ? 
PRD_001209 C85  C85  C 0 1 N N N 98.116  -71.363 -8.007  -11.248 2.279  -4.403 LYS 14 CE   polymer 1 1 121 ? ? ? 
PRD_001209 N19  N19  N 1 1 N N N 97.353  -70.142 -7.940  -11.991 3.079  -5.387 LYS 14 NZ   polymer 1 1 122 ? ? ? 
PRD_001209 N20  N20  N 0 1 N N N 98.044  -78.104 -8.636  -6.720  4.207  0.128  LYS 15 N    polymer 1 1 123 ? ? ? 
PRD_001209 C86  C86  C 0 1 N N S 98.488  -79.165 -7.740  -5.972  5.092  1.023  LYS 15 CA   polymer 1 1 124 ? ? ? 
PRD_001209 C87  C87  C 0 1 N N N 99.512  -80.069 -8.427  -5.484  6.291  0.252  LYS 15 C    polymer 1 1 125 ? ? ? 
PRD_001209 O19  O19  O 0 1 N N N 100.639 -80.214 -7.954  -5.736  6.396  -0.930 LYS 15 O    polymer 1 1 126 ? ? ? 
PRD_001209 C88  C88  C 0 1 N N N 97.296  -79.993 -7.257  -4.774  4.338  1.604  LYS 15 CB   polymer 1 1 127 ? ? ? 
PRD_001209 C89  C89  C 0 1 N N N 97.667  -81.374 -6.742  -5.272  3.194  2.489  LYS 15 CG   polymer 1 1 128 ? ? ? 
PRD_001209 C90  C90  C 0 1 N N N 97.105  -82.467 -7.637  -4.074  2.439  3.070  LYS 15 CD   polymer 1 1 129 ? ? ? 
PRD_001209 C91  C91  C 0 1 N N N 97.583  -83.841 -7.197  -4.573  1.295  3.955  LYS 15 CE   polymer 1 1 130 ? ? ? 
PRD_001209 N21  N21  N 1 1 N N N 97.768  -84.761 -8.353  -3.423  0.571  4.513  LYS 15 NZ   polymer 1 1 131 ? ? ? 
PRD_001209 N22  N22  N 0 1 N N N 99.120  -80.610 -9.576  -4.767  7.248  0.875  LYS 16 N    polymer 1 1 132 ? ? ? 
PRD_001209 C92  C92  C 0 1 N N S 100.015 -81.403 -10.405 -4.293  8.413  0.124  LYS 16 CA   polymer 1 1 133 ? ? ? 
PRD_001209 C93  C93  C 0 1 N N N 101.416 -80.800 -10.464 -3.073  8.984  0.801  LYS 16 C    polymer 1 1 134 ? ? ? 
PRD_001209 O20  O20  O 0 1 N N N 102.397 -81.483 -10.171 -2.643  8.468  1.811  LYS 16 O    polymer 1 1 135 ? ? ? 
PRD_001209 C94  C94  C 0 1 N N N 99.446  -81.547 -11.819 -5.395  9.474  0.080  LYS 16 CB   polymer 1 1 136 ? ? ? 
PRD_001209 C95  C95  C 0 1 N N N 98.879  -82.925 -12.122 -6.587  8.938  -0.716 LYS 16 CG   polymer 1 1 137 ? ? ? 
PRD_001209 C96  C96  C 0 1 N N N 99.495  -83.985 -11.224 -7.689  9.998  -0.760 LYS 16 CD   polymer 1 1 138 ? ? ? 
PRD_001209 C97  C97  C 0 1 N N N 100.460 -84.870 -11.996 -8.881  9.463  -1.556 LYS 16 CE   polymer 1 1 139 ? ? ? 
PRD_001209 N23  N23  N 1 1 N N N 99.809  -86.122 -12.469 -9.939  10.481 -1.598 LYS 16 NZ   polymer 1 1 140 ? ? ? 
PRD_001209 N24  N24  N 0 1 N N N 101.518 -79.527 -10.844 -2.461  10.068 0.284  LYS 17 N    polymer 1 1 141 ? ? ? 
PRD_001209 C98  C98  C 0 1 N N S 102.849 -78.900 -10.949 -1.276  10.623 0.942  LYS 17 CA   polymer 1 1 142 ? ? ? 
PRD_001209 C99  C99  C 0 1 N N N 102.763 -77.423 -11.274 -1.704  11.566 2.037  LYS 17 C    polymer 1 1 143 ? ? ? 
PRD_001209 O21  O21  O 0 1 N N N 102.338 -77.039 -12.403 -2.878  11.755 2.247  LYS 17 O    polymer 1 1 144 ? ? ? 
PRD_001209 C100 C100 C 0 1 N N N 103.755 -79.529 -12.001 -0.432  11.382 -0.084 LYS 17 CB   polymer 1 1 145 ? ? ? 
PRD_001209 C101 C101 C 0 1 N N N 105.090 -80.112 -11.565 0.106   10.402 -1.128 LYS 17 CG   polymer 1 1 146 ? ? ? 
PRD_001209 C102 C102 C 0 1 N N N 105.177 -81.627 -11.378 0.950   11.161 -2.154 LYS 17 CD   polymer 1 1 147 ? ? ? 
PRD_001209 C103 C103 C 0 1 N N N 105.915 -82.433 -12.420 1.488   10.181 -3.198 LYS 17 CE   polymer 1 1 148 ? ? ? 
PRD_001209 N25  N25  N 1 1 N N N 105.282 -83.656 -12.899 2.298   10.910 -4.182 LYS 17 NZ   polymer 1 1 149 ? ? ? 
PRD_001209 O22  O22  O 0 1 N Y N 103.118 -76.572 -10.415 -0.780  12.195 2.780  LYS 17 OXT  polymer 1 1 150 ? ? ? 
PRD_001209 H1   H1   H 0 1 N N N 81.267  -77.642 -22.769 17.417  1.129  -6.189 ACE 1  H1   polymer 1 1 151 ? ? ? 
PRD_001209 H2   H2   H 0 1 N N N 82.381  -78.548 -21.689 18.971  1.103  -5.321 ACE 1  H2   polymer 1 1 152 ? ? ? 
PRD_001209 H3   H3   H 0 1 N N N 80.697  -79.125 -21.931 18.087  -0.415 -5.610 ACE 1  H3   polymer 1 1 153 ? ? ? 
PRD_001209 H4   H4   H 0 1 N N N 81.832  -78.991 -19.669 18.615  -0.174 -2.977 ASN 2  H    polymer 1 1 154 ? ? ? 
PRD_001209 H5   H5   H 0 1 N N N 79.647  -77.066 -18.918 17.638  0.007  -0.879 ASN 2  HA   polymer 1 1 155 ? ? ? 
PRD_001209 H6   H6   H 0 1 N N N 79.492  -79.388 -18.083 16.435  2.472  -2.215 ASN 2  HB2  polymer 1 1 156 ? ? ? 
PRD_001209 H7   H7   H 0 1 N N N 80.974  -79.117 -17.105 16.324  2.110  -0.476 ASN 2  HB3  polymer 1 1 157 ? ? ? 
PRD_001209 H8   H8   H 0 0 N N N 78.573  -78.496 -14.560 17.614  4.452  -0.818 ASN 2  HD21 polymer 1 1 158 ? ? ? 
PRD_001209 H9   H9   H 0 0 N N N 79.573  -79.709 -15.287 19.284  4.286  -0.746 ASN 2  HD22 polymer 1 1 159 ? ? ? 
PRD_001209 H10  H10  H 0 1 N N N 80.230  -75.070 -18.602 15.435  -0.301 0.223  TRP 3  H    polymer 1 1 160 ? ? ? 
PRD_001209 H11  H11  H 0 1 N N N 82.733  -74.026 -18.037 13.173  -0.668 -1.587 TRP 3  HA   polymer 1 1 161 ? ? ? 
PRD_001209 H12  H12  H 0 1 N N N 80.761  -72.748 -18.790 14.467  -2.999 -0.103 TRP 3  HB2  polymer 1 1 162 ? ? ? 
PRD_001209 H13  H13  H 0 1 N N N 80.042  -72.912 -17.152 12.870  -3.062 -0.887 TRP 3  HB3  polymer 1 1 163 ? ? ? 
PRD_001209 H14  H14  H 0 1 N N N 82.895  -71.086 -19.014 12.828  -3.227 -3.523 TRP 3  HD1  polymer 1 1 164 ? ? ? 
PRD_001209 H15  H15  H 0 1 N N N 83.652  -69.080 -17.587 14.618  -3.591 -5.299 TRP 3  HE1  polymer 1 1 165 ? ? ? 
PRD_001209 H16  H16  H 0 1 N N N 80.133  -72.029 -14.823 16.991  -2.446 -0.671 TRP 3  HE3  polymer 1 1 166 ? ? ? 
PRD_001209 H17  H17  H 0 1 N N N 83.131  -68.050 -15.022 17.486  -3.551 -5.466 TRP 3  HZ2  polymer 1 1 167 ? ? ? 
PRD_001209 H18  H18  H 0 1 N N N 80.313  -70.486 -12.918 19.212  -2.615 -1.678 TRP 3  HZ3  polymer 1 1 168 ? ? ? 
PRD_001209 H19  H19  H 0 1 N N N 81.791  -68.523 -13.018 19.461  -3.163 -4.062 TRP 3  HH2  polymer 1 1 169 ? ? ? 
PRD_001209 H20  H20  H 0 1 N N N 80.375  -75.300 -15.731 11.275  -1.787 -0.036 PHE 4  H    polymer 1 1 170 ? ? ? 
PRD_001209 H21  H21  H 0 1 N N N 81.571  -74.063 -13.425 11.617  -0.984 2.751  PHE 4  HA   polymer 1 1 171 ? ? ? 
PRD_001209 H22  H22  H 0 1 N N N 79.568  -76.294 -13.811 9.639   0.403  0.888  PHE 4  HB2  polymer 1 1 172 ? ? ? 
PRD_001209 H23  H23  H 0 1 N N N 80.172  -75.815 -12.189 9.627   0.546  2.663  PHE 4  HB3  polymer 1 1 173 ? ? ? 
PRD_001209 H24  H24  H 0 1 N N N 79.589  -73.654 -11.247 11.426  1.393  -0.425 PHE 4  HD1  polymer 1 1 174 ? ? ? 
PRD_001209 H25  H25  H 0 1 N N N 78.165  -74.796 -15.093 11.387  1.742  3.826  PHE 4  HD2  polymer 1 1 175 ? ? ? 
PRD_001209 H26  H26  H 0 1 N N N 77.956  -71.823 -11.181 13.142  3.154  -0.553 PHE 4  HE1  polymer 1 1 176 ? ? ? 
PRD_001209 H27  H27  H 0 1 N N N 76.523  -72.966 -15.029 13.103  3.503  3.697  PHE 4  HE2  polymer 1 1 177 ? ? ? 
PRD_001209 H28  H28  H 0 1 N N N 76.421  -71.471 -13.072 13.984  4.206  1.508  PHE 4  HZ   polymer 1 1 178 ? ? ? 
PRD_001209 H29  H29  H 0 1 N N N 82.637  -76.642 -15.314 9.208   -1.325 3.857  ASN 5  H    polymer 1 1 179 ? ? ? 
PRD_001209 H30  H30  H 0 1 N N N 83.870  -78.083 -13.056 8.328   -3.955 2.984  ASN 5  HA   polymer 1 1 180 ? ? ? 
PRD_001209 H31  H31  H 0 1 N N N 83.781  -78.576 -16.049 7.262   -2.066 5.131  ASN 5  HB2  polymer 1 1 181 ? ? ? 
PRD_001209 H32  H32  H 0 1 N N N 84.784  -79.547 -14.919 6.717   -3.741 4.881  ASN 5  HB3  polymer 1 1 182 ? ? ? 
PRD_001209 H33  H33  H 0 0 N N N 81.821  -80.838 -13.170 7.672   -3.652 7.341  ASN 5  HD21 polymer 1 1 183 ? ? ? 
PRD_001209 H34  H34  H 0 0 N N N 83.304  -80.033 -12.777 9.281   -4.120 7.466  ASN 5  HD22 polymer 1 1 184 ? ? ? 
PRD_001209 H35  H35  H 0 1 N N N 84.795  -75.917 -15.656 5.661   -4.137 2.914  ILE 6  H    polymer 1 1 185 ? ? ? 
PRD_001209 H36  H36  H 0 1 N N N 87.400  -76.378 -16.157 4.516   -1.722 1.691  ILE 6  HA   polymer 1 1 186 ? ? ? 
PRD_001209 H37  H37  H 0 1 N N N 86.273  -73.620 -15.552 3.616   -3.112 -0.220 ILE 6  HB   polymer 1 1 187 ? ? ? 
PRD_001209 H38  H38  H 0 0 N N N 86.362  -75.276 -18.112 4.953   -5.234 -0.686 ILE 6  HG12 polymer 1 1 188 ? ? ? 
PRD_001209 H39  H39  H 0 0 N N N 84.901  -74.875 -17.147 5.564   -5.123 0.983  ILE 6  HG13 polymer 1 1 189 ? ? ? 
PRD_001209 H40  H40  H 0 0 N N N 88.026  -72.849 -17.124 6.660   -3.031 -0.022 ILE 6  HG21 polymer 1 1 190 ? ? ? 
PRD_001209 H41  H41  H 0 0 N N N 88.727  -73.643 -15.674 5.691   -3.030 -1.515 ILE 6  HG22 polymer 1 1 191 ? ? ? 
PRD_001209 H42  H42  H 0 0 N N N 88.655  -74.527 -17.235 5.636   -1.630 -0.417 ILE 6  HG23 polymer 1 1 192 ? ? ? 
PRD_001209 H43  H43  H 0 0 N N N 85.081  -73.456 -19.135 3.338   -5.320 1.896  ILE 6  HD11 polymer 1 1 193 ? ? ? 
PRD_001209 H44  H44  H 0 0 N N N 85.237  -72.490 -17.629 2.598   -5.131 0.288  ILE 6  HD12 polymer 1 1 194 ? ? ? 
PRD_001209 H45  H45  H 0 0 N N N 86.698  -72.890 -18.594 3.511   -6.607 0.679  ILE 6  HD13 polymer 1 1 195 ? ? ? 
PRD_001209 H46  H46  H 0 1 N N N 86.398  -74.554 -13.218 1.988   -2.543 1.037  THR 7  H    polymer 1 1 196 ? ? ? 
PRD_001209 H47  H47  H 0 1 N N N 89.015  -73.907 -12.377 0.998   -4.324 3.129  THR 7  HA   polymer 1 1 197 ? ? ? 
PRD_001209 H48  H48  H 0 1 N N N 87.936  -74.019 -9.989  0.377   -1.336 3.131  THR 7  HB   polymer 1 1 198 ? ? ? 
PRD_001209 H49  H49  H 0 1 N N N 85.605  -73.902 -10.201 2.422   -1.956 4.198  THR 7  HG1  polymer 1 1 199 ? ? ? 
PRD_001209 H50  H50  H 0 0 N N N 86.821  -71.847 -10.409 -0.724  -3.680 4.737  THR 7  HG21 polymer 1 1 200 ? ? ? 
PRD_001209 H51  H51  H 0 0 N N N 88.402  -71.951 -11.255 -0.944  -1.977 5.205  THR 7  HG22 polymer 1 1 201 ? ? ? 
PRD_001209 H52  H52  H 0 0 N N N 86.874  -72.164 -12.176 -1.632  -2.576 3.676  THR 7  HG23 polymer 1 1 202 ? ? ? 
PRD_001209 H53  H53  H 0 1 N N N 87.411  -76.961 -12.403 -1.567  -4.381 2.958  ASN 8  H    polymer 1 1 203 ? ? ? 
PRD_001209 H54  H54  H 0 1 N N N 89.154  -78.216 -10.423 -2.260  -4.369 0.135  ASN 8  HA   polymer 1 1 204 ? ? ? 
PRD_001209 H55  H55  H 0 1 N N N 86.795  -78.971 -11.117 -3.912  -4.931 2.639  ASN 8  HB2  polymer 1 1 205 ? ? ? 
PRD_001209 H56  H56  H 0 1 N N N 87.571  -79.629 -12.597 -4.484  -5.161 0.969  ASN 8  HB3  polymer 1 1 206 ? ? ? 
PRD_001209 H57  H57  H 0 0 N N N 88.366  -81.319 -8.900  -4.499  -7.493 2.437  ASN 8  HD21 polymer 1 1 207 ? ? ? 
PRD_001209 H58  H58  H 0 0 N N N 87.833  -79.674 -9.012  -3.188  -8.467 2.042  ASN 8  HD22 polymer 1 1 208 ? ? ? 
PRD_001209 H59  H59  H 0 1 N N N 88.913  -78.146 -13.984 -4.789  -3.345 -0.136 DIV 9  H    polymer 1 1 209 ? ? ? 
PRD_001209 H60  H60  H 0 0 N N N 90.294  -80.607 -14.370 -4.665  -0.385 2.128  DIV 9  HB11 polymer 1 1 210 ? ? ? 
PRD_001209 H61  H61  H 0 0 N N N 90.767  -80.120 -16.033 -6.245  -0.003 1.403  DIV 9  HB12 polymer 1 1 211 ? ? ? 
PRD_001209 H62  H62  H 0 0 N N N 93.293  -80.399 -15.107 -5.535  -2.835 2.468  DIV 9  HG13 polymer 1 1 212 ? ? ? 
PRD_001209 H63  H63  H 0 0 N N N 91.276  -77.998 -16.579 -3.566  -0.614 -1.304 DIV 9  HB21 polymer 1 1 213 ? ? ? 
PRD_001209 H64  H64  H 0 0 N N N 89.543  -78.299 -16.216 -4.372  0.714  -0.435 DIV 9  HB22 polymer 1 1 214 ? ? ? 
PRD_001209 H65  H65  H 0 0 N N N 90.347  -76.818 -15.593 -3.099  -0.233 0.371  DIV 9  HB23 polymer 1 1 215 ? ? ? 
PRD_001209 H66  H66  H 0 1 N N N 91.018  -76.027 -13.916 -4.956  -1.673 -2.445 LEU 10 H    polymer 1 1 216 ? ? ? 
PRD_001209 H67  H67  H 0 1 N N N 93.828  -75.617 -13.879 -7.611  -0.658 -2.895 LEU 10 HA   polymer 1 1 217 ? ? ? 
PRD_001209 H68  H68  H 0 1 N N N 91.787  -74.155 -12.219 -6.043  -2.707 -4.532 LEU 10 HB2  polymer 1 1 218 ? ? ? 
PRD_001209 H69  H69  H 0 1 N N N 93.340  -73.547 -12.886 -7.495  -1.840 -5.085 LEU 10 HB3  polymer 1 1 219 ? ? ? 
PRD_001209 H70  H70  H 0 1 N N N 90.791  -74.187 -14.321 -4.911  -0.491 -4.183 LEU 10 HG   polymer 1 1 220 ? ? ? 
PRD_001209 H71  H71  H 0 0 N N N 90.776  -71.804 -14.984 -6.037  -0.966 -6.980 LEU 10 HD11 polymer 1 1 221 ? ? ? 
PRD_001209 H72  H72  H 0 0 N N N 90.632  -72.078 -13.214 -4.583  -0.013 -6.594 LEU 10 HD12 polymer 1 1 222 ? ? ? 
PRD_001209 H73  H73  H 0 0 N N N 92.193  -71.529 -13.914 -4.606  -1.767 -6.288 LEU 10 HD13 polymer 1 1 223 ? ? ? 
PRD_001209 H74  H74  H 0 0 N N N 91.819  -73.445 -16.405 -7.364  0.601  -5.631 LEU 10 HD21 polymer 1 1 224 ? ? ? 
PRD_001209 H75  H75  H 0 0 N N N 93.417  -73.441 -15.584 -7.039  0.811  -3.894 LEU 10 HD22 polymer 1 1 225 ? ? ? 
PRD_001209 H76  H76  H 0 0 N N N 92.495  -74.974 -15.749 -5.944  1.532  -5.098 LEU 10 HD23 polymer 1 1 226 ? ? ? 
PRD_001209 H77  H77  H 0 1 N N N 91.658  -76.016 -10.762 -9.622  -2.045 -3.464 TRP 11 H    polymer 1 1 227 ? ? ? 
PRD_001209 H78  H78  H 0 1 N N N 93.856  -75.903 -9.015  -10.872 -4.068 -3.146 TRP 11 HA   polymer 1 1 228 ? ? ? 
PRD_001209 H79  H79  H 0 1 N N N 91.637  -75.897 -8.097  -8.481  -5.153 -3.329 TRP 11 HB2  polymer 1 1 229 ? ? ? 
PRD_001209 H80  H80  H 0 1 N N N 91.354  -77.575 -8.672  -8.554  -5.190 -1.551 TRP 11 HB3  polymer 1 1 230 ? ? ? 
PRD_001209 H81  H81  H 0 1 N N N 93.324  -75.635 -5.869  -9.884  -7.155 -0.519 TRP 11 HD1  polymer 1 1 231 ? ? ? 
PRD_001209 H82  H82  H 0 1 N N N 93.799  -77.297 -3.999  -11.436 -8.971 -1.402 TRP 11 HE1  polymer 1 1 232 ? ? ? 
PRD_001209 H83  H83  H 0 1 N N N 91.635  -79.871 -8.119  -10.374 -5.549 -5.341 TRP 11 HE3  polymer 1 1 233 ? ? ? 
PRD_001209 H84  H84  H 0 1 N N N 93.497  -80.039 -3.545  -12.726 -9.646 -3.880 TRP 11 HZ2  polymer 1 1 234 ? ? ? 
PRD_001209 H85  H85  H 0 1 N N N 91.753  -82.026 -6.911  -11.767 -6.800 -6.911 TRP 11 HZ3  polymer 1 1 235 ? ? ? 
PRD_001209 H86  H86  H 0 1 N N N 92.683  -82.104 -4.623  -12.939 -8.837 -6.187 TRP 11 HH2  polymer 1 1 236 ? ? ? 
PRD_001209 H87  H87  H 0 1 N N N 92.568  -78.928 -10.905 -9.872  -5.429 -0.288 MK8 12 H    polymer 1 1 237 ? ? ? 
PRD_001209 H88  H88  H 0 1 N N N 92.661  -81.599 -11.157 -9.953  -5.235 2.921  MK8 12 HB   polymer 1 1 238 ? ? ? 
PRD_001209 H89  H89  H 0 1 N N N 92.998  -80.350 -12.403 -8.763  -4.686 1.717  MK8 12 HBA  polymer 1 1 239 ? ? ? 
PRD_001209 H90  H90  H 0 1 N N N 94.188  -83.034 -14.481 -7.459  -3.952 3.155  MK8 12 HD   polymer 1 1 240 ? ? ? 
PRD_001209 H91  H91  H 0 1 N N N 93.172  -83.844 -13.241 -7.885  -2.872 4.504  MK8 12 HDA  polymer 1 1 241 ? ? ? 
PRD_001209 H92  H92  H 0 1 N N N 91.285  -82.741 -14.264 -7.936  -0.978 2.510  MK8 12 HEB  polymer 1 1 242 ? ? ? 
PRD_001209 H93  H93  H 0 1 N N N 94.619  -82.875 -11.848 -9.742  -2.281 2.453  MK8 12 HG   polymer 1 1 243 ? ? ? 
PRD_001209 H94  H94  H 0 1 N N N 95.072  -81.596 -13.025 -10.058 -3.174 3.959  MK8 12 HGA  polymer 1 1 244 ? ? ? 
PRD_001209 H95  H95  H 0 1 N N N 93.277  -81.210 -9.024  -12.809 -4.905 0.876  MK8 12 HB1  polymer 1 1 245 ? ? ? 
PRD_001209 H96  H96  H 0 0 N N N 94.842  -81.958 -9.491  -11.723 -6.113 1.604  MK8 12 HB1A polymer 1 1 246 ? ? ? 
PRD_001209 H97  H97  H 0 0 N N N 94.822  -80.392 -8.612  -12.369 -4.784 2.596  MK8 12 HB1B polymer 1 1 247 ? ? ? 
PRD_001209 H98  H98  H 0 1 N N N 94.996  -78.440 -12.631 -9.386  -2.053 0.700  ILE 13 H    polymer 1 1 248 ? ? ? 
PRD_001209 H99  H99  H 0 1 N N N 97.623  -79.496 -13.160 -11.659 -0.299 0.362  ILE 13 HA   polymer 1 1 249 ? ? ? 
PRD_001209 H100 H100 H 0 1 N N N 96.113  -76.952 -13.829 -11.131 1.191  2.262  ILE 13 HB   polymer 1 1 250 ? ? ? 
PRD_001209 H101 H101 H 0 0 N N N 97.142  -78.440 -16.096 -9.234  -0.994 3.209  ILE 13 HG12 polymer 1 1 251 ? ? ? 
PRD_001209 H102 H102 H 0 0 N N N 96.159  -79.496 -15.026 -8.681  0.454  2.334  ILE 13 HG13 polymer 1 1 252 ? ? ? 
PRD_001209 H103 H103 H 0 0 N N N 97.911  -76.339 -15.404 -11.927 -0.291 4.083  ILE 13 HG21 polymer 1 1 253 ? ? ? 
PRD_001209 H104 H104 H 0 0 N N N 98.438  -76.283 -13.688 -12.812 -0.605 2.571  ILE 13 HG22 polymer 1 1 254 ? ? ? 
PRD_001209 H105 H105 H 0 0 N N N 98.927  -77.659 -14.733 -11.526 -1.718 3.097  ILE 13 HG23 polymer 1 1 255 ? ? ? 
PRD_001209 H106 H106 H 0 0 N N N 94.805  -78.559 -16.854 -9.626  1.908  4.065  ILE 13 HD11 polymer 1 1 256 ? ? ? 
PRD_001209 H107 H107 H 0 0 N N N 94.242  -77.949 -15.261 -10.316 0.502  4.910  ILE 13 HD12 polymer 1 1 257 ? ? ? 
PRD_001209 H108 H108 H 0 0 N N N 95.225  -76.893 -16.331 -8.550  0.712  4.828  ILE 13 HD13 polymer 1 1 258 ? ? ? 
PRD_001209 H109 H109 H 0 1 N N N 96.698  -76.272 -11.395 -9.785  2.040  1.281  LYS 14 H    polymer 1 1 259 ? ? ? 
PRD_001209 H110 H110 H 0 1 N N N 99.173  -75.578 -10.441 -7.729  1.799  -0.810 LYS 14 HA   polymer 1 1 260 ? ? ? 
PRD_001209 H111 H111 H 0 1 N N N 96.426  -75.176 -9.653  -9.911  3.933  -0.800 LYS 14 HB2  polymer 1 1 261 ? ? ? 
PRD_001209 H112 H112 H 0 1 N N N 97.470  -75.342 -8.200  -8.489  3.927  -1.870 LYS 14 HB3  polymer 1 1 262 ? ? ? 
PRD_001209 H113 H113 H 0 1 N N N 98.934  -73.533 -9.409  -9.211  1.687  -2.743 LYS 14 HG2  polymer 1 1 263 ? ? ? 
PRD_001209 H114 H114 H 0 1 N N N 97.419  -73.207 -10.318 -10.680 1.806  -1.745 LYS 14 HG3  polymer 1 1 264 ? ? ? 
PRD_001209 H115 H115 H 0 1 N N N 96.314  -72.402 -8.466  -11.359 3.846  -2.929 LYS 14 HD2  polymer 1 1 265 ? ? ? 
PRD_001209 H116 H116 H 0 1 N N N 97.403  -73.247 -7.313  -9.850  3.830  -3.873 LYS 14 HD3  polymer 1 1 266 ? ? ? 
PRD_001209 H117 H117 H 0 1 N N N 98.652  -71.467 -7.052  -10.476 1.703  -4.912 LYS 14 HE2  polymer 1 1 267 ? ? ? 
PRD_001209 H118 H118 H 0 1 N N N 98.843  -71.250 -8.825  -11.932 1.600  -3.895 LYS 14 HE3  polymer 1 1 268 ? ? ? 
PRD_001209 H119 H119 H 0 1 N N N 97.970  -69.371 -7.779  -12.420 2.465  -6.063 LYS 14 HZ1  polymer 1 1 269 ? ? ? 
PRD_001209 H120 H120 H 0 1 N N N 96.867  -70.005 -8.803  -12.706 3.612  -4.915 LYS 14 HZ2  polymer 1 1 270 ? ? ? 
PRD_001209 H121 H121 H 0 1 N N N 96.693  -70.202 -7.191  -11.357 3.707  -5.857 LYS 14 HZ3  polymer 1 1 271 ? ? ? 
PRD_001209 H122 H122 H 0 1 N N N 97.115  -78.136 -9.005  -6.544  4.220  -0.826 LYS 15 H    polymer 1 1 272 ? ? ? 
PRD_001209 H123 H123 H 0 1 N N N 98.968  -78.713 -6.860  -6.621  5.422  1.834  LYS 15 HA   polymer 1 1 273 ? ? ? 
PRD_001209 H124 H124 H 0 1 N N N 96.800  -79.443 -6.444  -4.172  3.932  0.791  LYS 15 HB2  polymer 1 1 274 ? ? ? 
PRD_001209 H125 H125 H 0 1 N N N 96.597  -80.114 -8.097  -4.168  5.021  2.199  LYS 15 HB3  polymer 1 1 275 ? ? ? 
PRD_001209 H126 H126 H 0 1 N N N 98.763  -81.463 -6.713  -5.874  3.600  3.302  LYS 15 HG2  polymer 1 1 276 ? ? ? 
PRD_001209 H127 H127 H 0 1 N N N 97.262  -81.499 -5.727  -5.878  2.511  1.894  LYS 15 HG3  polymer 1 1 277 ? ? ? 
PRD_001209 H128 H128 H 0 1 N N N 96.006  -82.438 -7.591  -3.472  2.033  2.257  LYS 15 HD2  polymer 1 1 278 ? ? ? 
PRD_001209 H129 H129 H 0 1 N N N 97.434  -82.288 -8.671  -3.468  3.122  3.665  LYS 15 HD3  polymer 1 1 279 ? ? ? 
PRD_001209 H130 H130 H 0 1 N N N 98.543  -83.732 -6.672  -5.175  1.701  4.768  LYS 15 HE2  polymer 1 1 280 ? ? ? 
PRD_001209 H131 H131 H 0 1 N N N 96.838  -84.274 -6.513  -5.179  0.612  3.360  LYS 15 HE3  polymer 1 1 281 ? ? ? 
PRD_001209 H132 H132 H 0 1 N N N 98.082  -85.652 -8.024  -2.865  0.195  3.760  LYS 15 HZ1  polymer 1 1 282 ? ? ? 
PRD_001209 H133 H133 H 0 1 N N N 96.898  -84.871 -8.834  -2.862  1.203  5.064  LYS 15 HZ2  polymer 1 1 283 ? ? ? 
PRD_001209 H134 H134 H 0 1 N N N 98.448  -84.378 -8.978  -3.751  -0.184 5.097  LYS 15 HZ3  polymer 1 1 284 ? ? ? 
PRD_001209 H135 H135 H 0 1 N N N 98.178  -80.467 -9.881  -4.565  7.164  1.820  LYS 16 H    polymer 1 1 285 ? ? ? 
PRD_001209 H136 H136 H 0 1 N N N 100.099 -82.411 -9.972  -4.037  8.112  -0.891 LYS 16 HA   polymer 1 1 286 ? ? ? 
PRD_001209 H137 H137 H 0 1 N N N 98.642  -80.807 -11.945 -5.713  9.710  1.095  LYS 16 HB2  polymer 1 1 287 ? ? ? 
PRD_001209 H138 H138 H 0 1 N N N 100.252 -81.339 -12.539 -5.013  10.375 -0.400 LYS 16 HB3  polymer 1 1 288 ? ? ? 
PRD_001209 H139 H139 H 0 1 N N N 97.791  -82.908 -11.962 -6.269  8.701  -1.731 LYS 16 HG2  polymer 1 1 289 ? ? ? 
PRD_001209 H140 H140 H 0 1 N N N 99.091  -83.177 -13.172 -6.969  8.037  -0.235 LYS 16 HG3  polymer 1 1 290 ? ? ? 
PRD_001209 H141 H141 H 0 1 N N N 100.039 -83.490 -10.406 -8.006  10.235 0.255  LYS 16 HD2  polymer 1 1 291 ? ? ? 
PRD_001209 H142 H142 H 0 1 N N N 98.693  -84.610 -10.805 -7.307  10.899 -1.240 LYS 16 HD3  polymer 1 1 292 ? ? ? 
PRD_001209 H143 H143 H 0 1 N N N 100.834 -84.313 -12.868 -8.563  9.226  -2.571 LYS 16 HE2  polymer 1 1 293 ? ? ? 
PRD_001209 H144 H144 H 0 1 N N N 101.303 -85.134 -11.340 -9.263  8.562  -1.075 LYS 16 HE3  polymer 1 1 294 ? ? ? 
PRD_001209 H145 H145 H 0 1 N N N 100.474 -86.675 -12.971 -10.725 10.127 -2.123 LYS 16 HZ1  polymer 1 1 295 ? ? ? 
PRD_001209 H146 H146 H 0 1 N N N 99.471  -86.639 -11.683 -10.233 10.700 -0.658 LYS 16 HZ2  polymer 1 1 296 ? ? ? 
PRD_001209 H147 H147 H 0 1 N N N 99.044  -85.893 -13.071 -9.585  11.315 -2.043 LYS 16 HZ3  polymer 1 1 297 ? ? ? 
PRD_001209 H148 H148 H 0 1 N N N 100.696 -78.999 -11.057 -2.806  10.481 -0.523 LYS 17 H    polymer 1 1 298 ? ? ? 
PRD_001209 H149 H149 H 0 1 N N N 103.352 -78.999 -9.976  -0.685  9.813  1.370  LYS 17 HA   polymer 1 1 299 ? ? ? 
PRD_001209 H150 H150 H 0 1 N N N 103.185 -80.343 -12.473 -1.048  12.135 -0.576 LYS 17 HB2  polymer 1 1 300 ? ? ? 
PRD_001209 H151 H151 H 0 1 N N N 103.971 -78.751 -12.748 0.402   11.869 0.421  LYS 17 HB3  polymer 1 1 301 ? ? ? 
PRD_001209 H152 H152 H 0 1 N N N 105.835 -79.831 -12.324 0.722   9.649  -0.636 LYS 17 HG2  polymer 1 1 302 ? ? ? 
PRD_001209 H153 H153 H 0 1 N N N 105.353 -79.647 -10.604 -0.728  9.915  -1.633 LYS 17 HG3  polymer 1 1 303 ? ? ? 
PRD_001209 H154 H154 H 0 1 N N N 105.673 -81.809 -10.413 0.334   11.914 -2.645 LYS 17 HD2  polymer 1 1 304 ? ? ? 
PRD_001209 H155 H155 H 0 1 N N N 104.147 -82.010 -11.338 1.784   11.648 -1.649 LYS 17 HD3  polymer 1 1 305 ? ? ? 
PRD_001209 H156 H156 H 0 1 N N N 106.072 -81.780 -13.291 2.104   9.428  -2.706 LYS 17 HE2  polymer 1 1 306 ? ? ? 
PRD_001209 H157 H157 H 0 1 N N N 106.889 -82.712 -11.991 0.654   9.694  -3.703 LYS 17 HE3  polymer 1 1 307 ? ? ? 
PRD_001209 H158 H158 H 0 1 N N N 105.870 -84.091 -13.581 1.727   11.606 -4.638 LYS 17 HZ1  polymer 1 1 308 ? ? ? 
PRD_001209 H159 H159 H 0 1 N N N 105.142 -84.282 -12.131 3.070   11.361 -3.715 LYS 17 HZ2  polymer 1 1 309 ? ? ? 
PRD_001209 H160 H160 H 0 1 N N N 104.399 -83.434 -13.313 2.653   10.263 -4.871 LYS 17 HZ3  polymer 1 1 310 ? ? ? 
PRD_001209 H161 H161 H 0 1 N Y N 103.005 -75.698 -10.769 -1.102  12.790 3.470  LYS 17 HXT  polymer 1 1 311 ? ? ? 
# 
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_001209 C1   O1   DOUB N N 1   
PRD_001209 C1   C2   SING N N 2   
PRD_001209 C2   H1   SING N N 3   
PRD_001209 C2   H2   SING N N 4   
PRD_001209 C2   H3   SING N N 5   
PRD_001209 N1   C3   SING N N 6   
PRD_001209 N1   H4   SING N N 7   
PRD_001209 C3   C4   SING N N 8   
PRD_001209 C3   C5   SING N N 9   
PRD_001209 C3   H5   SING N N 10  
PRD_001209 C4   O2   DOUB N N 11  
PRD_001209 C5   C6   SING N N 12  
PRD_001209 C5   H6   SING N N 13  
PRD_001209 C5   H7   SING N N 14  
PRD_001209 C6   O3   DOUB N N 15  
PRD_001209 C6   N2   SING N N 16  
PRD_001209 N2   H8   SING N N 17  
PRD_001209 N2   H9   SING N N 18  
PRD_001209 N3   C7   SING N N 19  
PRD_001209 N3   H10  SING N N 20  
PRD_001209 C7   C8   SING N N 21  
PRD_001209 C7   C9   SING N N 22  
PRD_001209 C7   H11  SING N N 23  
PRD_001209 C8   O4   DOUB N N 24  
PRD_001209 C9   C10  SING N N 25  
PRD_001209 C9   H12  SING N N 26  
PRD_001209 C9   H13  SING N N 27  
PRD_001209 C10  C11  DOUB Y N 28  
PRD_001209 C10  C12  SING Y N 29  
PRD_001209 C11  N4   SING Y N 30  
PRD_001209 C11  H14  SING N N 31  
PRD_001209 C12  C13  DOUB Y N 32  
PRD_001209 C12  C14  SING Y N 33  
PRD_001209 N4   C13  SING Y N 34  
PRD_001209 N4   H15  SING N N 35  
PRD_001209 C13  C15  SING Y N 36  
PRD_001209 C14  C16  DOUB Y N 37  
PRD_001209 C14  H16  SING N N 38  
PRD_001209 C15  C17  DOUB Y N 39  
PRD_001209 C15  H17  SING N N 40  
PRD_001209 C16  C17  SING Y N 41  
PRD_001209 C16  H18  SING N N 42  
PRD_001209 C17  H19  SING N N 43  
PRD_001209 N5   C18  SING N N 44  
PRD_001209 N5   H20  SING N N 45  
PRD_001209 C18  C19  SING N N 46  
PRD_001209 C18  C20  SING N N 47  
PRD_001209 C18  H21  SING N N 48  
PRD_001209 C19  O5   DOUB N N 49  
PRD_001209 C20  C21  SING N N 50  
PRD_001209 C20  H22  SING N N 51  
PRD_001209 C20  H23  SING N N 52  
PRD_001209 C21  C22  DOUB Y N 53  
PRD_001209 C21  C23  SING Y N 54  
PRD_001209 C22  C24  SING Y N 55  
PRD_001209 C22  H24  SING N N 56  
PRD_001209 C23  C25  DOUB Y N 57  
PRD_001209 C23  H25  SING N N 58  
PRD_001209 C24  C26  DOUB Y N 59  
PRD_001209 C24  H26  SING N N 60  
PRD_001209 C25  C26  SING Y N 61  
PRD_001209 C25  H27  SING N N 62  
PRD_001209 C26  H28  SING N N 63  
PRD_001209 N6   C27  SING N N 64  
PRD_001209 N6   H29  SING N N 65  
PRD_001209 C27  C28  SING N N 66  
PRD_001209 C27  C29  SING N N 67  
PRD_001209 C27  H30  SING N N 68  
PRD_001209 C28  O6   DOUB N N 69  
PRD_001209 C29  C30  SING N N 70  
PRD_001209 C29  H31  SING N N 71  
PRD_001209 C29  H32  SING N N 72  
PRD_001209 C30  O7   DOUB N N 73  
PRD_001209 C30  N7   SING N N 74  
PRD_001209 N7   H33  SING N N 75  
PRD_001209 N7   H34  SING N N 76  
PRD_001209 N8   C31  SING N N 77  
PRD_001209 N8   H35  SING N N 78  
PRD_001209 C31  C32  SING N N 79  
PRD_001209 C31  C33  SING N N 80  
PRD_001209 C31  H36  SING N N 81  
PRD_001209 C32  O8   DOUB N N 82  
PRD_001209 C33  C34  SING N N 83  
PRD_001209 C33  C35  SING N N 84  
PRD_001209 C33  H37  SING N N 85  
PRD_001209 C34  C36  SING N N 86  
PRD_001209 C34  H38  SING N N 87  
PRD_001209 C34  H39  SING N N 88  
PRD_001209 C35  H40  SING N N 89  
PRD_001209 C35  H41  SING N N 90  
PRD_001209 C35  H42  SING N N 91  
PRD_001209 C36  H43  SING N N 92  
PRD_001209 C36  H44  SING N N 93  
PRD_001209 C36  H45  SING N N 94  
PRD_001209 N9   C37  SING N N 95  
PRD_001209 N9   H46  SING N N 96  
PRD_001209 C37  C38  SING N N 97  
PRD_001209 C37  C39  SING N N 98  
PRD_001209 C37  H47  SING N N 99  
PRD_001209 C38  O9   DOUB N N 100 
PRD_001209 C39  O10  SING N N 101 
PRD_001209 C39  C40  SING N N 102 
PRD_001209 C39  H48  SING N N 103 
PRD_001209 O10  H49  SING N N 104 
PRD_001209 C40  H50  SING N N 105 
PRD_001209 C40  H51  SING N N 106 
PRD_001209 C40  H52  SING N N 107 
PRD_001209 N10  C41  SING N N 108 
PRD_001209 N10  H53  SING N N 109 
PRD_001209 C41  C42  SING N N 110 
PRD_001209 C41  C43  SING N N 111 
PRD_001209 C41  H54  SING N N 112 
PRD_001209 C42  O11  DOUB N N 113 
PRD_001209 C43  C44  SING N N 114 
PRD_001209 C43  H55  SING N N 115 
PRD_001209 C43  H56  SING N N 116 
PRD_001209 C44  O12  DOUB N N 117 
PRD_001209 C44  N11  SING N N 118 
PRD_001209 N11  H57  SING N N 119 
PRD_001209 N11  H58  SING N N 120 
PRD_001209 N12  C45  SING N N 121 
PRD_001209 N12  H59  SING N N 122 
PRD_001209 C45  C46  SING N N 123 
PRD_001209 C45  C48  SING N N 124 
PRD_001209 C45  C49  SING N N 125 
PRD_001209 C46  C47  SING N N 126 
PRD_001209 C46  H60  SING N N 127 
PRD_001209 C46  H61  SING N N 128 
PRD_001209 C47  H62  SING N N 129 
PRD_001209 C48  H63  SING N N 130 
PRD_001209 C48  H64  SING N N 131 
PRD_001209 C48  H65  SING N N 132 
PRD_001209 C49  O13  DOUB N N 133 
PRD_001209 N13  C50  SING N N 134 
PRD_001209 N13  H66  SING N N 135 
PRD_001209 C50  C51  SING N N 136 
PRD_001209 C50  C52  SING N N 137 
PRD_001209 C50  H67  SING N N 138 
PRD_001209 C51  O14  DOUB N N 139 
PRD_001209 C52  C53  SING N N 140 
PRD_001209 C52  H68  SING N N 141 
PRD_001209 C52  H69  SING N N 142 
PRD_001209 C53  C54  SING N N 143 
PRD_001209 C53  C55  SING N N 144 
PRD_001209 C53  H70  SING N N 145 
PRD_001209 C54  H71  SING N N 146 
PRD_001209 C54  H72  SING N N 147 
PRD_001209 C54  H73  SING N N 148 
PRD_001209 C55  H74  SING N N 149 
PRD_001209 C55  H75  SING N N 150 
PRD_001209 C55  H76  SING N N 151 
PRD_001209 N14  C56  SING N N 152 
PRD_001209 N14  H77  SING N N 153 
PRD_001209 C56  C57  SING N N 154 
PRD_001209 C56  C58  SING N N 155 
PRD_001209 C56  H78  SING N N 156 
PRD_001209 C57  O15  DOUB N N 157 
PRD_001209 C58  C59  SING N N 158 
PRD_001209 C58  H79  SING N N 159 
PRD_001209 C58  H80  SING N N 160 
PRD_001209 C59  C60  DOUB Y N 161 
PRD_001209 C59  C61  SING Y N 162 
PRD_001209 C60  N15  SING Y N 163 
PRD_001209 C60  H81  SING N N 164 
PRD_001209 C61  C62  DOUB Y N 165 
PRD_001209 C61  C63  SING Y N 166 
PRD_001209 N15  C62  SING Y N 167 
PRD_001209 N15  H82  SING N N 168 
PRD_001209 C62  C64  SING Y N 169 
PRD_001209 C63  C65  DOUB Y N 170 
PRD_001209 C63  H83  SING N N 171 
PRD_001209 C64  C66  DOUB Y N 172 
PRD_001209 C64  H84  SING N N 173 
PRD_001209 C65  C66  SING Y N 174 
PRD_001209 C65  H85  SING N N 175 
PRD_001209 C66  H86  SING N N 176 
PRD_001209 C67  C68  SING N N 177 
PRD_001209 N16  H87  SING N N 178 
PRD_001209 O16  C67  DOUB N N 179 
PRD_001209 C68  N16  SING N N 180 
PRD_001209 C68  C69  SING N N 181 
PRD_001209 C69  H88  SING N N 182 
PRD_001209 C69  H89  SING N N 183 
PRD_001209 C70  C72  SING N N 184 
PRD_001209 C70  H90  SING N N 185 
PRD_001209 C70  H91  SING N N 186 
PRD_001209 C71  C70  SING N N 187 
PRD_001209 C71  H92  SING N N 188 
PRD_001209 C72  C69  SING N N 189 
PRD_001209 C72  H93  SING N N 190 
PRD_001209 C72  H94  SING N N 191 
PRD_001209 C73  C68  SING N N 192 
PRD_001209 C73  H95  SING N N 193 
PRD_001209 C73  H96  SING N N 194 
PRD_001209 C73  H97  SING N N 195 
PRD_001209 N17  C74  SING N N 196 
PRD_001209 N17  H98  SING N N 197 
PRD_001209 C74  C75  SING N N 198 
PRD_001209 C74  C76  SING N N 199 
PRD_001209 C74  H99  SING N N 200 
PRD_001209 C75  O17  DOUB N N 201 
PRD_001209 C76  C77  SING N N 202 
PRD_001209 C76  C78  SING N N 203 
PRD_001209 C76  H100 SING N N 204 
PRD_001209 C77  C79  SING N N 205 
PRD_001209 C77  H101 SING N N 206 
PRD_001209 C77  H102 SING N N 207 
PRD_001209 C78  H103 SING N N 208 
PRD_001209 C78  H104 SING N N 209 
PRD_001209 C78  H105 SING N N 210 
PRD_001209 C79  H106 SING N N 211 
PRD_001209 C79  H107 SING N N 212 
PRD_001209 C79  H108 SING N N 213 
PRD_001209 N18  C80  SING N N 214 
PRD_001209 N18  H109 SING N N 215 
PRD_001209 C80  C81  SING N N 216 
PRD_001209 C80  C82  SING N N 217 
PRD_001209 C80  H110 SING N N 218 
PRD_001209 C81  O18  DOUB N N 219 
PRD_001209 C82  C83  SING N N 220 
PRD_001209 C82  H111 SING N N 221 
PRD_001209 C82  H112 SING N N 222 
PRD_001209 C83  C84  SING N N 223 
PRD_001209 C83  H113 SING N N 224 
PRD_001209 C83  H114 SING N N 225 
PRD_001209 C84  C85  SING N N 226 
PRD_001209 C84  H115 SING N N 227 
PRD_001209 C84  H116 SING N N 228 
PRD_001209 C85  N19  SING N N 229 
PRD_001209 C85  H117 SING N N 230 
PRD_001209 C85  H118 SING N N 231 
PRD_001209 N19  H119 SING N N 232 
PRD_001209 N19  H120 SING N N 233 
PRD_001209 N19  H121 SING N N 234 
PRD_001209 N20  C86  SING N N 235 
PRD_001209 N20  H122 SING N N 236 
PRD_001209 C86  C87  SING N N 237 
PRD_001209 C86  C88  SING N N 238 
PRD_001209 C86  H123 SING N N 239 
PRD_001209 C87  O19  DOUB N N 240 
PRD_001209 C88  C89  SING N N 241 
PRD_001209 C88  H124 SING N N 242 
PRD_001209 C88  H125 SING N N 243 
PRD_001209 C89  C90  SING N N 244 
PRD_001209 C89  H126 SING N N 245 
PRD_001209 C89  H127 SING N N 246 
PRD_001209 C90  C91  SING N N 247 
PRD_001209 C90  H128 SING N N 248 
PRD_001209 C90  H129 SING N N 249 
PRD_001209 C91  N21  SING N N 250 
PRD_001209 C91  H130 SING N N 251 
PRD_001209 C91  H131 SING N N 252 
PRD_001209 N21  H132 SING N N 253 
PRD_001209 N21  H133 SING N N 254 
PRD_001209 N21  H134 SING N N 255 
PRD_001209 N22  C92  SING N N 256 
PRD_001209 N22  H135 SING N N 257 
PRD_001209 C92  C93  SING N N 258 
PRD_001209 C92  C94  SING N N 259 
PRD_001209 C92  H136 SING N N 260 
PRD_001209 C93  O20  DOUB N N 261 
PRD_001209 C94  C95  SING N N 262 
PRD_001209 C94  H137 SING N N 263 
PRD_001209 C94  H138 SING N N 264 
PRD_001209 C95  C96  SING N N 265 
PRD_001209 C95  H139 SING N N 266 
PRD_001209 C95  H140 SING N N 267 
PRD_001209 C96  C97  SING N N 268 
PRD_001209 C96  H141 SING N N 269 
PRD_001209 C96  H142 SING N N 270 
PRD_001209 C97  N23  SING N N 271 
PRD_001209 C97  H143 SING N N 272 
PRD_001209 C97  H144 SING N N 273 
PRD_001209 N23  H145 SING N N 274 
PRD_001209 N23  H146 SING N N 275 
PRD_001209 N23  H147 SING N N 276 
PRD_001209 N24  C98  SING N N 277 
PRD_001209 N24  H148 SING N N 278 
PRD_001209 C98  C99  SING N N 279 
PRD_001209 C98  C100 SING N N 280 
PRD_001209 C98  H149 SING N N 281 
PRD_001209 C99  O21  DOUB N N 282 
PRD_001209 C99  O22  SING N N 283 
PRD_001209 C100 C101 SING N N 284 
PRD_001209 C100 H150 SING N N 285 
PRD_001209 C100 H151 SING N N 286 
PRD_001209 C101 C102 SING N N 287 
PRD_001209 C101 H152 SING N N 288 
PRD_001209 C101 H153 SING N N 289 
PRD_001209 C102 C103 SING N N 290 
PRD_001209 C102 H154 SING N N 291 
PRD_001209 C102 H155 SING N N 292 
PRD_001209 C103 N25  SING N N 293 
PRD_001209 C103 H156 SING N N 294 
PRD_001209 C103 H157 SING N N 295 
PRD_001209 N25  H158 SING N N 296 
PRD_001209 N25  H159 SING N N 297 
PRD_001209 N25  H160 SING N N 298 
PRD_001209 O22  H161 SING N N 299 
PRD_001209 C1   N1   SING N N 300 
PRD_001209 C4   N3   SING N N 301 
PRD_001209 C8   N5   SING N N 302 
PRD_001209 C19  N6   SING N N 303 
PRD_001209 C28  N8   SING N N 304 
PRD_001209 C32  N9   SING N N 305 
PRD_001209 C38  N10  SING N N 306 
PRD_001209 C42  N12  SING N N 307 
PRD_001209 C47  C71  DOUB N N 308 
PRD_001209 C49  N13  SING N N 309 
PRD_001209 C51  N14  SING N N 310 
PRD_001209 C57  N16  SING N N 311 
PRD_001209 C67  N17  SING N N 312 
PRD_001209 C75  N18  SING N N 313 
PRD_001209 C81  N20  SING N N 314 
PRD_001209 C87  N22  SING N N 315 
PRD_001209 C93  N24  SING N N 316 
# 
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_001209 InChI            InChI                1.03  
;InChI=1S/C103H157N25O22/c1-11-58(5)83(124-93(141)78(53-81(109)132)121-90(138)74(49-62-32-16-15-17-33-62)118-91(139)75(50-63-55-111-67-36-20-18-34-65(63)67)119-92(140)77(52-80(108)131)113-61(8)130)97(145)125-85(60(7)129)98(146)122-79(54-82(110)133)95(143)128-102(9)42-26-13-14-27-43-103(10,127-94(142)76(51-64-56-112-68-37-21-19-35-66(64)68)120-89(137)73(48-57(3)4)123-100(102)149)101(150)126-84(59(6)12-2)96(144)116-71(40-24-30-46-106)87(135)114-69(38-22-28-44-104)86(134)115-70(39-23-29-45-105)88(136)117-72(99(147)148)41-25-31-47-107/h13,15-21,26,32-37,55-60,69-79,83-85,111-112,129H,11-12,14,22-25,27-31,38-54,104-107H2,1-10H3,(H2,108,131)(H2,109,132)(H2,110,133)(H,113,130)(H,114,135)(H,115,134)(H,116,144)(H,117,136)(H,118,139)(H,119,140)(H,120,137)(H,121,138)(H,122,146)(H,123,149)(H,124,141)(H,125,145)(H,126,150)(H,127,142)(H,128,143)(H,147,148)/p+4/t58?,59?,60?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,83?,84?,85?,102-,103+/m1/s1
;
PRD_001209 InChIKey         InChI                1.03  JDWQXORXWPNAIV-LTZXQTTBSA-R 
PRD_001209 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]4(C)C\C=C\CCC[C@](C)(NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CC(C)C)NC4=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O" 
PRD_001209 SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC(N)=O)NC(C)=O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CC(N)=O)C(=O)N[C]4(C)CC=CCCC[C](C)(NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](CC(C)C)NC4=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O" 
PRD_001209 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@]1(C/C=C/CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc2c[nH]c3c2cccc3)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](CC(=O)N)NC(=O)C" 
PRD_001209 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC1(CC=CCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)Cc2c[nH]c3c2cccc3)(C)C(=O)NC(C(C)CC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(CC(=O)N)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(=O)N)NC(=O)C" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001209 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "[(5S)-5-[[(2S,3S)-2-[[(2S,5S,8S,12E,15R)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-5-(1H-indol-3-ylmethyl)-8,15-dimethyl-2-(2-methylpropyl)-3,6,16-tris(oxidanylidene)-1,4,7-triazacyclohexadec-12-en-8-yl]carbonylamino]-3-methyl-pentanoyl]amino]-6-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-6-oxidanylidene-hexyl]azanium" 
# 
