data_PRDCC_001208
# 
_chem_comp.id                                    PRD_001208 
_chem_comp.name                                  "Stapled peptide (ACE)NWFNITN(DIV)LW(MK8)I(LYV)KKK" 
_chem_comp.formula                               "C106 H165 N27 O28 P" 
_chem_comp.formula_weight                        2296.582 
_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_001208 C1   C1   C 0 1 N N N -81.290  77.996 -20.985 -13.455 -5.058  0.905  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_001208 O1   O1   O 0 1 N N N -80.977  76.706 -21.386 -12.665 -4.558  1.678  ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_001208 C2   C2   C 0 1 N N N -82.170  78.717 -21.951 -13.497 -6.555  0.735  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_001208 N1   N1   N 0 1 N N N -81.479  78.330 -19.731 -14.299 -4.276  0.203  ASN 2  N    polymer 1 1 4   ? ? ? 
PRD_001208 C3   C3   C 0 1 N N S -80.798  77.618 -18.666 -14.262 -2.822  0.373  ASN 2  CA   polymer 1 1 5   ? ? ? 
PRD_001208 C4   C4   C 0 1 N N N -81.761  76.595 -18.045 -12.895 -2.307  0.002  ASN 2  C    polymer 1 1 6   ? ? ? 
PRD_001208 O2   O2   O 0 1 N N N -82.796  76.972 -17.486 -11.947 -3.063  -0.014 ASN 2  O    polymer 1 1 7   ? ? ? 
PRD_001208 C5   C5   C 0 1 N N N -80.277  78.613 -17.613 -14.561 -2.471  1.832  ASN 2  CB   polymer 1 1 8   ? ? ? 
PRD_001208 C6   C6   C 0 1 N N N -79.485  77.945 -16.511 -15.973 -2.876  2.168  ASN 2  CG   polymer 1 1 9   ? ? ? 
PRD_001208 O3   O3   O 0 1 N N N -79.220  76.743 -16.555 -16.672 -3.394  1.323  ASN 2  OD1  polymer 1 1 10  ? ? ? 
PRD_001208 N2   N2   N 0 1 N N N -79.112  78.724 -15.502 -16.459 -2.662  3.406  ASN 2  ND2  polymer 1 1 11  ? ? ? 
PRD_001208 N3   N3   N 0 1 N N N -81.416  75.313 -18.160 -12.727 -1.007  -0.311 TRP 3  N    polymer 1 1 12  ? ? ? 
PRD_001208 C7   C7   C 0 1 N N S -82.219  74.212 -17.620 -11.398 -0.507  -0.671 TRP 3  CA   polymer 1 1 13  ? ? ? 
PRD_001208 C8   C8   C 0 1 N N N -82.533  74.419 -16.137 -11.321 0.970   -0.380 TRP 3  C    polymer 1 1 14  ? ? ? 
PRD_001208 O4   O4   O 0 1 N N N -83.601  74.044 -15.646 -12.282 1.548   0.082  TRP 3  O    polymer 1 1 15  ? ? ? 
PRD_001208 C9   C9   C 0 1 N N N -81.445  72.902 -17.820 -11.150 -0.746  -2.162 TRP 3  CB   polymer 1 1 16  ? ? ? 
PRD_001208 C10  C10  C 0 1 Y N N -82.075  71.619 -17.334 -11.104 -2.228  -2.432 TRP 3  CG   polymer 1 1 17  ? ? ? 
PRD_001208 C11  C11  C 0 1 Y N N -82.923  70.813 -18.027 -10.005 -2.996  -2.489 TRP 3  CD1  polymer 1 1 18  ? ? ? 
PRD_001208 C12  C12  C 0 1 Y N N -81.849  70.969 -16.075 -12.252 -3.105  -2.675 TRP 3  CD2  polymer 1 1 19  ? ? ? 
PRD_001208 N4   N4   N 0 1 Y N N -83.263  69.716 -17.278 -10.354 -4.292  -2.754 TRP 3  NE1  polymer 1 1 20  ? ? ? 
PRD_001208 C13  C13  C 0 1 Y N N -82.612  69.782 -16.078 -11.722 -4.393  -2.874 TRP 3  CE2  polymer 1 1 21  ? ? ? 
PRD_001208 C14  C14  C 0 1 Y N N -81.078  71.275 -14.950 -13.632 -2.903  -2.736 TRP 3  CE3  polymer 1 1 22  ? ? ? 
PRD_001208 C15  C15  C 0 1 Y N N -82.628  68.899 -15.000 -12.586 -5.453  -3.131 TRP 3  CZ2  polymer 1 1 23  ? ? ? 
PRD_001208 C16  C16  C 0 1 Y N N -81.089  70.397 -13.882 -14.462 -3.958  -2.990 TRP 3  CZ3  polymer 1 1 24  ? ? ? 
PRD_001208 C17  C17  C 0 1 Y N N -81.864  69.221 -13.912 -13.944 -5.231  -3.187 TRP 3  CH2  polymer 1 1 25  ? ? ? 
PRD_001208 N5   N5   N 0 1 N N N -81.602  75.044 -15.431 -10.185 1.649   -0.635 PHE 4  N    polymer 1 1 26  ? ? ? 
PRD_001208 C18  C18  C 0 1 N N S -81.744  75.224 -14.000 -10.110 3.084   -0.352 PHE 4  CA   polymer 1 1 27  ? ? ? 
PRD_001208 C19  C19  C 0 1 N N N -82.811  76.254 -13.653 -9.065  3.717   -1.234 PHE 4  C    polymer 1 1 28  ? ? ? 
PRD_001208 O5   O5   O 0 1 N N N -83.110  76.500 -12.484 -8.443  3.035   -2.021 PHE 4  O    polymer 1 1 29  ? ? ? 
PRD_001208 C20  C20  C 0 1 N N N -80.392  75.588 -13.391 -9.735  3.296   1.116  PHE 4  CB   polymer 1 1 30  ? ? ? 
PRD_001208 C21  C21  C 0 1 Y N N -79.391  74.474 -13.428 -10.840 2.773   1.997  PHE 4  CG   polymer 1 1 31  ? ? ? 
PRD_001208 C22  C22  C 0 1 Y N N -79.285  73.570 -12.370 -10.821 1.458   2.422  PHE 4  CD1  polymer 1 1 32  ? ? ? 
PRD_001208 C23  C23  C 0 1 Y N N -78.546  74.319 -14.518 -11.869 3.610   2.385  PHE 4  CD2  polymer 1 1 33  ? ? ? 
PRD_001208 C24  C24  C 0 1 Y N N -78.342  72.520 -12.402 -11.834 0.978   3.231  PHE 4  CE1  polymer 1 1 34  ? ? ? 
PRD_001208 C25  C25  C 0 1 Y N N -77.598  73.264 -14.559 -12.883 3.130   3.194  PHE 4  CE2  polymer 1 1 35  ? ? ? 
PRD_001208 C26  C26  C 0 1 Y N N -77.505  72.370 -13.507 -12.866 1.814   3.615  PHE 4  CZ   polymer 1 1 36  ? ? ? 
PRD_001208 N6   N6   N 0 1 N N N -83.399  76.855 -14.672 -8.820  5.039   -1.148 ASN 5  N    polymer 1 1 37  ? ? ? 
PRD_001208 C27  C27  C 0 1 N N S -84.414  77.864 -14.440 -7.730  5.635   -1.924 ASN 5  CA   polymer 1 1 38  ? ? ? 
PRD_001208 C28  C28  C 0 1 N N N -85.825  77.356 -14.682 -6.422  5.403   -1.213 ASN 5  C    polymer 1 1 39  ? ? ? 
PRD_001208 O6   O6   O 0 1 N N N -86.799  78.058 -14.414 -6.402  4.799   -0.161 ASN 5  O    polymer 1 1 40  ? ? ? 
PRD_001208 C29  C29  C 0 1 N N N -84.133  79.106 -15.286 -7.971  7.138   -2.071 ASN 5  CB   polymer 1 1 41  ? ? ? 
PRD_001208 C30  C30  C 0 1 N N N -82.986  79.932 -14.733 -9.246  7.370   -2.840 ASN 5  CG   polymer 1 1 42  ? ? ? 
PRD_001208 O7   O7   O 0 1 N N N -82.755  79.943 -13.522 -9.943  6.429   -3.157 ASN 5  OD1  polymer 1 1 43  ? ? ? 
PRD_001208 N7   N7   N 0 1 N N N -82.255  80.620 -15.613 -9.612  8.623   -3.177 ASN 5  ND2  polymer 1 1 44  ? ? ? 
PRD_001208 N8   N8   N 0 1 N N N -85.927  76.125 -15.165 -5.274  5.866   -1.746 ILE 6  N    polymer 1 1 45  ? ? ? 
PRD_001208 C31  C31  C 0 1 N N S -87.198  75.570 -15.603 -4.017  5.734   -1.004 ILE 6  CA   polymer 1 1 46  ? ? ? 
PRD_001208 C32  C32  C 0 1 N N N -88.210  75.374 -14.460 -3.117  6.898   -1.331 ILE 6  C    polymer 1 1 47  ? ? ? 
PRD_001208 O8   O8   O 0 1 N N N -89.400  75.664 -14.622 -3.500  7.769   -2.082 ILE 6  O    polymer 1 1 48  ? ? ? 
PRD_001208 C33  C33  C 0 1 N N S -86.977  74.260 -16.360 -3.326  4.428   -1.401 ILE 6  CB   polymer 1 1 49  ? ? ? 
PRD_001208 C34  C34  C 0 1 N N N -86.216  74.526 -17.654 -3.205  4.357   -2.924 ILE 6  CG1  polymer 1 1 50  ? ? ? 
PRD_001208 C35  C35  C 0 1 N N N -88.287  73.584 -16.675 -4.151  3.241   -0.899 ILE 6  CG2  polymer 1 1 51  ? ? ? 
PRD_001208 C36  C36  C 0 1 N N N -86.024  73.284 -18.481 -2.191  5.397   -3.404 ILE 6  CD1  polymer 1 1 52  ? ? ? 
PRD_001208 N9   N9   N 0 1 N N N -87.737  74.922 -13.301 -1.885  6.970   -0.787 THR 7  N    polymer 1 1 53  ? ? ? 
PRD_001208 C37  C37  C 0 1 N N S -88.655  74.589 -12.225 -1.053  8.154   -1.015 THR 7  CA   polymer 1 1 54  ? ? ? 
PRD_001208 C38  C38  C 0 1 N N N -89.234  75.841 -11.614 0.400   7.782   -0.869 THR 7  C    polymer 1 1 55  ? ? ? 
PRD_001208 O9   O9   O 0 1 N N N -90.318  75.817 -11.018 0.710   6.640   -0.600 THR 7  O    polymer 1 1 56  ? ? ? 
PRD_001208 C39  C39  C 0 1 N N R -88.007  73.694 -11.152 -1.409  9.233   0.009  THR 7  CB   polymer 1 1 57  ? ? ? 
PRD_001208 O10  O10  O 0 1 N N N -86.828  74.324 -10.667 -1.067  8.777   1.320  THR 7  OG1  polymer 1 1 58  ? ? ? 
PRD_001208 C40  C40  C 0 1 N N N -87.635  72.374 -11.759 -2.910  9.521   -0.055 THR 7  CG2  polymer 1 1 59  ? ? ? 
PRD_001208 N10  N10  N 0 1 N N N -88.512  76.943 -11.766 1.355   8.718   -1.036 ASN 8  N    polymer 1 1 60  ? ? ? 
PRD_001208 C41  C41  C 0 1 N N S -89.033  78.232 -11.357 2.769   8.335   -1.003 ASN 8  CA   polymer 1 1 61  ? ? ? 
PRD_001208 C42  C42  C 0 1 N N N -90.245  78.627 -12.199 3.028   7.279   -2.047 ASN 8  C    polymer 1 1 62  ? ? ? 
PRD_001208 O11  O11  O 0 1 N N N -91.262  79.050 -11.656 2.121   6.885   -2.749 ASN 8  O    polymer 1 1 63  ? ? ? 
PRD_001208 C43  C43  C 0 1 N N N -87.953  79.296 -11.430 3.116   7.781   0.380  ASN 8  CB   polymer 1 1 64  ? ? ? 
PRD_001208 C44  C44  C 0 1 N N N -88.426  80.612 -10.881 2.987   8.877   1.406  ASN 8  CG   polymer 1 1 65  ? ? ? 
PRD_001208 O12  O12  O 0 1 N N N -88.619  80.754 -9.674  2.567   9.967   1.081  ASN 8  OD1  polymer 1 1 66  ? ? ? 
PRD_001208 N11  N11  N 0 1 N N N -88.652  81.578 -11.763 3.341   8.646   2.686  ASN 8  ND2  polymer 1 1 67  ? ? ? 
PRD_001208 N12  N12  N 0 1 N N N -90.134  78.475 -13.522 4.268   6.773   -2.200 DIV 9  N    polymer 1 1 68  ? ? ? 
PRD_001208 C45  C45  C 0 1 N N R -91.239  78.743 -14.437 4.497   5.668   -3.135 DIV 9  CA   polymer 1 1 69  ? ? ? 
PRD_001208 C46  C46  C 0 1 N N N -91.560  80.231 -14.375 3.584   4.495   -2.773 DIV 9  CB1  polymer 1 1 70  ? ? ? 
PRD_001208 C47  C47  C 0 1 N N N -92.732  80.826 -15.184 3.501   4.367   -1.274 DIV 9  CG1  polymer 1 1 71  ? ? ? 
PRD_001208 C48  C48  C 0 1 N N N -90.735  78.417 -15.811 4.190   6.134   -4.560 DIV 9  CB2  polymer 1 1 72  ? ? ? 
PRD_001208 C49  C49  C 0 1 N N N -92.419  77.886 -13.985 5.937   5.230   -3.050 DIV 9  C    polymer 1 1 73  ? ? ? 
PRD_001208 O13  O13  O 0 1 N N N -93.559  78.329 -13.808 6.229   4.147   -2.589 DIV 9  O    polymer 1 1 74  ? ? ? 
PRD_001208 N13  N13  N 0 1 N N N -92.155  76.478 -13.739 6.907   6.082   -3.507 LEU 10 N    polymer 1 1 75  ? ? ? 
PRD_001208 C50  C50  C 0 1 N N S -93.179  75.574 -13.297 8.291   5.562   -3.381 LEU 10 CA   polymer 1 1 76  ? ? ? 
PRD_001208 C51  C51  C 0 1 N N N -93.795  75.992 -11.952 8.597   5.368   -1.918 LEU 10 C    polymer 1 1 77  ? ? ? 
PRD_001208 O14  O14  O 0 1 N N N -95.001  75.914 -11.770 7.944   5.939   -1.071 LEU 10 O    polymer 1 1 78  ? ? ? 
PRD_001208 C52  C52  C 0 1 N N N -92.612  74.149 -13.162 9.275   6.566   -3.984 LEU 10 CB   polymer 1 1 79  ? ? ? 
PRD_001208 C53  C53  C 0 1 N N N -92.277  73.479 -14.502 9.084   6.620   -5.501 LEU 10 CG   polymer 1 1 80  ? ? ? 
PRD_001208 C54  C54  C 0 1 N N N -91.609  72.184 -14.313 7.704   7.197   -5.820 LEU 10 CD1  polymer 1 1 81  ? ? ? 
PRD_001208 C55  C55  C 0 1 N N N -93.484  73.386 -15.406 10.165  7.508   -6.120 LEU 10 CD2  polymer 1 1 82  ? ? ? 
PRD_001208 N14  N14  N 0 1 N N N -92.922  76.474 -10.873 9.621   4.541   -1.563 TRP 11 N    polymer 1 1 83  ? ? ? 
PRD_001208 C56  C56  C 0 1 N N S -93.552  76.841 -9.595  9.863   4.392   -0.112 TRP 11 CA   polymer 1 1 84  ? ? ? 
PRD_001208 C57  C57  C 0 1 N N N -94.470  78.054 -9.718  8.949   3.319   0.422  TRP 11 C    polymer 1 1 85  ? ? ? 
PRD_001208 O15  O15  O 0 1 N N N -95.552  78.107 -9.024  8.894   2.230   -0.109 TRP 11 O    polymer 1 1 86  ? ? ? 
PRD_001208 C58  C58  C 0 1 N N N -92.465  77.108 -8.576  9.569   5.716   0.596  TRP 11 CB   polymer 1 1 87  ? ? ? 
PRD_001208 C59  C59  C 0 1 Y N N -92.848  77.732 -7.218  10.275  5.741   1.927  TRP 11 CG   polymer 1 1 88  ? ? ? 
PRD_001208 C60  C60  C 0 1 Y N N -93.360  77.108 -6.080  9.704   5.907   3.131  TRP 11 CD1  polymer 1 1 89  ? ? ? 
PRD_001208 C61  C61  C 0 1 Y N N -92.725  79.093 -6.922  11.714  5.582   2.154  TRP 11 CD2  polymer 1 1 90  ? ? ? 
PRD_001208 N15  N15  N 0 1 Y N N -93.538  78.042 -5.129  10.660  5.874   4.109  TRP 11 NE1  polymer 1 1 91  ? ? ? 
PRD_001208 C62  C62  C 0 1 Y N N -93.165  79.251 -5.615  11.901  5.677   3.545  TRP 11 CE2  polymer 1 1 92  ? ? ? 
PRD_001208 C63  C63  C 0 1 Y N N -92.274  80.188 -7.670  12.811  5.376   1.316  TRP 11 CE3  polymer 1 1 93  ? ? ? 
PRD_001208 C64  C64  C 0 1 Y N N -93.152  80.534 -5.055  13.184  5.562   4.069  TRP 11 CZ2  polymer 1 1 94  ? ? ? 
PRD_001208 C65  C65  C 0 1 Y N N -92.257  81.462 -7.109  14.063  5.268   1.852  TRP 11 CZ3  polymer 1 1 95  ? ? ? 
PRD_001208 C66  C66  C 0 1 Y N N -92.699  81.625 -5.798  14.253  5.359   3.224  TRP 11 CH2  polymer 1 1 96  ? ? ? 
PRD_001208 C67  C67  C 0 1 N N N -96.032  79.909 -11.577 7.275   1.420   0.890  MK8 12 C    polymer 1 1 97  ? ? ? 
PRD_001208 N16  N16  N 0 1 N N N -94.030  79.135 -10.647 8.180   3.602   1.520  MK8 12 N    polymer 1 1 98  ? ? ? 
PRD_001208 O16  O16  O 0 1 N N N -97.063  80.366 -11.169 6.955   1.689   -0.249 MK8 12 O    polymer 1 1 99  ? ? ? 
PRD_001208 C68  C68  C 0 1 N N S -94.702  80.371 -10.907 7.285   2.496   1.944  MK8 12 CA   polymer 1 1 100 ? ? ? 
PRD_001208 C69  C69  C 0 1 N N N -93.788  81.191 -11.794 5.872   3.057   2.119  MK8 12 CB   polymer 1 1 101 ? ? ? 
PRD_001208 C70  C70  C 0 1 N N N -94.443  82.318 -13.975 3.748   3.112   0.805  MK8 12 CD   polymer 1 1 102 ? ? ? 
PRD_001208 C71  C71  C 0 1 N N N -93.110  82.162 -14.716 3.830   3.240   -0.694 MK8 12 CE   polymer 1 1 103 ? ? ? 
PRD_001208 C72  C72  C 0 1 N N N -94.282  82.483 -12.449 4.886   2.219   1.304  MK8 12 CG   polymer 1 1 104 ? ? ? 
PRD_001208 C73  C73  C 0 1 N N N -95.096  81.150 -9.693  7.780   1.913   3.269  MK8 12 CB1  polymer 1 1 105 ? ? ? 
PRD_001208 N17  N17  N 0 1 N N N -96.088  78.928 -12.657 7.623   0.158   1.211  ILE 13 N    polymer 1 1 106 ? ? ? 
PRD_001208 C74  C74  C 0 1 N N S -97.442  78.572 -13.179 7.551   -0.902  0.202  ILE 13 CA   polymer 1 1 107 ? ? ? 
PRD_001208 C75  C75  C 0 1 N N N -98.340  77.834 -12.136 6.761   -2.062  0.748  ILE 13 C    polymer 1 1 108 ? ? ? 
PRD_001208 O17  O17  O 0 1 N N N -99.468  78.178 -11.982 6.302   -2.010  1.870  ILE 13 O    polymer 1 1 109 ? ? ? 
PRD_001208 C76  C76  C 0 1 N N S -97.205  77.753 -14.500 8.966   -1.368  -0.149 ILE 13 CB   polymer 1 1 110 ? ? ? 
PRD_001208 C77  C77  C 0 1 N N N -96.585  78.518 -15.551 9.692   -1.799  1.127  ILE 13 CG1  polymer 1 1 111 ? ? ? 
PRD_001208 C78  C78  C 0 1 N N N -98.506  77.190 -14.981 9.732   -0.220  -0.809 ILE 13 CG2  polymer 1 1 112 ? ? ? 
PRD_001208 C79  C79  C 0 1 N N N -95.737  77.746 -16.457 11.054  -2.393  0.762  ILE 13 CD1  polymer 1 1 113 ? ? ? 
PRD_001208 N18  N18  N 0 1 N N N -97.801  76.732 -11.399 6.563   -3.159  -0.010 LYV 14 N    polymer 1 1 114 ? ? ? 
PRD_001208 C80  C80  C 0 1 N N S -98.606  75.996 -10.441 5.794   -4.288  0.520  LYV 14 CA   polymer 1 1 115 ? ? ? 
PRD_001208 C81  C81  C 0 1 N N N -99.105  76.979 -9.410  6.208   -5.553  -0.186 LYV 14 C    polymer 1 1 116 ? ? ? 
PRD_001208 O18  O18  O 0 1 N N N -100.206 76.811 -8.931  7.060   -5.516  -1.047 LYV 14 O    polymer 1 1 117 ? ? ? 
PRD_001208 C82  C82  C 0 1 N N N -97.684  74.871 -10.034 4.302   -4.041  0.292  LYV 14 CB   polymer 1 1 118 ? ? ? 
PRD_001208 C83  C83  C 0 1 N N N -98.174  73.743 -9.088  3.855   -2.827  1.109  LYV 14 CG   polymer 1 1 119 ? ? ? 
PRD_001208 N19  N19  N 0 1 N N N -98.124  72.299 -9.420  2.426   -2.590  0.891  LYV 14 ND   polymer 1 1 120 ? ? ? 
PRD_001208 C84  C84  C 0 1 N N N -97.753  71.369 -8.350  1.810   -1.565  1.513  LYV 14 CE   polymer 1 1 121 ? ? ? 
PRD_001208 C85  C85  C 0 1 N N N -97.683  69.860 -8.525  0.340   -1.322  1.288  LYV 14 CZ   polymer 1 1 122 ? ? ? 
PRD_001208 N20  N20  N 0 1 N N N -97.881  69.122 -7.238  -0.088  -0.160  2.070  LYV 14 N1   polymer 1 1 123 ? ? ? 
PRD_001208 C86  C86  C 0 1 N N N -98.441  67.788 -7.009  -1.372  0.248   2.025  LYV 14 C2   polymer 1 1 124 ? ? ? 
PRD_001208 O19  O19  O 0 1 N N N -98.506  67.401 -5.822  -2.173  -0.348  1.337  LYV 14 OZ1  polymer 1 1 125 ? ? ? 
PRD_001208 C87  C87  C 0 1 N N S -98.911  66.827 -8.063  -1.812  1.444   2.830  LYV 14 C4   polymer 1 1 126 ? ? ? 
PRD_001208 C88  C88  C 0 1 N N N -97.773  66.007 -8.625  -2.036  1.025   4.284  LYV 14 C5   polymer 1 1 127 ? ? ? 
PRD_001208 N21  N21  N 0 1 N N N -99.634  67.447 -9.166  -3.065  1.974   2.274  LYV 14 N6   polymer 1 1 128 ? ? ? 
PRD_001208 O20  O20  O 0 1 N N N -97.496  71.826 -7.243  2.438   -0.840  2.254  LYV 14 O7   polymer 1 1 129 ? ? ? 
PRD_001208 P1   P1   P 0 1 N N N -96.063  65.214 -6.752  -2.635  2.109   6.652  LYV 14 P    polymer 1 1 130 ? ? ? 
PRD_001208 O21  O21  O 0 1 N N N -97.242  64.980 -7.848  -2.340  2.178   5.071  LYV 14 O1   polymer 1 1 131 ? ? ? 
PRD_001208 O22  O22  O 0 1 N N N -94.813  64.475 -7.211  -3.730  1.148   6.908  LYV 14 O2   polymer 1 1 132 ? ? ? 
PRD_001208 O23  O23  O 0 1 N N N -95.722  66.705 -6.604  -1.307  1.628   7.425  LYV 14 O3   polymer 1 1 133 ? ? ? 
PRD_001208 O24  O24  O 0 1 N N N -96.498  64.659 -5.386  -3.065  3.567   7.182  LYV 14 O4   polymer 1 1 134 ? ? ? 
PRD_001208 N22  N22  N 0 1 N N N -98.347  78.195 -8.949  5.630   -6.726  0.140  LYS 15 N    polymer 1 1 135 ? ? ? 
PRD_001208 C89  C89  C 0 1 N N S -98.917  79.089 -7.949  6.031   -7.957  -0.546 LYS 15 CA   polymer 1 1 136 ? ? ? 
PRD_001208 C90  C90  C 0 1 N N N -100.035 79.953 -8.552  4.904   -8.955  -0.489 LYS 15 C    polymer 1 1 137 ? ? ? 
PRD_001208 O25  O25  O 0 1 N N N -100.991 80.338 -7.833  3.867   -8.667  0.071  LYS 15 O    polymer 1 1 138 ? ? ? 
PRD_001208 C91  C91  C 0 1 N N N -97.915  80.050 -7.321  7.267   -8.543  0.140  LYS 15 CB   polymer 1 1 139 ? ? ? 
PRD_001208 C92  C92  C 0 1 N N N -97.824  80.189 -5.825  8.447   -7.583  -0.027 LYS 15 CG   polymer 1 1 140 ? ? ? 
PRD_001208 C93  C93  C 0 1 N N N -97.143  79.083 -4.941  9.682   -8.169  0.658  LYS 15 CD   polymer 1 1 141 ? ? ? 
PRD_001208 C94  C94  C 0 1 N N N -97.492  79.083 -3.412  10.862  -7.209  0.492  LYS 15 CE   polymer 1 1 142 ? ? ? 
PRD_001208 N23  N23  N 1 1 N N N -97.965  77.846 -2.791  12.049  -7.772  1.150  LYS 15 NZ   polymer 1 1 143 ? ? ? 
PRD_001208 N24  N24  N 0 1 N N N -100.077 80.375 -9.968  5.048   -10.168 -1.059 LYS 16 N    polymer 1 1 144 ? ? ? 
PRD_001208 C95  C95  C 0 1 N N S -101.145 81.199 -10.516 3.952   -11.138 -1.003 LYS 16 CA   polymer 1 1 145 ? ? ? 
PRD_001208 C96  C96  C 0 1 N N N -102.272 80.203 -10.847 4.510   -12.533 -1.125 LYS 16 C    polymer 1 1 146 ? ? ? 
PRD_001208 O26  O26  O 0 1 N N N -103.373 80.632 -11.211 5.705   -12.700 -1.247 LYS 16 O    polymer 1 1 147 ? ? ? 
PRD_001208 C97  C97  C 0 1 N N N -100.820 82.002 -11.747 2.979   -10.875 -2.154 LYS 16 CB   polymer 1 1 148 ? ? ? 
PRD_001208 C98  C98  C 0 1 N N N -99.379  82.521 -11.975 2.319   -9.508  -1.962 LYS 16 CG   polymer 1 1 149 ? ? ? 
PRD_001208 C99  C99  C 0 1 N N N -99.197  84.038 -12.181 1.346   -9.245  -3.112 LYS 16 CD   polymer 1 1 150 ? ? ? 
PRD_001208 C100 C100 C 0 1 N N N -98.570  84.835 -11.077 0.686   -7.878  -2.920 LYS 16 CE   polymer 1 1 151 ? ? ? 
PRD_001208 N25  N25  N 1 1 N N N -97.109  85.021 -11.140 -0.248  -7.626  -4.025 LYS 16 NZ   polymer 1 1 152 ? ? ? 
PRD_001208 N26  N26  N 0 1 N N N -101.965 78.713 -10.692 3.680   -13.595 -1.099 LYS 17 N    polymer 1 1 153 ? ? ? 
PRD_001208 C101 C101 C 0 1 N N S -102.913 77.602 -10.973 4.222   -14.951 -1.218 LYS 17 CA   polymer 1 1 154 ? ? ? 
PRD_001208 C102 C102 C 0 1 N N N -102.910 77.208 -12.467 4.389   -15.299 -2.675 LYS 17 C    polymer 1 1 155 ? ? ? 
PRD_001208 O27  O27  O 0 1 N N N -103.349 77.991 -13.334 4.086   -14.497 -3.526 LYS 17 O    polymer 1 1 156 ? ? ? 
PRD_001208 C103 C103 C 0 1 N N N -104.368 77.833 -10.425 3.260   -15.944 -0.563 LYS 17 CB   polymer 1 1 157 ? ? ? 
PRD_001208 C104 C104 C 0 1 N N N -104.578 78.384 -9.039  3.187   -15.667 0.940  LYS 17 CG   polymer 1 1 158 ? ? ? 
PRD_001208 C105 C105 C 0 1 N N N -105.791 79.280 -8.800  2.225   -16.660 1.595  LYS 17 CD   polymer 1 1 159 ? ? ? 
PRD_001208 C106 C106 C 0 1 N N N -107.018 78.685 -8.145  2.152   -16.384 3.098  LYS 17 CE   polymer 1 1 160 ? ? ? 
PRD_001208 N27  N27  N 1 1 N N N -108.185 79.532 -7.933  1.228   -17.337 3.727  LYS 17 NZ   polymer 1 1 161 ? ? ? 
PRD_001208 O28  O28  O 0 1 N Y N -102.449 76.118 -12.849 4.874   -16.501 -3.026 LYS 17 OXT  polymer 1 1 162 ? ? ? 
PRD_001208 H1   H1   H 0 1 N N N -82.395  78.060 -22.804 -12.751 -7.016  1.383  ACE 1  H1   polymer 1 1 163 ? ? ? 
PRD_001208 H2   H2   H 0 1 N N N -83.107  79.002 -21.451 -14.487 -6.924  1.003  ACE 1  H2   polymer 1 1 164 ? ? ? 
PRD_001208 H3   H3   H 0 1 N N N -81.657  79.621 -22.310 -13.283 -6.809  -0.303 ACE 1  H3   polymer 1 1 165 ? ? ? 
PRD_001208 H4   H4   H 0 1 N N N -82.098  79.082 -19.507 -14.931 -4.677  -0.414 ASN 2  H    polymer 1 1 166 ? ? ? 
PRD_001208 H5   H5   H 0 1 N N N -79.937  77.074 -19.082 -15.011 -2.362  -0.271 ASN 2  HA   polymer 1 1 167 ? ? ? 
PRD_001208 H6   H6   H 0 1 N N N -79.630  79.347 -18.115 -13.866 -3.002  2.483  ASN 2  HB2  polymer 1 1 168 ? ? ? 
PRD_001208 H7   H7   H 0 1 N N N -81.137  79.130 -17.163 -14.446 -1.397  1.979  ASN 2  HB3  polymer 1 1 169 ? ? ? 
PRD_001208 H8   H8   H 0 0 N N N -78.595  78.339 -14.738 -15.900 -2.248  4.082  ASN 2  HD21 polymer 1 1 170 ? ? ? 
PRD_001208 H9   H9   H 0 0 N N N -79.348  79.696 -15.507 -17.368 -2.923  3.622  ASN 2  HD22 polymer 1 1 171 ? ? ? 
PRD_001208 H10  H10  H 0 1 N N N -80.567  75.091 -18.639 -13.485 -0.403  -0.298 TRP 3  H    polymer 1 1 172 ? ? ? 
PRD_001208 H11  H11  H 0 1 N N N -83.167  74.145 -18.173 -10.641 -1.032  -0.088 TRP 3  HA   polymer 1 1 173 ? ? ? 
PRD_001208 H12  H12  H 0 1 N N N -81.268  72.790 -18.900 -11.956 -0.296  -2.741 TRP 3  HB2  polymer 1 1 174 ? ? ? 
PRD_001208 H13  H13  H 0 1 N N N -80.482  73.010 -17.300 -10.200 -0.296  -2.449 TRP 3  HB3  polymer 1 1 175 ? ? ? 
PRD_001208 H14  H14  H 0 1 N N N -83.279  71.009 -19.028 -8.994  -2.643  -2.347 TRP 3  HD1  polymer 1 1 176 ? ? ? 
PRD_001208 H15  H15  H 0 1 N N N -83.885  68.987 -17.563 -9.731  -5.030  -2.843 TRP 3  HE1  polymer 1 1 177 ? ? ? 
PRD_001208 H16  H16  H 0 1 N N N -80.486  72.178 -14.916 -14.043 -1.916  -2.583 TRP 3  HE3  polymer 1 1 178 ? ? ? 
PRD_001208 H17  H17  H 0 1 N N N -83.220  67.996 -15.023 -12.192 -6.447  -3.286 TRP 3  HZ2  polymer 1 1 179 ? ? ? 
PRD_001208 H18  H18  H 0 1 N N N -80.493  70.617 -13.009 -15.530 -3.801  -3.038 TRP 3  HZ3  polymer 1 1 180 ? ? ? 
PRD_001208 H19  H19  H 0 1 N N N -81.855  68.560 -13.058 -14.613 -6.056  -3.386 TRP 3  HH2  polymer 1 1 181 ? ? ? 
PRD_001208 H20  H20  H 0 1 N N N -80.788  75.397 -15.893 -9.417  1.187   -1.005 PHE 4  H    polymer 1 1 182 ? ? ? 
PRD_001208 H21  H21  H 0 1 N N N -82.056  74.265 -13.560 -11.079 3.544   -0.550 PHE 4  HA   polymer 1 1 183 ? ? ? 
PRD_001208 H22  H22  H 0 1 N N N -79.980  76.443 -13.948 -8.811  2.761   1.336  PHE 4  HB2  polymer 1 1 184 ? ? ? 
PRD_001208 H23  H23  H 0 1 N N N -80.551  75.876 -12.341 -9.593  4.360   1.305  PHE 4  HB3  polymer 1 1 185 ? ? ? 
PRD_001208 H24  H24  H 0 1 N N N -79.934  73.675 -11.514 -10.014 0.805   2.123  PHE 4  HD1  polymer 1 1 186 ? ? ? 
PRD_001208 H25  H25  H 0 1 N N N -78.611  75.010 -15.345 -11.882 4.639   2.057  PHE 4  HD2  polymer 1 1 187 ? ? ? 
PRD_001208 H26  H26  H 0 1 N N N -78.269  71.834 -11.571 -11.820 -0.050  3.562  PHE 4  HE1  polymer 1 1 188 ? ? ? 
PRD_001208 H27  H27  H 0 1 N N N -76.947  73.158 -15.414 -13.687 3.784   3.497  PHE 4  HE2  polymer 1 1 189 ? ? ? 
PRD_001208 H28  H28  H 0 1 N N N -76.789  71.562 -13.542 -13.658 1.439   4.246  PHE 4  HZ   polymer 1 1 190 ? ? ? 
PRD_001208 H29  H29  H 0 1 N N N -83.143  76.613 -15.608 -9.367  5.597   -0.572 ASN 5  H    polymer 1 1 191 ? ? ? 
PRD_001208 H30  H30  H 0 1 N N N -84.355  78.171 -13.385 -7.693  5.174   -2.912 ASN 5  HA   polymer 1 1 192 ? ? ? 
PRD_001208 H31  H31  H 0 1 N N N -83.879  78.788 -16.308 -8.055  7.591   -1.084 ASN 5  HB2  polymer 1 1 193 ? ? ? 
PRD_001208 H32  H32  H 0 1 N N N -85.039  79.730 -15.310 -7.136  7.589   -2.608 ASN 5  HB3  polymer 1 1 194 ? ? ? 
PRD_001208 H33  H33  H 0 0 N N N -81.484  81.173 -15.298 -9.054  9.375   -2.924 ASN 5  HD21 polymer 1 1 195 ? ? ? 
PRD_001208 H34  H34  H 0 0 N N N -82.479  80.582 -16.587 -10.433 8.772   -3.672 ASN 5  HD22 polymer 1 1 196 ? ? ? 
PRD_001208 H35  H35  H 0 1 N N N -85.104  75.561 -15.230 -5.280  6.286   -2.620 ILE 6  H    polymer 1 1 197 ? ? ? 
PRD_001208 H36  H36  H 0 1 N N N -87.650  76.279 -16.312 -4.225  5.724   0.065  ILE 6  HA   polymer 1 1 198 ? ? ? 
PRD_001208 H37  H37  H 0 1 N N N -86.374  73.589 -15.730 -2.332  4.393   -0.955 ILE 6  HB   polymer 1 1 199 ? ? ? 
PRD_001208 H38  H38  H 0 0 N N N -86.779  75.261 -18.248 -2.870  3.361   -3.216 ILE 6  HG12 polymer 1 1 200 ? ? ? 
PRD_001208 H39  H39  H 0 0 N N N -85.227  74.938 -17.403 -4.176  4.560   -3.376 ILE 6  HG13 polymer 1 1 201 ? ? ? 
PRD_001208 H40  H40  H 0 0 N N N -88.095  72.647 -17.218 -5.112  3.223   -1.414 ILE 6  HG21 polymer 1 1 202 ? ? ? 
PRD_001208 H41  H41  H 0 0 N N N -88.820  73.362 -15.738 -3.614  2.314   -1.100 ILE 6  HG22 polymer 1 1 203 ? ? ? 
PRD_001208 H42  H42  H 0 0 N N N -88.902  74.250 -17.298 -4.315  3.341   0.174  ILE 6  HG23 polymer 1 1 204 ? ? ? 
PRD_001208 H43  H43  H 0 0 N N N -85.471  73.535 -19.398 -1.970  5.230   -4.459 ILE 6  HD11 polymer 1 1 205 ? ? ? 
PRD_001208 H44  H44  H 0 0 N N N -85.455  72.542 -17.902 -2.606  6.396   -3.274 ILE 6  HD12 polymer 1 1 206 ? ? ? 
PRD_001208 H45  H45  H 0 0 N N N -87.006  72.866 -18.748 -1.274  5.306   -2.823 ILE 6  HD13 polymer 1 1 207 ? ? ? 
PRD_001208 H46  H46  H 0 1 N N N -86.752  74.812 -13.171 -1.551  6.239   -0.245 THR 7  H    polymer 1 1 208 ? ? ? 
PRD_001208 H47  H47  H 0 1 N N N -89.491  74.019 -12.656 -1.231  8.535   -2.021 THR 7  HA   polymer 1 1 209 ? ? ? 
PRD_001208 H48  H48  H 0 1 N N N -88.727  73.534 -10.335 -0.854  10.144  -0.215 THR 7  HB   polymer 1 1 210 ? ? ? 
PRD_001208 H49  H49  H 0 1 N N N -86.425  73.775 -10.005 -1.525  7.968   1.586  THR 7  HG1  polymer 1 1 211 ? ? ? 
PRD_001208 H50  H50  H 0 0 N N N -87.172  71.735 -10.993 -3.465  8.610   0.169  THR 7  HG21 polymer 1 1 212 ? ? ? 
PRD_001208 H51  H51  H 0 0 N N N -88.538  71.883 -12.150 -3.164  10.290  0.675  THR 7  HG22 polymer 1 1 213 ? ? ? 
PRD_001208 H52  H52  H 0 0 N N N -86.922  72.536 -12.580 -3.171  9.869   -1.054 THR 7  HG23 polymer 1 1 214 ? ? ? 
PRD_001208 H53  H53  H 0 1 N N N -87.598  76.884 -12.167 1.107   9.644   -1.178 ASN 8  H    polymer 1 1 215 ? ? ? 
PRD_001208 H54  H54  H 0 1 N N N -89.363  78.161 -10.310 3.387   9.209   -1.210 ASN 8  HA   polymer 1 1 216 ? ? ? 
PRD_001208 H55  H55  H 0 1 N N N -87.082  78.960 -10.848 2.432   6.969   0.628  ASN 8  HB2  polymer 1 1 217 ? ? ? 
PRD_001208 H56  H56  H 0 1 N N N -87.660  79.434 -12.481 4.139   7.406   0.375  ASN 8  HB3  polymer 1 1 218 ? ? ? 
PRD_001208 H57  H57  H 0 0 N N N -88.993  82.466 -11.455 3.677   7.774   2.947  ASN 8  HD21 polymer 1 1 219 ? ? ? 
PRD_001208 H58  H58  H 0 0 N N N -88.481  81.418 -12.735 3.258   9.351   3.347  ASN 8  HD22 polymer 1 1 220 ? ? ? 
PRD_001208 H59  H59  H 0 1 N N N -89.261  78.166 -13.899 5.008   7.139   -1.691 DIV 9  H    polymer 1 1 221 ? ? ? 
PRD_001208 H60  H60  H 0 0 N N N -91.759  80.464 -13.319 2.588   4.672   -3.179 DIV 9  HB11 polymer 1 1 222 ? ? ? 
PRD_001208 H61  H61  H 0 0 N N N -90.653  80.760 -14.703 3.990   3.576   -3.195 DIV 9  HB12 polymer 1 1 223 ? ? ? 
PRD_001208 H62  H62  H 0 0 N N N -93.218  80.316 -16.002 3.170   5.205   -0.678 DIV 9  HG13 polymer 1 1 224 ? ? ? 
PRD_001208 H63  H63  H 0 0 N N N -91.531  78.601 -16.547 4.840   6.970   -4.817 DIV 9  HB21 polymer 1 1 225 ? ? ? 
PRD_001208 H64  H64  H 0 0 N N N -89.867  79.051 -16.043 4.361   5.313   -5.255 DIV 9  HB22 polymer 1 1 226 ? ? ? 
PRD_001208 H65  H65  H 0 0 N N N -90.437  77.359 -15.851 3.149   6.452   -4.621 DIV 9  HB23 polymer 1 1 227 ? ? ? 
PRD_001208 H66  H66  H 0 1 N N N -91.230  76.127 -13.882 6.706   6.954   -3.882 LEU 10 H    polymer 1 1 228 ? ? ? 
PRD_001208 H67  H67  H 0 1 N N N -93.986  75.547 -14.045 8.372   4.607   -3.901 LEU 10 HA   polymer 1 1 229 ? ? ? 
PRD_001208 H68  H68  H 0 1 N N N -91.692  74.199 -12.561 9.093   7.553   -3.559 LEU 10 HB2  polymer 1 1 230 ? ? ? 
PRD_001208 H69  H69  H 0 1 N N N -93.357  73.529 -12.642 10.295  6.256   -3.757 LEU 10 HB3  polymer 1 1 231 ? ? ? 
PRD_001208 H70  H70  H 0 1 N N N -91.558  74.141 -15.007 9.161   5.613   -5.913 LEU 10 HG   polymer 1 1 232 ? ? ? 
PRD_001208 H71  H71  H 0 0 N N N -91.387  71.739 -15.294 7.573   8.141   -5.291 LEU 10 HD11 polymer 1 1 233 ? ? ? 
PRD_001208 H72  H72  H 0 0 N N N -90.671  72.333 -13.757 7.621   7.369   -6.894 LEU 10 HD12 polymer 1 1 234 ? ? ? 
PRD_001208 H73  H73  H 0 0 N N N -92.268  71.511 -13.746 6.933   6.494   -5.504 LEU 10 HD13 polymer 1 1 235 ? ? ? 
PRD_001208 H74  H74  H 0 0 N N N -93.198  72.901 -16.351 11.148  7.097   -5.892 LEU 10 HD21 polymer 1 1 236 ? ? ? 
PRD_001208 H75  H75  H 0 0 N N N -94.267  72.793 -14.912 10.028  7.547   -7.201 LEU 10 HD22 polymer 1 1 237 ? ? ? 
PRD_001208 H76  H76  H 0 0 N N N -93.865  74.397 -15.613 10.088  8.514   -5.708 LEU 10 HD23 polymer 1 1 238 ? ? ? 
PRD_001208 H77  H77  H 0 1 N N N -91.933  76.550 -11.003 10.159  4.077   -2.223 TRP 11 H    polymer 1 1 239 ? ? ? 
PRD_001208 H78  H78  H 0 1 N N N -94.155  75.992 -9.241  10.901  4.106   0.058  TRP 11 HA   polymer 1 1 240 ? ? ? 
PRD_001208 H79  H79  H 0 1 N N N -91.980  76.144 -8.362  9.923   6.543   -0.019 TRP 11 HB2  polymer 1 1 241 ? ? ? 
PRD_001208 H80  H80  H 0 1 N N N -91.740  77.786 -9.049  8.495   5.813   0.753  TRP 11 HB3  polymer 1 1 242 ? ? ? 
PRD_001208 H81  H81  H 0 1 N N N -93.576  76.055 -5.980  8.647   6.048   3.302  TRP 11 HD1  polymer 1 1 243 ? ? ? 
PRD_001208 H82  H82  H 0 1 N N N -93.890  77.871 -4.209  10.490  5.972   5.059  TRP 11 HE1  polymer 1 1 244 ? ? ? 
PRD_001208 H83  H83  H 0 1 N N N -91.938  80.043 -8.686  12.671  5.303   0.247  TRP 11 HE3  polymer 1 1 245 ? ? ? 
PRD_001208 H84  H84  H 0 1 N N N -93.495  80.680 -4.041  13.343  5.633   5.135  TRP 11 HZ2  polymer 1 1 246 ? ? ? 
PRD_001208 H85  H85  H 0 1 N N N -91.907  82.309 -7.680  14.912  5.108   1.203  TRP 11 HZ3  polymer 1 1 247 ? ? ? 
PRD_001208 H86  H86  H 0 1 N N N -92.691  82.608 -5.351  15.249  5.270   3.633  TRP 11 HH2  polymer 1 1 248 ? ? ? 
PRD_001208 H87  H87  H 0 1 N N N -93.174  78.979 -11.141 8.218   4.453   1.983  MK8 12 H    polymer 1 1 249 ? ? ? 
PRD_001208 H88  H88  H 0 1 N N N -92.917  81.464 -11.180 5.595   3.022   3.173  MK8 12 HB   polymer 1 1 250 ? ? ? 
PRD_001208 H89  H89  H 0 1 N N N -93.467  80.528 -12.611 5.846   4.090   1.771  MK8 12 HBA  polymer 1 1 251 ? ? ? 
PRD_001208 H90  H90  H 0 1 N N N -95.055  81.424 -14.166 3.835   4.099   1.260  MK8 12 HD   polymer 1 1 252 ? ? ? 
PRD_001208 H91  H91  H 0 1 N N N -94.959  83.206 -14.369 2.791   2.669   1.081  MK8 12 HDA  polymer 1 1 253 ? ? ? 
PRD_001208 H92  H92  H 0 1 N N N -92.468  83.013 -14.888 4.160   2.402   -1.290 MK8 12 HEB  polymer 1 1 254 ? ? ? 
PRD_001208 H93  H93  H 0 1 N N N -93.555  83.285 -12.251 5.402   1.778   0.451  MK8 12 HG   polymer 1 1 255 ? ? ? 
PRD_001208 H94  H94  H 0 1 N N N -95.255  82.755 -12.014 4.477   1.427   1.931  MK8 12 HGA  polymer 1 1 256 ? ? ? 
PRD_001208 H95  H95  H 0 1 N N N -94.193  81.505 -9.175  8.790   1.524   3.141  MK8 12 HB1  polymer 1 1 257 ? ? ? 
PRD_001208 H96  H96  H 0 0 N N N -95.708  82.013 -9.994  7.786   2.694   4.030  MK8 12 HB1A polymer 1 1 258 ? ? ? 
PRD_001208 H97  H97  H 0 0 N N N -95.677  80.506 -9.017  7.116   1.107   3.582  MK8 12 HB1B polymer 1 1 259 ? ? ? 
PRD_001208 H98  H98  H 0 1 N N N -95.258  78.513 -13.030 7.921   -0.049  2.111  ILE 13 H    polymer 1 1 260 ? ? ? 
PRD_001208 H99  H99  H 0 1 N N N -97.959  79.502 -13.459 7.063   -0.518  -0.693 ILE 13 HA   polymer 1 1 261 ? ? ? 
PRD_001208 H100 H100 H 0 1 N N N -96.546  76.910 -14.243 8.910   -2.211  -0.838 ILE 13 HB   polymer 1 1 262 ? ? ? 
PRD_001208 H101 H101 H 0 0 N N N -97.381  78.988 -16.146 9.834   -0.934  1.774  ILE 13 HG12 polymer 1 1 263 ? ? ? 
PRD_001208 H102 H102 H 0 0 N N N -95.965  79.299 -15.085 9.097   -2.549  1.648  ILE 13 HG13 polymer 1 1 264 ? ? ? 
PRD_001208 H103 H103 H 0 0 N N N -98.339  76.617 -15.905 10.668  -0.597  -1.220 ILE 13 HG21 polymer 1 1 265 ? ? ? 
PRD_001208 H104 H104 H 0 0 N N N -98.926  76.527 -14.210 9.129   0.207   -1.610 ILE 13 HG22 polymer 1 1 266 ? ? ? 
PRD_001208 H105 H105 H 0 0 N N N -99.209  78.012 -15.181 9.946   0.549   -0.066 ILE 13 HG23 polymer 1 1 267 ? ? ? 
PRD_001208 H106 H106 H 0 0 N N N -95.311  78.414 -17.220 11.533  -2.783  1.661  ILE 13 HD11 polymer 1 1 268 ? ? ? 
PRD_001208 H107 H107 H 0 0 N N N -94.923  77.276 -15.886 10.917  -3.202  0.044  ILE 13 HD12 polymer 1 1 269 ? ? ? 
PRD_001208 H108 H108 H 0 0 N N N -96.339  76.966 -16.947 11.682  -1.619  0.322  ILE 13 HD13 polymer 1 1 270 ? ? ? 
PRD_001208 H109 H109 H 0 1 N N N -96.849  76.463 -11.547 6.930   -3.201  -0.907 LYV 14 H    polymer 1 1 271 ? ? ? 
PRD_001208 H110 H110 H 0 1 N N N -99.475  75.563 -10.957 5.987   -4.388  1.589  LYV 14 HA   polymer 1 1 272 ? ? ? 
PRD_001208 H111 H111 H 0 1 N N N -97.358  74.381 -10.963 4.123   -3.852  -0.766 LYV 14 H6   polymer 1 1 273 ? ? ? 
PRD_001208 H112 H112 H 0 1 N N N -96.818  75.338 -9.542  3.736   -4.918  0.606  LYV 14 H7   polymer 1 1 274 ? ? ? 
PRD_001208 H113 H113 H 0 1 N N N -97.590  73.856 -8.163  4.034   -3.015  2.168  LYV 14 H8   polymer 1 1 275 ? ? ? 
PRD_001208 H114 H114 H 0 1 N N N -99.232  73.965 -8.883  4.421   -1.949  0.795  LYV 14 H9   polymer 1 1 276 ? ? ? 
PRD_001208 H115 H115 H 0 1 N N N -98.336  71.971 -10.341 1.923   -3.170  0.298  LYV 14 H10  polymer 1 1 277 ? ? ? 
PRD_001208 H116 H116 H 0 1 N N N -98.466  69.551 -9.233  0.160   -1.133  0.229  LYV 14 H11  polymer 1 1 278 ? ? ? 
PRD_001208 H117 H117 H 0 1 N N N -96.696  69.598 -8.933  -0.226  -2.199  1.601  LYV 14 H12  polymer 1 1 279 ? ? ? 
PRD_001208 H118 H118 H 0 1 N N N -97.589  69.610 -6.416  0.553   0.317   2.621  LYV 14 H13  polymer 1 1 280 ? ? ? 
PRD_001208 H119 H119 H 0 1 N N N -99.599  66.123 -7.571  -1.041  2.213   2.788  LYV 14 H14  polymer 1 1 281 ? ? ? 
PRD_001208 H120 H120 H 0 1 N N N -98.132  65.553 -9.560  -2.867  0.321   4.336  LYV 14 H15  polymer 1 1 282 ? ? ? 
PRD_001208 H121 H121 H 0 1 N N N -96.951  66.703 -8.847  -1.133  0.550   4.669  LYV 14 H16  polymer 1 1 283 ? ? ? 
PRD_001208 H122 H122 H 0 1 N N N -100.390 67.993 -8.805  -3.795  1.278   2.302  LYV 14 H17  polymer 1 1 284 ? ? ? 
PRD_001208 H123 H123 H 0 1 N N N -99.013  68.038 -9.681  -3.347  2.814   2.756  LYV 14 H18  polymer 1 1 285 ? ? ? 
PRD_001208 H124 H124 H 0 1 N N N -94.810  66.846 -6.829  -0.546  2.212   7.302  LYV 14 H20  polymer 1 1 286 ? ? ? 
PRD_001208 H125 H125 H 0 1 N N N -95.898  63.974 -5.116  -3.258  3.600   8.129  LYV 14 H21  polymer 1 1 287 ? ? ? 
PRD_001208 H126 H126 H 0 1 N N N -97.444  78.391 -9.332  4.948   -6.756  0.829  LYS 15 H    polymer 1 1 288 ? ? ? 
PRD_001208 H127 H127 H 0 1 N N N -99.357  78.484 -7.143  6.266   -7.732  -1.587 LYS 15 HA   polymer 1 1 289 ? ? ? 
PRD_001208 H128 H128 H 0 1 N N N -96.919  79.739 -7.670  7.061   -8.684  1.201  LYS 15 HB2  polymer 1 1 290 ? ? ? 
PRD_001208 H129 H129 H 0 1 N N N -98.147  81.050 -7.717  7.513   -9.503  -0.314 LYS 15 HB3  polymer 1 1 291 ? ? ? 
PRD_001208 H130 H130 H 0 1 N N N -97.275  81.123 -5.632  8.653   -7.441  -1.088 LYS 15 HG2  polymer 1 1 292 ? ? ? 
PRD_001208 H131 H131 H 0 1 N N N -98.856  80.288 -5.458  8.201   -6.623  0.426  LYS 15 HG3  polymer 1 1 293 ? ? ? 
PRD_001208 H132 H132 H 0 1 N N N -97.436  78.104 -5.349  9.476   -8.311  1.719  LYS 15 HD2  polymer 1 1 294 ? ? ? 
PRD_001208 H133 H133 H 0 1 N N N -96.054  79.207 -5.033  9.929   -9.129  0.205  LYS 15 HD3  polymer 1 1 295 ? ? ? 
PRD_001208 H134 H134 H 0 1 N N N -96.582  79.386 -2.874  11.068  -7.067  -0.569 LYS 15 HE2  polymer 1 1 296 ? ? ? 
PRD_001208 H135 H135 H 0 1 N N N -98.276  79.840 -3.261  10.616  -6.249  0.945  LYS 15 HE3  polymer 1 1 297 ? ? ? 
PRD_001208 H136 H136 H 0 1 N N N -98.143  78.007 -1.820  12.826  -7.138  1.040  LYS 15 HZ1  polymer 1 1 298 ? ? ? 
PRD_001208 H137 H137 H 0 1 N N N -98.808  77.549 -3.240  11.858  -7.903  2.132  LYS 15 HZ2  polymer 1 1 299 ? ? ? 
PRD_001208 H138 H138 H 0 1 N N N -97.267  77.136 -2.888  12.276  -8.660  0.730  LYS 15 HZ3  polymer 1 1 300 ? ? ? 
PRD_001208 H139 H139 H 0 1 N N N -99.339  80.082 -10.576 5.878   -10.398 -1.506 LYS 16 H    polymer 1 1 301 ? ? ? 
PRD_001208 H140 H140 H 0 1 N N N -101.511 81.884 -9.737  3.427   -11.039 -0.053 LYS 16 HA   polymer 1 1 302 ? ? ? 
PRD_001208 H141 H141 H 0 1 N N N -101.071 81.372 -12.613 3.522   -10.887 -3.099 LYS 16 HB2  polymer 1 1 303 ? ? ? 
PRD_001208 H142 H142 H 0 1 N N N -101.477 82.884 -11.733 2.213   -11.650 -2.166 LYS 16 HB3  polymer 1 1 304 ? ? ? 
PRD_001208 H143 H143 H 0 1 N N N -98.782  82.233 -11.097 1.776   -9.497  -1.017 LYS 16 HG2  polymer 1 1 305 ? ? ? 
PRD_001208 H144 H144 H 0 1 N N N -98.984  82.017 -12.869 3.086   -8.733  -1.950 LYS 16 HG3  polymer 1 1 306 ? ? ? 
PRD_001208 H145 H145 H 0 1 N N N -98.571  84.172 -13.076 1.889   -9.257  -4.057 LYS 16 HD2  polymer 1 1 307 ? ? ? 
PRD_001208 H146 H146 H 0 1 N N N -100.195 84.464 -12.364 0.580   -10.020 -3.124 LYS 16 HD3  polymer 1 1 308 ? ? ? 
PRD_001208 H147 H147 H 0 1 N N N -99.033  85.833 -11.082 0.143   -7.867  -1.975 LYS 16 HE2  polymer 1 1 309 ? ? ? 
PRD_001208 H148 H148 H 0 1 N N N -98.801  84.328 -10.128 1.453   -7.103  -2.908 LYS 16 HE3  polymer 1 1 310 ? ? ? 
PRD_001208 H149 H149 H 0 1 N N N -96.808  85.564 -10.357 0.255   -7.637  -4.900 LYS 16 HZ1  polymer 1 1 311 ? ? ? 
PRD_001208 H150 H150 H 0 1 N N N -96.658  84.129 -11.120 -0.958  -8.343  -4.036 LYS 16 HZ2  polymer 1 1 312 ? ? ? 
PRD_001208 H151 H151 H 0 1 N N N -96.870  85.496 -11.987 -0.683  -6.724  -3.898 LYS 16 HZ3  polymer 1 1 313 ? ? ? 
PRD_001208 H152 H152 H 0 1 N N N -101.050 78.465 -10.375 2.724   -13.462 -1.002 LYS 17 H    polymer 1 1 314 ? ? ? 
PRD_001208 H153 H153 H 0 1 N N N -102.531 76.724 -10.432 5.190   -15.000 -0.720 LYS 17 HA   polymer 1 1 315 ? ? ? 
PRD_001208 H154 H154 H 0 1 N N N -104.861 78.528 -11.120 2.268   -15.832 -1.002 LYS 17 HB2  polymer 1 1 316 ? ? ? 
PRD_001208 H155 H155 H 0 1 N N N -104.877 76.859 -10.459 3.618   -16.960 -0.729 LYS 17 HB3  polymer 1 1 317 ? ? ? 
PRD_001208 H156 H156 H 0 1 N N N -104.665 77.526 -8.356  4.179   -15.779 1.378  LYS 17 HG2  polymer 1 1 318 ? ? ? 
PRD_001208 H157 H157 H 0 1 N N N -103.683 78.969 -8.781  2.829   -14.651 1.106  LYS 17 HG3  polymer 1 1 319 ? ? ? 
PRD_001208 H158 H158 H 0 1 N N N -105.457 80.114 -8.165  1.233   -16.549 1.157  LYS 17 HD2  polymer 1 1 320 ? ? ? 
PRD_001208 H159 H159 H 0 1 N N N -106.104 79.669 -9.780  2.583   -17.677 1.429  LYS 17 HD3  polymer 1 1 321 ? ? ? 
PRD_001208 H160 H160 H 0 1 N N N -107.341 77.841 -8.772  3.144   -16.496 3.537  LYS 17 HE2  polymer 1 1 322 ? ? ? 
PRD_001208 H161 H161 H 0 1 N N N -106.708 78.311 -7.158  1.794   -15.368 3.264  LYS 17 HE3  polymer 1 1 323 ? ? ? 
PRD_001208 H162 H162 H 0 1 N N N -108.909 78.999 -7.494  0.310   -17.234 3.321  LYS 17 HZ1  polymer 1 1 324 ? ? ? 
PRD_001208 H163 H163 H 0 1 N N N -107.935 80.302 -7.346  1.560   -18.278 3.574  LYS 17 HZ2  polymer 1 1 325 ? ? ? 
PRD_001208 H164 H164 H 0 1 N N N -108.512 79.876 -8.813  1.180   -17.155 4.718  LYS 17 HZ3  polymer 1 1 326 ? ? ? 
PRD_001208 H165 H165 H 0 1 N Y N -102.512 76.061 -13.795 4.963   -16.678 -3.973 LYS 17 HXT  polymer 1 1 327 ? ? ? 
# 
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_001208 C1   O1   DOUB N N 1   
PRD_001208 C1   C2   SING N N 2   
PRD_001208 C2   H1   SING N N 3   
PRD_001208 C2   H2   SING N N 4   
PRD_001208 C2   H3   SING N N 5   
PRD_001208 N1   C3   SING N N 6   
PRD_001208 N1   H4   SING N N 7   
PRD_001208 C3   C4   SING N N 8   
PRD_001208 C3   C5   SING N N 9   
PRD_001208 C3   H5   SING N N 10  
PRD_001208 C4   O2   DOUB N N 11  
PRD_001208 C5   C6   SING N N 12  
PRD_001208 C5   H6   SING N N 13  
PRD_001208 C5   H7   SING N N 14  
PRD_001208 C6   O3   DOUB N N 15  
PRD_001208 C6   N2   SING N N 16  
PRD_001208 N2   H8   SING N N 17  
PRD_001208 N2   H9   SING N N 18  
PRD_001208 N3   C7   SING N N 19  
PRD_001208 N3   H10  SING N N 20  
PRD_001208 C7   C8   SING N N 21  
PRD_001208 C7   C9   SING N N 22  
PRD_001208 C7   H11  SING N N 23  
PRD_001208 C8   O4   DOUB N N 24  
PRD_001208 C9   C10  SING N N 25  
PRD_001208 C9   H12  SING N N 26  
PRD_001208 C9   H13  SING N N 27  
PRD_001208 C10  C11  DOUB Y N 28  
PRD_001208 C10  C12  SING Y N 29  
PRD_001208 C11  N4   SING Y N 30  
PRD_001208 C11  H14  SING N N 31  
PRD_001208 C12  C13  DOUB Y N 32  
PRD_001208 C12  C14  SING Y N 33  
PRD_001208 N4   C13  SING Y N 34  
PRD_001208 N4   H15  SING N N 35  
PRD_001208 C13  C15  SING Y N 36  
PRD_001208 C14  C16  DOUB Y N 37  
PRD_001208 C14  H16  SING N N 38  
PRD_001208 C15  C17  DOUB Y N 39  
PRD_001208 C15  H17  SING N N 40  
PRD_001208 C16  C17  SING Y N 41  
PRD_001208 C16  H18  SING N N 42  
PRD_001208 C17  H19  SING N N 43  
PRD_001208 N5   C18  SING N N 44  
PRD_001208 N5   H20  SING N N 45  
PRD_001208 C18  C19  SING N N 46  
PRD_001208 C18  C20  SING N N 47  
PRD_001208 C18  H21  SING N N 48  
PRD_001208 C19  O5   DOUB N N 49  
PRD_001208 C20  C21  SING N N 50  
PRD_001208 C20  H22  SING N N 51  
PRD_001208 C20  H23  SING N N 52  
PRD_001208 C21  C22  DOUB Y N 53  
PRD_001208 C21  C23  SING Y N 54  
PRD_001208 C22  C24  SING Y N 55  
PRD_001208 C22  H24  SING N N 56  
PRD_001208 C23  C25  DOUB Y N 57  
PRD_001208 C23  H25  SING N N 58  
PRD_001208 C24  C26  DOUB Y N 59  
PRD_001208 C24  H26  SING N N 60  
PRD_001208 C25  C26  SING Y N 61  
PRD_001208 C25  H27  SING N N 62  
PRD_001208 C26  H28  SING N N 63  
PRD_001208 N6   C27  SING N N 64  
PRD_001208 N6   H29  SING N N 65  
PRD_001208 C27  C28  SING N N 66  
PRD_001208 C27  C29  SING N N 67  
PRD_001208 C27  H30  SING N N 68  
PRD_001208 C28  O6   DOUB N N 69  
PRD_001208 C29  C30  SING N N 70  
PRD_001208 C29  H31  SING N N 71  
PRD_001208 C29  H32  SING N N 72  
PRD_001208 C30  O7   DOUB N N 73  
PRD_001208 C30  N7   SING N N 74  
PRD_001208 N7   H33  SING N N 75  
PRD_001208 N7   H34  SING N N 76  
PRD_001208 N8   C31  SING N N 77  
PRD_001208 N8   H35  SING N N 78  
PRD_001208 C31  C32  SING N N 79  
PRD_001208 C31  C33  SING N N 80  
PRD_001208 C31  H36  SING N N 81  
PRD_001208 C32  O8   DOUB N N 82  
PRD_001208 C33  C34  SING N N 83  
PRD_001208 C33  C35  SING N N 84  
PRD_001208 C33  H37  SING N N 85  
PRD_001208 C34  C36  SING N N 86  
PRD_001208 C34  H38  SING N N 87  
PRD_001208 C34  H39  SING N N 88  
PRD_001208 C35  H40  SING N N 89  
PRD_001208 C35  H41  SING N N 90  
PRD_001208 C35  H42  SING N N 91  
PRD_001208 C36  H43  SING N N 92  
PRD_001208 C36  H44  SING N N 93  
PRD_001208 C36  H45  SING N N 94  
PRD_001208 N9   C37  SING N N 95  
PRD_001208 N9   H46  SING N N 96  
PRD_001208 C37  C38  SING N N 97  
PRD_001208 C37  C39  SING N N 98  
PRD_001208 C37  H47  SING N N 99  
PRD_001208 C38  O9   DOUB N N 100 
PRD_001208 C39  O10  SING N N 101 
PRD_001208 C39  C40  SING N N 102 
PRD_001208 C39  H48  SING N N 103 
PRD_001208 O10  H49  SING N N 104 
PRD_001208 C40  H50  SING N N 105 
PRD_001208 C40  H51  SING N N 106 
PRD_001208 C40  H52  SING N N 107 
PRD_001208 N10  C41  SING N N 108 
PRD_001208 N10  H53  SING N N 109 
PRD_001208 C41  C42  SING N N 110 
PRD_001208 C41  C43  SING N N 111 
PRD_001208 C41  H54  SING N N 112 
PRD_001208 C42  O11  DOUB N N 113 
PRD_001208 C43  C44  SING N N 114 
PRD_001208 C43  H55  SING N N 115 
PRD_001208 C43  H56  SING N N 116 
PRD_001208 C44  O12  DOUB N N 117 
PRD_001208 C44  N11  SING N N 118 
PRD_001208 N11  H57  SING N N 119 
PRD_001208 N11  H58  SING N N 120 
PRD_001208 N12  C45  SING N N 121 
PRD_001208 N12  H59  SING N N 122 
PRD_001208 C45  C46  SING N N 123 
PRD_001208 C45  C48  SING N N 124 
PRD_001208 C45  C49  SING N N 125 
PRD_001208 C46  C47  SING N N 126 
PRD_001208 C46  H60  SING N N 127 
PRD_001208 C46  H61  SING N N 128 
PRD_001208 C47  H62  SING N N 129 
PRD_001208 C48  H63  SING N N 130 
PRD_001208 C48  H64  SING N N 131 
PRD_001208 C48  H65  SING N N 132 
PRD_001208 C49  O13  DOUB N N 133 
PRD_001208 N13  C50  SING N N 134 
PRD_001208 N13  H66  SING N N 135 
PRD_001208 C50  C51  SING N N 136 
PRD_001208 C50  C52  SING N N 137 
PRD_001208 C50  H67  SING N N 138 
PRD_001208 C51  O14  DOUB N N 139 
PRD_001208 C52  C53  SING N N 140 
PRD_001208 C52  H68  SING N N 141 
PRD_001208 C52  H69  SING N N 142 
PRD_001208 C53  C54  SING N N 143 
PRD_001208 C53  C55  SING N N 144 
PRD_001208 C53  H70  SING N N 145 
PRD_001208 C54  H71  SING N N 146 
PRD_001208 C54  H72  SING N N 147 
PRD_001208 C54  H73  SING N N 148 
PRD_001208 C55  H74  SING N N 149 
PRD_001208 C55  H75  SING N N 150 
PRD_001208 C55  H76  SING N N 151 
PRD_001208 N14  C56  SING N N 152 
PRD_001208 N14  H77  SING N N 153 
PRD_001208 C56  C57  SING N N 154 
PRD_001208 C56  C58  SING N N 155 
PRD_001208 C56  H78  SING N N 156 
PRD_001208 C57  O15  DOUB N N 157 
PRD_001208 C58  C59  SING N N 158 
PRD_001208 C58  H79  SING N N 159 
PRD_001208 C58  H80  SING N N 160 
PRD_001208 C59  C60  DOUB Y N 161 
PRD_001208 C59  C61  SING Y N 162 
PRD_001208 C60  N15  SING Y N 163 
PRD_001208 C60  H81  SING N N 164 
PRD_001208 C61  C62  DOUB Y N 165 
PRD_001208 C61  C63  SING Y N 166 
PRD_001208 N15  C62  SING Y N 167 
PRD_001208 N15  H82  SING N N 168 
PRD_001208 C62  C64  SING Y N 169 
PRD_001208 C63  C65  DOUB Y N 170 
PRD_001208 C63  H83  SING N N 171 
PRD_001208 C64  C66  DOUB Y N 172 
PRD_001208 C64  H84  SING N N 173 
PRD_001208 C65  C66  SING Y N 174 
PRD_001208 C65  H85  SING N N 175 
PRD_001208 C66  H86  SING N N 176 
PRD_001208 C67  C68  SING N N 177 
PRD_001208 N16  H87  SING N N 178 
PRD_001208 O16  C67  DOUB N N 179 
PRD_001208 C68  N16  SING N N 180 
PRD_001208 C68  C69  SING N N 181 
PRD_001208 C69  H88  SING N N 182 
PRD_001208 C69  H89  SING N N 183 
PRD_001208 C70  C72  SING N N 184 
PRD_001208 C70  H90  SING N N 185 
PRD_001208 C70  H91  SING N N 186 
PRD_001208 C71  C70  SING N N 187 
PRD_001208 C71  H92  SING N N 188 
PRD_001208 C72  C69  SING N N 189 
PRD_001208 C72  H93  SING N N 190 
PRD_001208 C72  H94  SING N N 191 
PRD_001208 C73  C68  SING N N 192 
PRD_001208 C73  H95  SING N N 193 
PRD_001208 C73  H96  SING N N 194 
PRD_001208 C73  H97  SING N N 195 
PRD_001208 N17  C74  SING N N 196 
PRD_001208 N17  H98  SING N N 197 
PRD_001208 C74  C75  SING N N 198 
PRD_001208 C74  C76  SING N N 199 
PRD_001208 C74  H99  SING N N 200 
PRD_001208 C75  O17  DOUB N N 201 
PRD_001208 C76  C77  SING N N 202 
PRD_001208 C76  C78  SING N N 203 
PRD_001208 C76  H100 SING N N 204 
PRD_001208 C77  C79  SING N N 205 
PRD_001208 C77  H101 SING N N 206 
PRD_001208 C77  H102 SING N N 207 
PRD_001208 C78  H103 SING N N 208 
PRD_001208 C78  H104 SING N N 209 
PRD_001208 C78  H105 SING N N 210 
PRD_001208 C79  H106 SING N N 211 
PRD_001208 C79  H107 SING N N 212 
PRD_001208 C79  H108 SING N N 213 
PRD_001208 N18  C80  SING N N 214 
PRD_001208 C80  C82  SING N N 215 
PRD_001208 C80  C81  SING N N 216 
PRD_001208 C82  C83  SING N N 217 
PRD_001208 N19  C83  SING N N 218 
PRD_001208 N19  C84  SING N N 219 
PRD_001208 C81  O18  DOUB N N 220 
PRD_001208 N21  C87  SING N N 221 
PRD_001208 C88  C87  SING N N 222 
PRD_001208 C88  O21  SING N N 223 
PRD_001208 C85  C84  SING N N 224 
PRD_001208 C85  N20  SING N N 225 
PRD_001208 C84  O20  DOUB N N 226 
PRD_001208 C87  C86  SING N N 227 
PRD_001208 O21  P1   SING N N 228 
PRD_001208 N20  C86  SING N N 229 
PRD_001208 O22  P1   DOUB N N 230 
PRD_001208 C86  O19  DOUB N N 231 
PRD_001208 P1   O23  SING N N 232 
PRD_001208 P1   O24  SING N N 233 
PRD_001208 N18  H109 SING N N 234 
PRD_001208 C80  H110 SING N N 235 
PRD_001208 C82  H111 SING N N 236 
PRD_001208 C82  H112 SING N N 237 
PRD_001208 C83  H113 SING N N 238 
PRD_001208 C83  H114 SING N N 239 
PRD_001208 N19  H115 SING N N 240 
PRD_001208 C85  H116 SING N N 241 
PRD_001208 C85  H117 SING N N 242 
PRD_001208 N20  H118 SING N N 243 
PRD_001208 C87  H119 SING N N 244 
PRD_001208 C88  H120 SING N N 245 
PRD_001208 C88  H121 SING N N 246 
PRD_001208 N21  H122 SING N N 247 
PRD_001208 N21  H123 SING N N 248 
PRD_001208 O23  H124 SING N N 249 
PRD_001208 O24  H125 SING N N 250 
PRD_001208 N22  C89  SING N N 251 
PRD_001208 N22  H126 SING N N 252 
PRD_001208 C89  C90  SING N N 253 
PRD_001208 C89  C91  SING N N 254 
PRD_001208 C89  H127 SING N N 255 
PRD_001208 C90  O25  DOUB N N 256 
PRD_001208 C91  C92  SING N N 257 
PRD_001208 C91  H128 SING N N 258 
PRD_001208 C91  H129 SING N N 259 
PRD_001208 C92  C93  SING N N 260 
PRD_001208 C92  H130 SING N N 261 
PRD_001208 C92  H131 SING N N 262 
PRD_001208 C93  C94  SING N N 263 
PRD_001208 C93  H132 SING N N 264 
PRD_001208 C93  H133 SING N N 265 
PRD_001208 C94  N23  SING N N 266 
PRD_001208 C94  H134 SING N N 267 
PRD_001208 C94  H135 SING N N 268 
PRD_001208 N23  H136 SING N N 269 
PRD_001208 N23  H137 SING N N 270 
PRD_001208 N23  H138 SING N N 271 
PRD_001208 N24  C95  SING N N 272 
PRD_001208 N24  H139 SING N N 273 
PRD_001208 C95  C96  SING N N 274 
PRD_001208 C95  C97  SING N N 275 
PRD_001208 C95  H140 SING N N 276 
PRD_001208 C96  O26  DOUB N N 277 
PRD_001208 C97  C98  SING N N 278 
PRD_001208 C97  H141 SING N N 279 
PRD_001208 C97  H142 SING N N 280 
PRD_001208 C98  C99  SING N N 281 
PRD_001208 C98  H143 SING N N 282 
PRD_001208 C98  H144 SING N N 283 
PRD_001208 C99  C100 SING N N 284 
PRD_001208 C99  H145 SING N N 285 
PRD_001208 C99  H146 SING N N 286 
PRD_001208 C100 N25  SING N N 287 
PRD_001208 C100 H147 SING N N 288 
PRD_001208 C100 H148 SING N N 289 
PRD_001208 N25  H149 SING N N 290 
PRD_001208 N25  H150 SING N N 291 
PRD_001208 N25  H151 SING N N 292 
PRD_001208 N26  C101 SING N N 293 
PRD_001208 N26  H152 SING N N 294 
PRD_001208 C101 C102 SING N N 295 
PRD_001208 C101 C103 SING N N 296 
PRD_001208 C101 H153 SING N N 297 
PRD_001208 C102 O27  DOUB N N 298 
PRD_001208 C102 O28  SING N N 299 
PRD_001208 C103 C104 SING N N 300 
PRD_001208 C103 H154 SING N N 301 
PRD_001208 C103 H155 SING N N 302 
PRD_001208 C104 C105 SING N N 303 
PRD_001208 C104 H156 SING N N 304 
PRD_001208 C104 H157 SING N N 305 
PRD_001208 C105 C106 SING N N 306 
PRD_001208 C105 H158 SING N N 307 
PRD_001208 C105 H159 SING N N 308 
PRD_001208 C106 N27  SING N N 309 
PRD_001208 C106 H160 SING N N 310 
PRD_001208 C106 H161 SING N N 311 
PRD_001208 N27  H162 SING N N 312 
PRD_001208 N27  H163 SING N N 313 
PRD_001208 N27  H164 SING N N 314 
PRD_001208 O28  H165 SING N N 315 
PRD_001208 C1   N1   SING N N 316 
PRD_001208 C4   N3   SING N N 317 
PRD_001208 C8   N5   SING N N 318 
PRD_001208 C19  N6   SING N N 319 
PRD_001208 C28  N8   SING N N 320 
PRD_001208 C32  N9   SING N N 321 
PRD_001208 C38  N10  SING N N 322 
PRD_001208 C42  N12  SING N N 323 
PRD_001208 C47  C71  DOUB N N 324 
PRD_001208 C49  N13  SING N N 325 
PRD_001208 C51  N14  SING N N 326 
PRD_001208 C57  N16  SING N N 327 
PRD_001208 C67  N17  SING N N 328 
PRD_001208 C75  N18  SING N N 329 
PRD_001208 C81  N22  SING N N 330 
PRD_001208 C90  N24  SING N N 331 
PRD_001208 C96  N26  SING N N 332 
# 
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_001208 InChI            InChI                1.03  
;InChI=1S/C106H162N27O28P/c1-11-58(5)85(129-96(148)79(51-82(112)137)126-93(145)75(47-62-30-16-15-17-31-62)123-94(146)76(48-63-53-115-68-34-20-18-32-65(63)68)124-95(147)78(50-81(111)136)118-61(8)135)100(152)130-87(60(7)134)101(153)127-80(52-83(113)138)98(150)133-105(9)40-25-13-14-26-41-106(10,132-97(149)77(49-64-54-116-69-35-21-19-33-66(64)69)125-92(144)74(46-57(3)4)128-103(105)156)104(157)131-86(59(6)12-2)99(151)121-72(39-45-114-84(139)55-117-88(140)67(110)56-161-162(158,159)160)91(143)120-70(36-22-27-42-107)89(141)119-71(37-23-28-43-108)90(142)122-73(102(154)155)38-24-29-44-109/h13,15-21,25,30-35,53-54,57-60,67,70-80,85-87,115-116,134H,11-12,14,22-24,26-29,36-52,55-56,107-110H2,1-10H3,(H2,111,136)(H2,112,137)(H2,113,138)(H,114,139)(H,117,140)(H,118,135)(H,119,141)(H,120,143)(H,121,151)(H,122,142)(H,123,146)(H,124,147)(H,125,144)(H,126,145)(H,127,153)(H,128,156)(H,129,148)(H,130,152)(H,131,157)(H,132,149)(H,133,150)(H,154,155)(H2,158,159,160)/p+3/t58?,59?,60?,67?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,85?,86?,87?,105-,106+/m1/s1
;
PRD_001208 InChIKey         InChI                1.03  SAJFPUVCIXBNHS-DPADNASWSA-Q 
PRD_001208 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](CCNC(=O)CNC(=O)[C@@H](N)CO[P](O)(O)=O)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_001208 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](CCNC(=O)CNC(=O)[CH](N)CO[P](O)(O)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O" 
PRD_001208 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(CC=CCCC[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](CCNC(=O)CNC(=O)[C@H](COP(=O)(O)O)N)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_001208 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(CCNC(=O)CNC(=O)C(COP(=O)(O)O)N)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_001208 
_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)-2-[[(2S,3S)-2-[[(2S,5S,8S,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]-4-[2-[[(2S)-2-azanyl-3-phosphonooxy-propanoyl]amino]ethanoylamino]butanoyl]amino]-6-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-6-oxidanylidene-hexyl]azanium" 
# 
