data_PRDCC_001094
# 
_chem_comp.id                                    PRD_001094 
_chem_comp.name                                  "CD4-MIMETIC MINIPROTEIN M48U1" 
_chem_comp.formula                               "C133 H216 N38 O32 S6" 
_chem_comp.formula_weight                        3051.764 
_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_001094 C1   C1   C 0 1 N N N 13.631 5.592  5.905  11.636  -2.994  -2.657 MPT 1  CA   polymer 1 1 1   ? ? ? 
PRD_001094 C2   C2   C 0 1 N N N 13.956 4.574  4.853  11.079  -3.531  -3.949 MPT 1  C    polymer 1 1 2   ? ? ? 
PRD_001094 O1   O1   O 0 1 N N N 13.324 3.476  4.830  10.832  -2.772  -4.862 MPT 1  O    polymer 1 1 3   ? ? ? 
PRD_001094 C3   C3   C 0 1 N N N 14.870 5.939  6.657  11.627  -1.464  -2.702 MPT 1  CB   polymer 1 1 4   ? ? ? 
PRD_001094 S1   S1   S 0 1 N N N 15.466 4.539  7.558  12.155  -0.801  -1.097 MPT 1  SG   polymer 1 1 5   ? ? ? 
PRD_001094 N1   N1   N 0 1 N N N 14.931 4.646  3.946  10.855  -4.852  -4.094 ASN 2  N    polymer 1 1 6   ? ? ? 
PRD_001094 C4   C4   C 0 1 N N S 15.548 3.499  3.274  10.299  -5.366  -5.347 ASN 2  CA   polymer 1 1 7   ? ? ? 
PRD_001094 C5   C5   C 0 1 N N N 16.413 2.726  4.261  9.363   -6.511  -5.064 ASN 2  C    polymer 1 1 8   ? ? ? 
PRD_001094 O2   O2   O 0 1 N N N 17.622 2.952  4.341  9.452   -7.127  -4.023 ASN 2  O    polymer 1 1 9   ? ? ? 
PRD_001094 C6   C6   C 0 1 N N N 16.397 3.952  2.075  11.438  -5.851  -6.247 ASN 2  CB   polymer 1 1 10  ? ? ? 
PRD_001094 C7   C7   C 0 1 N N N 15.572 4.624  0.980  12.223  -4.666  -6.746 ASN 2  CG   polymer 1 1 11  ? ? ? 
PRD_001094 O3   O3   O 0 1 N N N 15.897 5.726  0.531  11.928  -3.546  -6.384 ASN 2  OD1  polymer 1 1 12  ? ? ? 
PRD_001094 N2   N2   N 0 1 N N N 14.508 3.955  0.537  13.254  -4.849  -7.594 ASN 2  ND2  polymer 1 1 13  ? ? ? 
PRD_001094 N3   N3   N 0 1 N N N 15.794 1.804  4.998  8.424   -6.851  -5.973 LEU 3  N    polymer 1 1 14  ? ? ? 
PRD_001094 C8   C8   C 0 1 N N S 16.444 1.174  6.145  7.513   -7.963  -5.686 LEU 3  CA   polymer 1 1 15  ? ? ? 
PRD_001094 C9   C9   C 0 1 N N N 17.714 0.435  5.788  6.099   -7.449  -5.624 LEU 3  C    polymer 1 1 16  ? ? ? 
PRD_001094 O4   O4   O 0 1 N N N 18.683 0.466  6.547  5.860   -6.305  -5.948 LEU 3  O    polymer 1 1 17  ? ? ? 
PRD_001094 C10  C10  C 0 1 N N N 15.496 0.208  6.869  7.886   -8.596  -4.344 LEU 3  CB   polymer 1 1 18  ? ? ? 
PRD_001094 C11  C11  C 0 1 N N N 16.066 -0.481 8.114  7.524   -7.635  -3.210 LEU 3  CG   polymer 1 1 19  ? ? ? 
PRD_001094 C12  C12  C 0 1 N N N 16.650 0.511  9.121  6.022   -7.719  -2.930 LEU 3  CD1  polymer 1 1 20  ? ? ? 
PRD_001094 C13  C13  C 0 1 N N N 14.986 -1.312 8.786  8.300   -8.019  -1.948 LEU 3  CD2  polymer 1 1 21  ? ? ? 
PRD_001094 N4   N4   N 0 1 N N N 17.720 -0.260 4.656  5.097   -8.252  -5.209 HIS 4  N    polymer 1 1 22  ? ? ? 
PRD_001094 C14  C14  C 0 1 N N S 18.904 -1.018 4.299  3.730   -7.727  -5.158 HIS 4  CA   polymer 1 1 23  ? ? ? 
PRD_001094 C15  C15  C 0 1 N N N 20.075 -0.100 3.996  2.928   -8.482  -4.131 HIS 4  C    polymer 1 1 24  ? ? ? 
PRD_001094 O5   O5   O 0 1 N N N 21.186 -0.342 4.452  3.269   -9.595  -3.792 HIS 4  O    polymer 1 1 25  ? ? ? 
PRD_001094 C16  C16  C 0 1 N N N 18.679 -1.936 3.103  3.074   -7.883  -6.531 HIS 4  CB   polymer 1 1 26  ? ? ? 
PRD_001094 C17  C17  C 0 1 Y N N 19.914 -2.679 2.709  3.795   -7.020  -7.534 HIS 4  CG   polymer 1 1 27  ? ? ? 
PRD_001094 N5   N5   N 1 1 Y N N 20.535 -2.502 1.493  4.781   -7.419  -8.352 HIS 4  ND1  polymer 1 1 28  ? ? ? 
PRD_001094 C18  C18  C 0 1 Y N N 20.675 -3.565 3.396  3.560   -5.715  -7.770 HIS 4  CD2  polymer 1 1 29  ? ? ? 
PRD_001094 C19  C19  C 0 1 Y N N 21.615 -3.261 1.440  5.169   -6.409  -9.082 HIS 4  CE1  polymer 1 1 30  ? ? ? 
PRD_001094 N6   N6   N 0 1 Y N N 21.723 -3.914 2.581  4.432   -5.327  -8.750 HIS 4  NE2  polymer 1 1 31  ? ? ? 
PRD_001094 N7   N7   N 0 1 N N N 19.836 0.939  3.209  1.829   -7.917  -3.589 PHE 5  N    polymer 1 1 32  ? ? ? 
PRD_001094 C20  C20  C 0 1 N N S 20.902 1.875  2.903  1.034   -8.656  -2.605 PHE 5  CA   polymer 1 1 33  ? ? ? 
PRD_001094 C21  C21  C 0 1 N N N 21.298 2.572  4.190  -0.126  -7.806  -2.155 PHE 5  C    polymer 1 1 34  ? ? ? 
PRD_001094 O6   O6   O 0 1 N N N 22.474 2.852  4.408  -0.150  -6.624  -2.424 PHE 5  O    polymer 1 1 35  ? ? ? 
PRD_001094 C22  C22  C 0 1 N N N 20.470 2.874  1.829  1.910   -9.004  -1.400 PHE 5  CB   polymer 1 1 36  ? ? ? 
PRD_001094 C23  C23  C 0 1 Y N N 20.414 2.290  0.434  1.150   -9.920  -0.474 PHE 5  CG   polymer 1 1 37  ? ? ? 
PRD_001094 C24  C24  C 0 1 Y N N 21.048 1.084  0.128  1.264   -11.290 -0.612 PHE 5  CD1  polymer 1 1 38  ? ? ? 
PRD_001094 C25  C25  C 0 1 Y N N 19.728 2.954  -0.574 0.344   -9.389  0.515  PHE 5  CD2  polymer 1 1 39  ? ? ? 
PRD_001094 C26  C26  C 0 1 Y N N 20.993 0.556  -1.145 0.567   -12.130 0.237  PHE 5  CE1  polymer 1 1 40  ? ? ? 
PRD_001094 C27  C27  C 0 1 Y N N 19.670 2.429  -1.853 -0.352  -10.229 1.364  PHE 5  CE2  polymer 1 1 41  ? ? ? 
PRD_001094 C28  C28  C 0 1 Y N N 20.304 1.228  -2.139 -0.243  -11.599 1.223  PHE 5  CZ   polymer 1 1 42  ? ? ? 
PRD_001094 N8   N8   N 0 1 N N N 20.328 2.811  5.067  -1.134  -8.354  -1.456 CYS 6  N    polymer 1 1 43  ? ? ? 
PRD_001094 C29  C29  C 0 1 N N R 20.662 3.391  6.361  -2.276  -7.556  -1.010 CYS 6  CA   polymer 1 1 44  ? ? ? 
PRD_001094 C30  C30  C 0 1 N N N 21.578 2.466  7.145  -3.129  -7.196  -2.194 CYS 6  C    polymer 1 1 45  ? ? ? 
PRD_001094 O7   O7   O 0 1 N N N 22.581 2.907  7.694  -2.652  -7.247  -3.309 CYS 6  O    polymer 1 1 46  ? ? ? 
PRD_001094 C31  C31  C 0 1 N N N 19.423 3.715  7.190  -1.786  -6.297  -0.295 CYS 6  CB   polymer 1 1 47  ? ? ? 
PRD_001094 S2   S2   S 0 1 N N N 19.845 4.417  8.808  -1.114  -6.751  1.329  CYS 6  SG   polymer 1 1 48  ? ? ? 
PRD_001094 N9   N9   N 0 1 N N N 21.233 1.182  7.200  -4.413  -6.817  -2.041 GLN 7  N    polymer 1 1 49  ? ? ? 
PRD_001094 C32  C32  C 0 1 N N S 22.068 0.205  7.878  -5.296  -6.775  -3.207 GLN 7  CA   polymer 1 1 50  ? ? ? 
PRD_001094 C33  C33  C 0 1 N N N 23.421 0.110  7.181  -5.981  -5.441  -3.312 GLN 7  C    polymer 1 1 51  ? ? ? 
PRD_001094 O8   O8   O 0 1 N N N 24.469 0.016  7.825  -5.387  -4.425  -3.020 GLN 7  O    polymer 1 1 52  ? ? ? 
PRD_001094 C34  C34  C 0 1 N N N 21.373 -1.159 7.896  -6.352  -7.874  -3.078 GLN 7  CB   polymer 1 1 53  ? ? ? 
PRD_001094 C35  C35  C 0 1 N N N 20.173 -1.218 8.844  -5.673  -9.243  -3.131 GLN 7  CG   polymer 1 1 54  ? ? ? 
PRD_001094 C36  C36  C 0 1 N N N 19.348 -2.491 8.708  -6.713  -10.326 -3.003 GLN 7  CD   polymer 1 1 55  ? ? ? 
PRD_001094 O9   O9   O 0 1 N N N 19.246 -3.079 7.631  -7.883  -10.031 -2.882 GLN 7  OE1  polymer 1 1 56  ? ? ? 
PRD_001094 N10  N10  N 0 1 N N N 18.739 -2.909 9.806  -6.343  -11.622 -3.024 GLN 7  NE2  polymer 1 1 57  ? ? ? 
PRD_001094 N11  N11  N 0 1 N N N 23.381 0.140  5.855  -7.261  -5.380  -3.735 LEU 8  N    polymer 1 1 58  ? ? ? 
PRD_001094 C37  C37  C 0 1 N N S 24.583 0.151  5.045  -7.875  -4.084  -4.028 LEU 8  CA   polymer 1 1 59  ? ? ? 
PRD_001094 C38  C38  C 0 1 N N N 25.510 1.294  5.473  -9.082  -3.885  -3.144 LEU 8  C    polymer 1 1 60  ? ? ? 
PRD_001094 O10  O10  O 0 1 N N N 26.651 1.049  5.855  -9.533  -4.808  -2.499 LEU 8  O    polymer 1 1 61  ? ? ? 
PRD_001094 C39  C39  C 0 1 N N N 24.187 0.275  3.567  -8.305  -4.043  -5.495 LEU 8  CB   polymer 1 1 62  ? ? ? 
PRD_001094 C40  C40  C 0 1 N N N 25.236 0.101  2.472  -7.076  -4.205  -6.392 LEU 8  CG   polymer 1 1 63  ? ? ? 
PRD_001094 C41  C41  C 0 1 N N N 26.068 -1.137 2.716  -7.515  -4.246  -7.857 LEU 8  CD1  polymer 1 1 64  ? ? ? 
PRD_001094 C42  C42  C 0 1 N N N 24.542 0.037  1.107  -6.129  -3.023  -6.176 LEU 8  CD2  polymer 1 1 65  ? ? ? 
PRD_001094 N12  N12  N 0 1 N N N 25.010 2.533  5.443  -9.652  -2.662  -3.083 ARG 9  N    polymer 1 1 66  ? ? ? 
PRD_001094 C43  C43  C 0 1 N N S 25.843 3.697  5.749  -10.787 -2.418  -2.190 ARG 9  CA   polymer 1 1 67  ? ? ? 
PRD_001094 C44  C44  C 0 1 N N N 26.316 3.712  7.202  -10.604 -1.090  -1.505 ARG 9  C    polymer 1 1 68  ? ? ? 
PRD_001094 O11  O11  O 0 1 N N N 27.480 4.007  7.479  -9.541  -0.834  -0.980 ARG 9  O    polymer 1 1 69  ? ? ? 
PRD_001094 C45  C45  C 0 1 N N N 25.100 4.994  5.452  -10.860 -3.528  -1.140 ARG 9  CB   polymer 1 1 70  ? ? ? 
PRD_001094 C46  C46  C 0 1 N N N 24.792 5.238  3.991  -11.995 -3.229  -0.159 ARG 9  CG   polymer 1 1 71  ? ? ? 
PRD_001094 C47  C47  C 0 1 N N N 23.717 6.304  3.862  -12.149 -4.399  0.814  ARG 9  CD   polymer 1 1 72  ? ? ? 
PRD_001094 N13  N13  N 0 1 N N N 24.143 7.581  4.433  -13.236 -4.113  1.754  ARG 9  NE   polymer 1 1 73  ? ? ? 
PRD_001094 C48  C48  C 0 1 N N N 23.326 8.483  4.971  -13.560 -5.022  2.723  ARG 9  CZ   polymer 1 1 74  ? ? ? 
PRD_001094 N14  N14  N 0 1 N N N 23.828 9.613  5.453  -12.887 -6.168  2.813  ARG 9  NH1  polymer 1 1 75  ? ? ? 
PRD_001094 N15  N15  N 1 1 N N N 22.017 8.264  5.030  -14.548 -4.762  3.577  ARG 9  NH2  polymer 1 1 76  ? ? ? 
PRD_001094 N16  N16  N 0 1 N N N 25.426 3.406  8.135  -11.595 -0.182  -1.465 CYS 10 N    polymer 1 1 77  ? ? ? 
PRD_001094 C49  C49  C 0 1 N N R 25.804 3.428  9.540  -11.340 1.140   -0.879 CYS 10 CA   polymer 1 1 78  ? ? ? 
PRD_001094 C50  C50  C 0 1 N N N 26.789 2.317  9.864  -11.040 2.123   -1.985 CYS 10 C    polymer 1 1 79  ? ? ? 
PRD_001094 O12  O12  O 0 1 N N N 27.659 2.499  10.720 -11.478 1.927   -3.099 CYS 10 O    polymer 1 1 80  ? ? ? 
PRD_001094 C51  C51  C 0 1 N N N 24.576 3.320  10.434 -10.138 1.048   0.062  CYS 10 CB   polymer 1 1 81  ? ? ? 
PRD_001094 S3   S3   S 0 1 N N N 23.456 4.717  10.273 -10.434 -0.224  1.322  CYS 10 SG   polymer 1 1 82  ? ? ? 
PRD_001094 N17  N17  N 0 1 N N N 26.657 1.179  9.178  -10.290 3.217   -1.745 LYS 11 N    polymer 1 1 83  ? ? ? 
PRD_001094 C52  C52  C 0 1 N N S 27.555 0.049  9.397  -9.951  4.140   -2.834 LYS 11 CA   polymer 1 1 84  ? ? ? 
PRD_001094 C53  C53  C 0 1 N N N 28.961 0.508  9.067  -9.060  5.232   -2.300 LYS 11 C    polymer 1 1 85  ? ? ? 
PRD_001094 O13  O13  O 0 1 N N N 29.896 0.283  9.832  -8.785  5.261   -1.119 LYS 11 O    polymer 1 1 86  ? ? ? 
PRD_001094 C54  C54  C 0 1 N N N 27.157 -1.148 8.526  -11.233 4.756   -3.398 LYS 11 CB   polymer 1 1 87  ? ? ? 
PRD_001094 C55  C55  C 0 1 N N N 28.059 -2.352 8.661  -11.902 5.615   -2.324 LYS 11 CG   polymer 1 1 88  ? ? ? 
PRD_001094 C56  C56  C 0 1 N N N 27.420 -3.595 8.057  -13.116 6.327   -2.923 LYS 11 CD   polymer 1 1 89  ? ? ? 
PRD_001094 C57  C57  C 0 1 N N N 28.413 -4.756 7.974  -13.786 7.187   -1.849 LYS 11 CE   polymer 1 1 90  ? ? ? 
PRD_001094 N18  N18  N 1 1 N N N 28.996 -5.135 9.293  -14.951 7.870   -2.424 LYS 11 NZ   polymer 1 1 91  ? ? ? 
PRD_001094 N19  N19  N 0 1 N N N 29.087 1.194  7.937  -8.565  6.179   -3.126 SER 12 N    polymer 1 1 92  ? ? ? 
PRD_001094 C58  C58  C 0 1 N N S 30.351 1.777  7.517  -7.741  7.254   -2.565 SER 12 CA   polymer 1 1 93  ? ? ? 
PRD_001094 C59  C59  C 0 1 N N N 30.928 2.709  8.582  -6.845  7.831   -3.633 SER 12 C    polymer 1 1 94  ? ? ? 
PRD_001094 O14  O14  O 0 1 N N N 32.133 2.915  8.646  -6.950  7.468   -4.786 SER 12 O    polymer 1 1 95  ? ? ? 
PRD_001094 C60  C60  C 0 1 N N N 30.163 2.539  6.204  -6.881  6.695   -1.429 SER 12 CB   polymer 1 1 96  ? ? ? 
PRD_001094 O15  O15  O 0 1 N N N 31.388 3.086  5.753  -5.965  7.698   -0.988 SER 12 OG   polymer 1 1 97  ? ? ? 
PRD_001094 N20  N20  N 0 1 N N N 30.064 3.274  9.414  -5.925  8.755   -3.289 LEU 13 N    polymer 1 1 98  ? ? ? 
PRD_001094 C61  C61  C 0 1 N N S 30.499 4.156  10.490 -5.030  9.332   -4.293 LEU 13 CA   polymer 1 1 99  ? ? ? 
PRD_001094 C62  C62  C 0 1 N N N 30.771 3.343  11.752 -3.735  9.723   -3.635 LEU 13 C    polymer 1 1 100 ? ? ? 
PRD_001094 O16  O16  O 0 1 N N N 31.210 3.881  12.768 -3.480  9.299   -2.527 LEU 13 O    polymer 1 1 101 ? ? ? 
PRD_001094 C63  C63  C 0 1 N N N 29.426 5.221  10.753 -5.684  10.569  -4.911 LEU 13 CB   polymer 1 1 102 ? ? ? 
PRD_001094 C64  C64  C 0 1 N N N 29.736 6.365  11.723 -6.129  11.520  -3.798 LEU 13 CG   polymer 1 1 103 ? ? ? 
PRD_001094 C65  C65  C 0 1 N N N 30.970 7.138  11.291 -4.898  12.147  -3.140 LEU 13 CD1  polymer 1 1 104 ? ? ? 
PRD_001094 C66  C66  C 0 1 N N N 28.526 7.309  11.840 -7.008  12.623  -4.391 LEU 13 CD2  polymer 1 1 105 ? ? ? 
PRD_001094 N21  N21  N 0 1 N N N 30.507 2.041  11.677 -2.854  10.533  -4.246 GLY 14 N    polymer 1 1 106 ? ? ? 
PRD_001094 C67  C67  C 0 1 N N N 30.692 1.154  12.809 -1.592  10.871  -3.583 GLY 14 CA   polymer 1 1 107 ? ? ? 
PRD_001094 C68  C68  C 0 1 N N N 29.558 1.223  13.806 -0.734  11.692  -4.509 GLY 14 C    polymer 1 1 108 ? ? ? 
PRD_001094 O17  O17  O 0 1 N N N 29.746 0.964  14.997 -1.236  12.238  -5.469 GLY 14 O    polymer 1 1 109 ? ? ? 
PRD_001094 N22  N22  N 0 1 N N N 28.372 1.561  13.306 0.586   11.826  -4.279 LEU 15 N    polymer 1 1 110 ? ? ? 
PRD_001094 C69  C69  C 0 1 N N S 27.182 1.686  14.132 1.206   11.164  -3.133 LEU 15 CA   polymer 1 1 111 ? ? ? 
PRD_001094 C70  C70  C 0 1 N N N 25.997 1.003  13.449 2.701   11.365  -3.163 LEU 15 C    polymer 1 1 112 ? ? ? 
PRD_001094 O18  O18  O 0 1 N N N 26.049 0.703  12.256 3.182   12.290  -3.783 LEU 15 O    polymer 1 1 113 ? ? ? 
PRD_001094 C71  C71  C 0 1 N N N 26.873 3.169  14.352 0.895   9.667   -3.183 LEU 15 CB   polymer 1 1 114 ? ? ? 
PRD_001094 C72  C72  C 0 1 N N N 27.960 3.988  15.054 1.016   9.168   -4.624 LEU 15 CG   polymer 1 1 115 ? ? ? 
PRD_001094 C73  C73  C 0 1 N N N 27.626 5.472  15.030 0.957   7.640   -4.642 LEU 15 CD1  polymer 1 1 116 ? ? ? 
PRD_001094 C74  C74  C 0 1 N N N 28.160 3.509  16.486 -0.136  9.733   -5.458 LEU 15 CD2  polymer 1 1 117 ? ? ? 
PRD_001094 N23  N23  N 0 1 N N N 24.935 0.755  14.210 3.497   10.506  -2.494 LEU 16 N    polymer 1 1 118 ? ? ? 
PRD_001094 C75  C75  C 0 1 N N S 23.683 0.267  13.645 4.954   10.676  -2.497 LEU 16 CA   polymer 1 1 119 ? ? ? 
PRD_001094 C76  C76  C 0 1 N N N 22.890 1.436  13.062 5.613   9.326   -2.448 LEU 16 C    polymer 1 1 120 ? ? ? 
PRD_001094 O19  O19  O 0 1 N N N 23.045 2.573  13.498 5.020   8.363   -2.885 LEU 16 O    polymer 1 1 121 ? ? ? 
PRD_001094 C77  C77  C 0 1 N N N 22.841 -0.412 14.720 5.375   11.494  -1.275 LEU 16 CB   polymer 1 1 122 ? ? ? 
PRD_001094 C78  C78  C 0 1 N N N 23.552 -1.469 15.560 4.803   12.909  -1.386 LEU 16 CG   polymer 1 1 123 ? ? ? 
PRD_001094 C79  C79  C 0 1 N N N 22.567 -2.130 16.519 5.118   13.688  -0.107 LEU 16 CD1  polymer 1 1 124 ? ? ? 
PRD_001094 C80  C80  C 0 1 N N N 24.210 -2.495 14.668 5.431   13.620  -2.585 LEU 16 CD2  polymer 1 1 125 ? ? ? 
PRD_001094 N24  N24  N 0 1 N N N 22.050 1.144  12.075 6.854   9.157   -1.930 GLY 17 N    polymer 1 1 126 ? ? ? 
PRD_001094 C81  C81  C 0 1 N N N 21.169 2.138  11.495 7.392   7.794   -1.911 GLY 17 CA   polymer 1 1 127 ? ? ? 
PRD_001094 C82  C82  C 0 1 N N N 19.727 1.820  11.820 8.611   7.690   -1.024 GLY 17 C    polymer 1 1 128 ? ? ? 
PRD_001094 O20  O20  O 0 1 N N N 19.347 0.643  11.884 9.090   8.663   -0.481 GLY 17 O    polymer 1 1 129 ? ? ? 
PRD_001094 N25  N25  N 0 1 N N N 18.933 2.868  12.018 9.141   6.456   -0.865 ARG 18 N    polymer 1 1 130 ? ? ? 
PRD_001094 C83  C83  C 0 1 N N S 17.515 2.736  12.309 10.303  6.208   -0.006 ARG 18 CA   polymer 1 1 131 ? ? ? 
PRD_001094 C84  C84  C 0 1 N N N 16.821 3.953  11.732 10.340  4.732   0.279  ARG 18 C    polymer 1 1 132 ? ? ? 
PRD_001094 O21  O21  O 0 1 N N N 17.405 5.027  11.645 9.405   4.057   -0.096 ARG 18 O    polymer 1 1 133 ? ? ? 
PRD_001094 C85  C85  C 0 1 N N N 17.258 2.653  13.820 10.158  6.988   1.303  ARG 18 CB   polymer 1 1 134 ? ? ? 
PRD_001094 C86  C86  C 0 1 N N N 17.644 3.921  14.599 8.879   6.549   2.019  ARG 18 CG   polymer 1 1 135 ? ? ? 
PRD_001094 C87  C87  C 0 1 N N N 16.733 4.175  15.791 8.669   7.415   3.263  ARG 18 CD   polymer 1 1 136 ? ? ? 
PRD_001094 N26  N26  N 0 1 N N N 17.105 3.378  16.949 7.444   6.994   3.949  ARG 18 NE   polymer 1 1 137 ? ? ? 
PRD_001094 C88  C88  C 0 1 N N N 17.636 3.849  18.077 7.050   7.629   5.094  ARG 18 CZ   polymer 1 1 138 ? ? ? 
PRD_001094 N27  N27  N 0 1 N N N 17.877 5.141  18.252 7.779   8.629   5.586  ARG 18 NH1  polymer 1 1 139 ? ? ? 
PRD_001094 N28  N28  N 1 1 N N N 17.931 3.002  19.046 5.937   7.247   5.718  ARG 18 NH2  polymer 1 1 140 ? ? ? 
PRD_001094 N29  N29  N 0 1 N N N 15.577 3.796  11.319 11.343  4.114   0.921  CYS 19 N    polymer 1 1 141 ? ? ? 
PRD_001094 C89  C89  C 0 1 N N R 14.832 4.941  10.833 11.209  2.670   1.140  CYS 19 CA   polymer 1 1 142 ? ? ? 
PRD_001094 C90  C90  C 0 1 N N N 14.452 5.861  11.983 11.478  2.325   2.582  CYS 19 C    polymer 1 1 143 ? ? ? 
PRD_001094 O22  O22  O 0 1 N N N 14.192 5.418  13.110 12.360  2.888   3.195  CYS 19 O    polymer 1 1 144 ? ? ? 
PRD_001094 C91  C91  C 0 1 N N N 13.573 4.508  10.085 12.161  1.901   0.227  CYS 19 CB   polymer 1 1 145 ? ? ? 
PRD_001094 S4   S4   S 0 1 N N N 13.912 3.523  8.593  11.189  1.005   -1.004 CYS 19 SG   polymer 1 1 146 ? ? ? 
PRD_001094 N30  N30  N 0 1 N N N 14.448 7.144  11.663 10.724  1.380   3.180  ALA 20 N    polymer 1 1 147 ? ? ? 
PRD_001094 C92  C92  C 0 1 N N S 13.892 8.196  12.501 10.930  1.029   4.586  ALA 20 CA   polymer 1 1 148 ? ? ? 
PRD_001094 C93  C93  C 0 1 N N N 12.887 8.882  11.597 9.590   0.760   5.228  ALA 20 C    polymer 1 1 149 ? ? ? 
PRD_001094 O23  O23  O 0 1 N N N 13.212 9.857  10.915 8.573   1.144   4.690  ALA 20 O    polymer 1 1 150 ? ? ? 
PRD_001094 C94  C94  C 0 1 N N N 14.964 9.134  12.935 11.620  2.188   5.307  ALA 20 CB   polymer 1 1 151 ? ? ? 
PRD_001094 N31  N31  N 0 1 N N N 11.646 8.316  11.529 9.522   0.095   6.399  DPR 21 N    polymer 1 1 152 ? ? ? 
PRD_001094 C95  C95  C 0 1 N N R 10.729 8.720  10.469 8.305   -0.157  7.172  DPR 21 CA   polymer 1 1 153 ? ? ? 
PRD_001094 C96  C96  C 0 1 N N N 9.477  7.900  10.757 8.731   -0.440  8.623  DPR 21 CB   polymer 1 1 154 ? ? ? 
PRD_001094 C97  C97  C 0 1 N N N 9.988  6.681  11.453 10.250  -0.680  8.574  DPR 21 CG   polymer 1 1 155 ? ? ? 
PRD_001094 C98  C98  C 0 1 N N N 11.152 7.132  12.256 10.668  -0.487  7.110  DPR 21 CD   polymer 1 1 156 ? ? ? 
PRD_001094 C99  C99  C 0 1 N N N 11.313 8.360  9.107  7.567   -1.350  6.621  DPR 21 C    polymer 1 1 157 ? ? ? 
PRD_001094 O24  O24  O 0 1 N N N 11.661 7.208  8.855  8.067   -2.027  5.747  DPR 21 O    polymer 1 1 158 ? ? ? 
PRD_001094 N32  N32  N 0 1 N N N 11.429 9.357  8.242  6.348   -1.661  7.107  THR 22 N    polymer 1 1 159 ? ? ? 
PRD_001094 C100 C100 C 0 1 N N S 11.890 9.129  6.885  5.628   -2.832  6.602  THR 22 CA   polymer 1 1 160 ? ? ? 
PRD_001094 C101 C101 C 0 1 N N N 13.394 9.350  6.795  4.187   -2.765  7.036  THR 22 C    polymer 1 1 161 ? ? ? 
PRD_001094 O25  O25  O 0 1 N N N 13.970 9.290  5.706  3.825   -1.900  7.803  THR 22 O    polymer 1 1 162 ? ? ? 
PRD_001094 C102 C102 C 0 1 N N R 11.223 10.098 5.930  6.269   -4.104  7.160  THR 22 CB   polymer 1 1 163 ? ? ? 
PRD_001094 O26  O26  O 0 1 N N N 11.636 11.418 6.255  6.102   -4.139  8.579  THR 22 OG1  polymer 1 1 164 ? ? ? 
PRD_001094 C103 C103 C 0 1 N N N 9.692  9.980  6.026  7.761   -4.113  6.823  THR 22 CG2  polymer 1 1 165 ? ? ? 
PRD_001094 N33  N33  N 0 1 N N N 14.025 9.593  7.944  3.298   -3.671  6.568  U2X 23 N    polymer 1 1 166 ? ? ? 
PRD_001094 C104 C104 C 0 1 N N N 16.221 8.652  8.497  0.975   -3.717  5.823  U2X 23 C    polymer 1 1 167 ? ? ? 
PRD_001094 O27  O27  O 0 1 N N N 15.663 7.814  9.243  1.377   -3.469  4.705  U2X 23 O    polymer 1 1 168 ? ? ? 
PRD_001094 C105 C105 C 0 1 N N S 15.485 9.837  7.956  1.901   -3.586  7.003  U2X 23 CA   polymer 1 1 169 ? ? ? 
PRD_001094 C106 C106 C 0 1 N N N 15.797 10.987 8.828  1.664   -2.237  7.685  U2X 23 CB   polymer 1 1 170 ? ? ? 
PRD_001094 C107 C107 C 0 1 Y N N 15.192 12.344 8.472  1.598   -1.151  6.641  U2X 23 CG   polymer 1 1 171 ? ? ? 
PRD_001094 C108 C108 C 0 1 Y N N 15.364 12.858 7.190  0.371   -0.718  6.173  U2X 23 CD1  polymer 1 1 172 ? ? ? 
PRD_001094 C109 C109 C 0 1 Y N N 14.473 13.071 9.446  2.764   -0.586  6.158  U2X 23 CD2  polymer 1 1 173 ? ? ? 
PRD_001094 C110 C110 C 0 1 Y N N 14.825 14.157 6.858  0.308   0.276   5.216  U2X 23 CE1  polymer 1 1 174 ? ? ? 
PRD_001094 C111 C111 C 0 1 Y N N 13.919 14.377 9.103  2.706   0.409   5.202  U2X 23 CE2  polymer 1 1 175 ? ? ? 
PRD_001094 C112 C112 C 0 1 Y N N 14.100 14.885 7.827  1.477   0.841   4.726  U2X 23 CZ   polymer 1 1 176 ? ? ? 
PRD_001094 O28  O28  O 0 1 N N N 13.622 16.120 7.480  1.417   1.819   3.784  U2X 23 OH   polymer 1 1 177 ? ? ? 
PRD_001094 C113 C113 C 0 1 N N N 13.731 17.151 8.435  2.660   2.354   3.325  U2X 23 C7   polymer 1 1 178 ? ? ? 
PRD_001094 C114 C114 C 0 1 N N N 13.196 20.889 8.389  1.396   5.692   1.880  U2X 23 C1   polymer 1 1 179 ? ? ? 
PRD_001094 C115 C115 C 0 1 N N N 13.503 19.558 8.977  1.663   4.611   2.929  U2X 23 C2   polymer 1 1 180 ? ? ? 
PRD_001094 C116 C116 C 0 1 N N N 13.493 18.546 7.883  2.393   3.436   2.276  U2X 23 C3   polymer 1 1 181 ? ? ? 
PRD_001094 C117 C117 C 0 1 N N N 14.593 18.856 6.885  3.722   3.921   1.694  U2X 23 C4   polymer 1 1 182 ? ? ? 
PRD_001094 C118 C118 C 0 1 N N N 14.484 20.239 6.341  3.455   5.002   0.645  U2X 23 C5   polymer 1 1 183 ? ? ? 
PRD_001094 C119 C119 C 0 1 N N N 14.227 21.285 7.381  2.725   6.177   1.298  U2X 23 C6   polymer 1 1 184 ? ? ? 
PRD_001094 N34  N34  N 0 1 N N N 17.495 8.579  8.145  -0.301  -4.110  6.010  CYS 24 N    polymer 1 1 185 ? ? ? 
PRD_001094 C120 C120 C 0 1 N N R 18.387 7.554  8.669  -1.228  -4.169  4.878  CYS 24 CA   polymer 1 1 186 ? ? ? 
PRD_001094 C121 C121 C 0 1 N N N 19.062 8.088  9.926  -2.642  -4.226  5.395  CYS 24 C    polymer 1 1 187 ? ? ? 
PRD_001094 O29  O29  O 0 1 N N N 19.625 9.185  9.900  -2.962  -5.090  6.185  CYS 24 O    polymer 1 1 188 ? ? ? 
PRD_001094 C122 C122 C 0 1 N N N 19.461 7.234  7.626  -0.935  -5.406  4.037  CYS 24 CB   polymer 1 1 189 ? ? ? 
PRD_001094 S5   S5   S 0 1 N N N 20.771 6.190  8.254  -2.036  -5.430  2.596  CYS 24 SG   polymer 1 1 190 ? ? ? 
PRD_001094 N35  N35  N 0 1 N N N 19.003 7.324  11.011 -3.551  -3.323  4.984  ALA 25 N    polymer 1 1 191 ? ? ? 
PRD_001094 C123 C123 C 0 1 N N S 19.734 7.630  12.244 -4.930  -3.392  5.472  ALA 25 CA   polymer 1 1 192 ? ? ? 
PRD_001094 C124 C124 C 0 1 N N N 20.681 6.499  12.620 -5.669  -2.148  5.055  ALA 25 C    polymer 1 1 193 ? ? ? 
PRD_001094 O30  O30  O 0 1 N N N 20.275 5.340  12.697 -5.053  -1.187  4.646  ALA 25 O    polymer 1 1 194 ? ? ? 
PRD_001094 C125 C125 C 0 1 N N N 18.764 7.897  13.382 -4.926  -3.497  6.999  ALA 25 CB   polymer 1 1 195 ? ? ? 
PRD_001094 N36  N36  N 0 1 N N N 21.938 6.840  12.876 -7.013  -2.101  5.135  CYS 26 N    polymer 1 1 196 ? ? ? 
PRD_001094 C126 C126 C 0 1 N N R 22.929 5.856  13.338 -7.711  -0.872  4.745  CYS 26 CA   polymer 1 1 197 ? ? ? 
PRD_001094 C127 C127 C 0 1 N N N 22.896 5.726  14.869 -8.534  -0.371  5.904  CYS 26 C    polymer 1 1 198 ? ? ? 
PRD_001094 O31  O31  O 0 1 N N N 22.628 6.690  15.575 -8.837  -1.125  6.803  CYS 26 O    polymer 1 1 199 ? ? ? 
PRD_001094 C128 C128 C 0 1 N N N 24.332 6.248  12.840 -8.627  -1.171  3.566  CYS 26 CB   polymer 1 1 200 ? ? ? 
PRD_001094 S6   S6   S 0 1 N N N 24.507 6.304  11.016 -9.239  0.386   2.872  CYS 26 SG   polymer 1 1 201 ? ? ? 
PRD_001094 N37  N37  N 0 1 N N N 23.164 4.507  15.395 -8.933  0.916   5.940  VAL 27 N    polymer 1 1 202 ? ? ? 
PRD_001094 C129 C129 C 0 1 N N S 23.058 4.272  16.834 -9.733  1.403   7.066  VAL 27 CA   polymer 1 1 203 ? ? ? 
PRD_001094 C130 C130 C 0 1 N N N 24.380 3.830  17.447 -11.189 1.110   6.812  VAL 27 C    polymer 1 1 204 ? ? ? 
PRD_001094 O32  O32  O 0 1 N N N 25.001 2.880  16.987 -11.539 0.651   5.745  VAL 27 O    polymer 1 1 205 ? ? ? 
PRD_001094 C131 C131 C 0 1 N N N 21.988 3.221  17.133 -9.536  2.913   7.216  VAL 27 CB   polymer 1 1 206 ? ? ? 
PRD_001094 C132 C132 C 0 1 N N N 21.806 3.060  18.651 -8.081  3.203   7.589  VAL 27 CG1  polymer 1 1 207 ? ? ? 
PRD_001094 C133 C133 C 0 1 N N N 20.688 3.601  16.444 -9.871  3.605   5.893  VAL 27 CG2  polymer 1 1 208 ? ? ? 
PRD_001094 N38  N38  N 0 1 N N N 24.799 4.527  18.498 -12.104 1.357   7.771  NH2 28 N    polymer 1 1 209 ? ? ? 
PRD_001094 H1   H1   H 0 1 N N N 13.226 6.496  5.428  11.021  -3.337  -1.825 MPT 1  HA1  polymer 1 1 210 ? ? ? 
PRD_001094 H2   H2   H 0 1 N N N 12.885 5.178  6.599  12.658  -3.349  -2.525 MPT 1  HA2  polymer 1 1 211 ? ? ? 
PRD_001094 H3   H3   H 0 1 N N N 15.643 6.268  5.947  12.310  -1.120  -3.478 MPT 1  HB1  polymer 1 1 212 ? ? ? 
PRD_001094 H4   H4   H 0 1 N N N 14.649 6.754  7.361  10.619  -1.113  -2.925 MPT 1  HB2  polymer 1 1 213 ? ? ? 
PRD_001094 H5   H5   H 0 1 N N N 15.268 5.556  3.705  11.062  -5.462  -3.369 ASN 2  H    polymer 1 1 214 ? ? ? 
PRD_001094 H6   H6   H 0 1 N N N 14.758 2.829  2.904  9.753   -4.570  -5.854 ASN 2  HA   polymer 1 1 215 ? ? ? 
PRD_001094 H7   H7   H 0 1 N N N 17.154 4.666  2.431  12.094  -6.509  -5.679 ASN 2  HB2  polymer 1 1 216 ? ? ? 
PRD_001094 H8   H8   H 0 1 N N N 16.897 3.071  1.646  11.023  -6.395  -7.095 ASN 2  HB3  polymer 1 1 217 ? ? ? 
PRD_001094 H9   H9   H 0 0 N N N 13.938 4.344  -0.187 13.490  -5.744  -7.884 ASN 2  HD21 polymer 1 1 218 ? ? ? 
PRD_001094 H10  H10  H 0 0 N N N 14.279 3.064  0.928  13.760  -4.086  -7.916 ASN 2  HD22 polymer 1 1 219 ? ? ? 
PRD_001094 H11  H11  H 0 1 N N N 14.860 1.536  4.760  8.353   -6.363  -6.808 LEU 3  H    polymer 1 1 220 ? ? ? 
PRD_001094 H12  H12  H 0 1 N N N 16.712 1.964  6.862  7.593   -8.711  -6.475 LEU 3  HA   polymer 1 1 221 ? ? ? 
PRD_001094 H13  H13  H 0 1 N N N 14.606 0.776  7.176  7.338   -9.530  -4.218 LEU 3  HB2  polymer 1 1 222 ? ? ? 
PRD_001094 H14  H14  H 0 1 N N N 15.203 -0.575 6.155  8.957   -8.797  -4.322 LEU 3  HB3  polymer 1 1 223 ? ? ? 
PRD_001094 H15  H15  H 0 1 N N N 16.872 -1.157 7.792  7.783   -6.617  -3.499 LEU 3  HG   polymer 1 1 224 ? ? ? 
PRD_001094 H16  H16  H 0 0 N N N 17.043 -0.037 9.990  5.728   -8.764  -2.836 LEU 3  HD11 polymer 1 1 225 ? ? ? 
PRD_001094 H17  H17  H 0 0 N N N 17.464 1.078  8.647  5.795   -7.193  -2.003 LEU 3  HD12 polymer 1 1 226 ? ? ? 
PRD_001094 H18  H18  H 0 0 N N N 15.863 1.205  9.450  5.473   -7.260  -3.752 LEU 3  HD13 polymer 1 1 227 ? ? ? 
PRD_001094 H19  H19  H 0 0 N N N 15.402 -1.803 9.678  9.370   -7.960  -2.148 LEU 3  HD21 polymer 1 1 228 ? ? ? 
PRD_001094 H20  H20  H 0 0 N N N 14.152 -0.659 9.083  8.042   -7.335  -1.140 LEU 3  HD22 polymer 1 1 229 ? ? ? 
PRD_001094 H21  H21  H 0 0 N N N 14.621 -2.076 8.084  8.040   -9.038  -1.658 LEU 3  HD23 polymer 1 1 230 ? ? ? 
PRD_001094 H22  H22  H 0 1 N N N 16.919 -0.261 4.058  5.280   -9.168  -4.949 HIS 4  H    polymer 1 1 231 ? ? ? 
PRD_001094 H23  H23  H 0 1 N N N 19.187 -1.649 5.155  3.759   -6.671  -4.889 HIS 4  HA   polymer 1 1 232 ? ? ? 
PRD_001094 H24  H24  H 0 1 N N N 17.896 -2.665 3.361  3.128   -8.926  -6.843 HIS 4  HB2  polymer 1 1 233 ? ? ? 
PRD_001094 H25  H25  H 0 1 N N N 18.347 -1.327 2.249  2.030   -7.575  -6.471 HIS 4  HB3  polymer 1 1 234 ? ? ? 
PRD_001094 H26  H26  H 0 1 N N N 20.218 -1.894 0.765  5.147   -8.316  -8.394 HIS 4  HD1  polymer 1 1 235 ? ? ? 
PRD_001094 H27  H27  H 0 1 N N N 20.492 -3.928 4.396  2.825   -5.095  -7.280 HIS 4  HD2  polymer 1 1 236 ? ? ? 
PRD_001094 H28  H28  H 0 1 N N N 22.295 -3.334 0.604  5.947   -6.436  -9.830 HIS 4  HE1  polymer 1 1 237 ? ? ? 
PRD_001094 H29  H29  H 0 1 N N N 22.451 -4.559 2.815  4.506   -4.440  -9.137 HIS 4  HE2  polymer 1 1 238 ? ? ? 
PRD_001094 H30  H30  H 0 1 N N N 18.923 1.078  2.827  1.566   -7.021  -3.851 PHE 5  H    polymer 1 1 239 ? ? ? 
PRD_001094 H31  H31  H 0 1 N N N 21.774 1.321  2.526  0.658   -9.574  -3.057 PHE 5  HA   polymer 1 1 240 ? ? ? 
PRD_001094 H32  H32  H 0 1 N N N 19.469 3.249  2.088  2.817   -9.503  -1.741 PHE 5  HB2  polymer 1 1 241 ? ? ? 
PRD_001094 H33  H33  H 0 1 N N N 21.185 3.710  1.826  2.176   -8.090  -0.868 PHE 5  HB3  polymer 1 1 242 ? ? ? 
PRD_001094 H34  H34  H 0 1 N N N 21.589 0.557  0.900  1.897   -11.705 -1.383 PHE 5  HD1  polymer 1 1 243 ? ? ? 
PRD_001094 H35  H35  H 0 1 N N N 19.235 3.890  -0.358 0.259   -8.318  0.626  PHE 5  HD2  polymer 1 1 244 ? ? ? 
PRD_001094 H36  H36  H 0 1 N N N 21.486 -0.379 -1.365 0.655   -13.201 0.129  PHE 5  HE1  polymer 1 1 245 ? ? ? 
PRD_001094 H37  H37  H 0 1 N N N 19.132 2.954  -2.628 -0.982  -9.814  2.138  PHE 5  HE2  polymer 1 1 246 ? ? ? 
PRD_001094 H38  H38  H 0 1 N N N 20.260 0.818  -3.137 -0.787  -12.256 1.886  PHE 5  HZ   polymer 1 1 247 ? ? ? 
PRD_001094 H39  H39  H 0 1 N N N 19.378 2.595  4.841  -1.104  -9.300  -1.243 CYS 6  H    polymer 1 1 248 ? ? ? 
PRD_001094 H40  H40  H 0 1 N N N 21.204 4.333  6.191  -2.872  -8.148  -0.308 CYS 6  HA   polymer 1 1 249 ? ? ? 
PRD_001094 H41  H41  H 0 1 N N N 18.808 4.441  6.638  -1.007  -5.820  -0.891 CYS 6  HB2  polymer 1 1 250 ? ? ? 
PRD_001094 H42  H42  H 0 1 N N N 18.848 2.790  7.344  -2.618  -5.606  -0.164 CYS 6  HB3  polymer 1 1 251 ? ? ? 
PRD_001094 H43  H43  H 0 1 N N N 20.383 0.884  6.766  -4.750  -6.575  -1.164 GLN 7  H    polymer 1 1 252 ? ? ? 
PRD_001094 H44  H44  H 0 1 N N N 22.233 0.524  8.918  -4.708  -6.948  -4.108 GLN 7  HA   polymer 1 1 253 ? ? ? 
PRD_001094 H45  H45  H 0 1 N N N 21.024 -1.386 6.878  -6.876  -7.765  -2.128 GLN 7  HB2  polymer 1 1 254 ? ? ? 
PRD_001094 H46  H46  H 0 1 N N N 22.104 -1.918 8.211  -7.066  -7.790  -3.898 GLN 7  HB3  polymer 1 1 255 ? ? ? 
PRD_001094 H47  H47  H 0 1 N N N 20.543 -1.153 9.878  -5.149  -9.352  -4.080 GLN 7  HG2  polymer 1 1 256 ? ? ? 
PRD_001094 H48  H48  H 0 1 N N N 19.521 -0.357 8.633  -4.959  -9.327  -2.311 GLN 7  HG3  polymer 1 1 257 ? ? ? 
PRD_001094 H49  H49  H 0 0 N N N 18.170 -3.731 9.780  -5.407  -11.858 -3.121 GLN 7  HE21 polymer 1 1 258 ? ? ? 
PRD_001094 H50  H50  H 0 0 N N N 18.847 -2.403 10.662 -7.013  -12.319 -2.943 GLN 7  HE22 polymer 1 1 259 ? ? ? 
PRD_001094 H51  H51  H 0 1 N N N 22.491 0.156  5.399  -7.774  -6.196  -3.846 LEU 8  H    polymer 1 1 260 ? ? ? 
PRD_001094 H52  H52  H 0 1 N N N 25.122 -0.799 5.179  -7.152  -3.289  -3.839 LEU 8  HA   polymer 1 1 261 ? ? ? 
PRD_001094 H53  H53  H 0 1 N N N 23.410 -0.481 3.383  -9.006  -4.855  -5.691 LEU 8  HB2  polymer 1 1 262 ? ? ? 
PRD_001094 H54  H54  H 0 1 N N N 23.759 1.280  3.438  -8.786  -3.089  -5.707 LEU 8  HB3  polymer 1 1 263 ? ? ? 
PRD_001094 H55  H55  H 0 1 N N N 25.899 0.978  2.483  -6.562  -5.133  -6.140 LEU 8  HG   polymer 1 1 264 ? ? ? 
PRD_001094 H56  H56  H 0 0 N N N 26.815 -1.241 1.916  -6.651  -4.449  -8.490 LEU 8  HD11 polymer 1 1 265 ? ? ? 
PRD_001094 H57  H57  H 0 0 N N N 26.580 -1.050 3.686  -8.257  -5.033  -7.991 LEU 8  HD12 polymer 1 1 266 ? ? ? 
PRD_001094 H58  H58  H 0 0 N N N 25.415 -2.022 2.724  -7.950  -3.285  -8.133 LEU 8  HD13 polymer 1 1 267 ? ? ? 
PRD_001094 H59  H59  H 0 0 N N N 25.297 -0.088 0.317  -5.816  -2.993  -5.133 LEU 8  HD21 polymer 1 1 268 ? ? ? 
PRD_001094 H60  H60  H 0 0 N N N 23.847 -0.816 1.089  -5.253  -3.137  -6.815 LEU 8  HD22 polymer 1 1 269 ? ? ? 
PRD_001094 H61  H61  H 0 0 N N N 23.983 0.969  0.936  -6.643  -2.095  -6.428 LEU 8  HD23 polymer 1 1 270 ? ? ? 
PRD_001094 H62  H62  H 0 1 N N N 24.048 2.668  5.207  -9.307  -1.941  -3.633 ARG 9  H    polymer 1 1 271 ? ? ? 
PRD_001094 H63  H63  H 0 1 N N N 26.735 3.667  5.107  -11.710 -2.403  -2.770 ARG 9  HA   polymer 1 1 272 ? ? ? 
PRD_001094 H64  H64  H 0 1 N N N 24.148 4.975  6.002  -11.047 -4.482  -1.633 ARG 9  HB2  polymer 1 1 273 ? ? ? 
PRD_001094 H65  H65  H 0 1 N N N 25.716 5.830  5.814  -9.915  -3.579  -0.599 ARG 9  HB3  polymer 1 1 274 ? ? ? 
PRD_001094 H66  H66  H 0 1 N N N 25.704 5.575  3.477  -11.764 -2.321  0.398  ARG 9  HG2  polymer 1 1 275 ? ? ? 
PRD_001094 H67  H67  H 0 1 N N N 24.437 4.304  3.532  -12.925 -3.090  -0.711 ARG 9  HG3  polymer 1 1 276 ? ? ? 
PRD_001094 H68  H68  H 0 1 N N N 23.487 6.450  2.796  -12.380 -5.307  0.257  ARG 9  HD2  polymer 1 1 277 ? ? ? 
PRD_001094 H69  H69  H 0 1 N N N 22.813 5.963  4.388  -11.219 -4.538  1.366  ARG 9  HD3  polymer 1 1 278 ? ? ? 
PRD_001094 H70  H70  H 0 1 N N N 25.120 7.792  4.418  -13.727 -3.279  1.688  ARG 9  HE   polymer 1 1 279 ? ? ? 
PRD_001094 H71  H71  H 0 0 N N N 23.221 10.297 5.859  -12.167 -6.357  2.191  ARG 9  HH11 polymer 1 1 280 ? ? ? 
PRD_001094 H72  H72  H 0 0 N N N 24.813 9.781  5.410  -13.116 -6.812  3.500  ARG 9  HH12 polymer 1 1 281 ? ? ? 
PRD_001094 H73  H73  H 0 0 N N N 21.413 8.950  5.437  -15.038 -3.927  3.512  ARG 9  HH21 polymer 1 1 282 ? ? ? 
PRD_001094 H74  H74  H 0 0 N N N 21.635 7.414  4.668  -14.778 -5.406  4.265  ARG 9  HH22 polymer 1 1 283 ? ? ? 
PRD_001094 H75  H75  H 0 1 N N N 24.493 3.160  7.873  -12.472 -0.398  -1.820 CYS 10 H    polymer 1 1 284 ? ? ? 
PRD_001094 H76  H76  H 0 1 N N N 26.295 4.388  9.757  -12.212 1.488   -0.329 CYS 10 HA   polymer 1 1 285 ? ? ? 
PRD_001094 H77  H77  H 0 1 N N N 24.030 2.402  10.169 -9.248  0.789   -0.511 CYS 10 HB2  polymer 1 1 286 ? ? ? 
PRD_001094 H78  H78  H 0 1 N N N 24.910 3.259  11.480 -9.985  2.011   0.549  CYS 10 HB3  polymer 1 1 287 ? ? ? 
PRD_001094 H79  H79  H 0 1 N N N 25.927 1.099  8.499  -9.972  3.394   -0.846 LYS 11 H    polymer 1 1 288 ? ? ? 
PRD_001094 H80  H80  H 0 1 N N N 27.517 -0.255 10.453 -9.430  3.597   -3.622 LYS 11 HA   polymer 1 1 289 ? ? ? 
PRD_001094 H81  H81  H 0 1 N N N 26.137 -1.451 8.805  -10.989 5.377   -4.260 LYS 11 HB2  polymer 1 1 290 ? ? ? 
PRD_001094 H82  H82  H 0 1 N N N 27.170 -0.826 7.474  -11.914 3.961   -3.704 LYS 11 HB3  polymer 1 1 291 ? ? ? 
PRD_001094 H83  H83  H 0 1 N N N 29.007 -2.149 8.142  -12.224 4.980   -1.499 LYS 11 HG2  polymer 1 1 292 ? ? ? 
PRD_001094 H84  H84  H 0 1 N N N 28.257 -2.533 9.728  -11.192 6.356   -1.957 LYS 11 HG3  polymer 1 1 293 ? ? ? 
PRD_001094 H85  H85  H 0 1 N N N 26.568 -3.898 8.683  -12.795 6.962   -3.749 LYS 11 HD2  polymer 1 1 294 ? ? ? 
PRD_001094 H86  H86  H 0 1 N N N 27.064 -3.357 7.044  -13.827 5.587   -3.291 LYS 11 HD3  polymer 1 1 295 ? ? ? 
PRD_001094 H87  H87  H 0 1 N N N 27.892 -5.631 7.559  -14.108 6.551   -1.024 LYS 11 HE2  polymer 1 1 296 ? ? ? 
PRD_001094 H88  H88  H 0 1 N N N 29.233 -4.465 7.301  -13.075 7.927   -1.481 LYS 11 HE3  polymer 1 1 297 ? ? ? 
PRD_001094 H89  H89  H 0 1 N N N 29.633 -5.896 9.170  -14.653 8.458   -3.188 LYS 11 HZ1  polymer 1 1 298 ? ? ? 
PRD_001094 H90  H90  H 0 1 N N N 29.483 -4.352 9.680  -15.609 7.185   -2.765 LYS 11 HZ2  polymer 1 1 299 ? ? ? 
PRD_001094 H91  H91  H 0 1 N N N 28.263 -5.412 9.914  -15.393 8.437   -1.716 LYS 11 HZ3  polymer 1 1 300 ? ? ? 
PRD_001094 H92  H92  H 0 1 N N N 28.284 1.314  7.354  -8.752  6.148   -4.078 SER 12 H    polymer 1 1 301 ? ? ? 
PRD_001094 H93  H93  H 0 1 N N N 31.077 0.970  7.341  -8.388  8.039   -2.174 SER 12 HA   polymer 1 1 302 ? ? ? 
PRD_001094 H94  H94  H 0 1 N N N 29.775 1.849  5.440  -7.524  6.399   -0.600 SER 12 HB2  polymer 1 1 303 ? ? ? 
PRD_001094 H95  H95  H 0 1 N N N 29.442 3.354  6.362  -6.326  5.827   -1.787 SER 12 HB3  polymer 1 1 304 ? ? ? 
PRD_001094 H96  H96  H 0 1 N N N 31.976 3.197  6.491  -5.386  7.412   -0.267 SER 12 HG   polymer 1 1 305 ? ? ? 
PRD_001094 H97  H97  H 0 1 N N N 29.088 3.090  9.300  -5.857  9.042   -2.364 LEU 13 H    polymer 1 1 306 ? ? ? 
PRD_001094 H98  H98  H 0 1 N N N 31.429 4.664  10.194 -4.834  8.595   -5.072 LEU 13 HA   polymer 1 1 307 ? ? ? 
PRD_001094 H99  H99  H 0 1 N N N 29.182 5.678  9.783  -4.966  11.075  -5.556 LEU 13 HB2  polymer 1 1 308 ? ? ? 
PRD_001094 H100 H100 H 0 1 N N N 28.542 4.697  11.145 -6.550  10.267  -5.499 LEU 13 HB3  polymer 1 1 309 ? ? ? 
PRD_001094 H101 H101 H 0 1 N N N 29.929 5.931  12.715 -6.697  10.965  -3.052 LEU 13 HG   polymer 1 1 310 ? ? ? 
PRD_001094 H102 H102 H 0 0 N N N 31.164 7.950  12.007 -5.215  12.821  -2.344 LEU 13 HD11 polymer 1 1 311 ? ? ? 
PRD_001094 H103 H103 H 0 0 N N N 31.836 6.460  11.262 -4.270  11.361  -2.722 LEU 13 HD12 polymer 1 1 312 ? ? ? 
PRD_001094 H104 H104 H 0 0 N N N 30.804 7.564  10.290 -4.333  12.706  -3.886 LEU 13 HD13 polymer 1 1 313 ? ? ? 
PRD_001094 H105 H105 H 0 0 N N N 28.763 8.125  12.539 -7.885  12.176  -4.860 LEU 13 HD21 polymer 1 1 314 ? ? ? 
PRD_001094 H106 H106 H 0 0 N N N 28.293 7.730  10.851 -7.325  13.300  -3.599 LEU 13 HD22 polymer 1 1 315 ? ? ? 
PRD_001094 H107 H107 H 0 0 N N N 27.657 6.747  12.213 -6.440  13.178  -5.138 LEU 13 HD23 polymer 1 1 316 ? ? ? 
PRD_001094 H108 H108 H 0 1 N N N 30.171 1.663  10.814 -3.054  10.893  -5.124 GLY 14 H    polymer 1 1 317 ? ? ? 
PRD_001094 H109 H109 H 0 1 N N N 30.769 0.122  12.436 -1.800  11.443  -2.678 GLY 14 HA2  polymer 1 1 318 ? ? ? 
PRD_001094 H110 H110 H 0 1 N N N 31.626 1.429  13.321 -1.065  9.955   -3.318 GLY 14 HA3  polymer 1 1 319 ? ? ? 
PRD_001094 H111 H111 H 0 1 N N N 28.296 1.736  12.324 1.128   12.364  -4.877 LEU 15 H    polymer 1 1 320 ? ? ? 
PRD_001094 H112 H112 H 0 1 N N N 27.353 1.210  15.109 0.803   11.584  -2.212 LEU 15 HA   polymer 1 1 321 ? ? ? 
PRD_001094 H113 H113 H 0 1 N N N 26.693 3.624  13.367 1.601   9.128   -2.552 LEU 15 HB2  polymer 1 1 322 ? ? ? 
PRD_001094 H114 H114 H 0 1 N N N 25.958 3.235  14.959 -0.119  9.494   -2.823 LEU 15 HB3  polymer 1 1 323 ? ? ? 
PRD_001094 H115 H115 H 0 1 N N N 28.904 3.840  14.508 1.966   9.500   -5.045 LEU 15 HG   polymer 1 1 324 ? ? ? 
PRD_001094 H116 H116 H 0 0 N N N 28.421 6.036  15.540 0.007   7.308   -4.222 LEU 15 HD11 polymer 1 1 325 ? ? ? 
PRD_001094 H117 H117 H 0 0 N N N 27.546 5.813  13.987 1.043   7.284   -5.669 LEU 15 HD12 polymer 1 1 326 ? ? ? 
PRD_001094 H118 H118 H 0 0 N N N 26.669 5.641  15.546 1.778   7.237   -4.048 LEU 15 HD13 polymer 1 1 327 ? ? ? 
PRD_001094 H119 H119 H 0 0 N N N 28.944 4.111  16.968 0.129   10.728  -5.816 LEU 15 HD21 polymer 1 1 328 ? ? ? 
PRD_001094 H120 H120 H 0 0 N N N 27.218 3.618  17.044 -0.323  9.078   -6.309 LEU 15 HD22 polymer 1 1 329 ? ? ? 
PRD_001094 H121 H121 H 0 0 N N N 28.462 2.451  16.480 -1.033  9.795   -4.843 LEU 15 HD23 polymer 1 1 330 ? ? ? 
PRD_001094 H122 H122 H 0 1 N N N 24.997 0.907  15.196 3.101   9.768   -2.004 LEU 16 H    polymer 1 1 331 ? ? ? 
PRD_001094 H123 H123 H 0 1 N N N 23.892 -0.457 12.844 5.258   11.196  -3.405 LEU 16 HA   polymer 1 1 332 ? ? ? 
PRD_001094 H124 H124 H 0 1 N N N 22.474 0.369  15.402 4.995   11.019  -0.370 LEU 16 HB2  polymer 1 1 333 ? ? ? 
PRD_001094 H125 H125 H 0 1 N N N 21.987 -0.896 14.223 6.463   11.545  -1.229 LEU 16 HB3  polymer 1 1 334 ? ? ? 
PRD_001094 H126 H126 H 0 1 N N N 24.332 -0.971 16.154 3.723   12.854  -1.521 LEU 16 HG   polymer 1 1 335 ? ? ? 
PRD_001094 H127 H127 H 0 0 N N N 23.091 -2.889 17.118 6.198   13.743  0.028  LEU 16 HD11 polymer 1 1 336 ? ? ? 
PRD_001094 H128 H128 H 0 0 N N N 22.138 -1.368 17.187 4.710   14.696  -0.187 LEU 16 HD12 polymer 1 1 337 ? ? ? 
PRD_001094 H129 H129 H 0 0 N N N 21.761 -2.609 15.944 4.670   13.181  0.747  LEU 16 HD13 polymer 1 1 338 ? ? ? 
PRD_001094 H130 H130 H 0 0 N N N 24.717 -3.249 15.288 5.207   13.065  -3.496 LEU 16 HD21 polymer 1 1 339 ? ? ? 
PRD_001094 H131 H131 H 0 0 N N N 23.446 -2.985 14.047 5.024   14.628  -2.664 LEU 16 HD22 polymer 1 1 340 ? ? ? 
PRD_001094 H132 H132 H 0 0 N N N 24.946 -1.998 14.019 6.512   13.675  -2.450 LEU 16 HD23 polymer 1 1 341 ? ? ? 
PRD_001094 H133 H133 H 0 1 N N N 22.025 0.209  11.721 7.364   9.907   -1.586 GLY 17 H    polymer 1 1 342 ? ? ? 
PRD_001094 H134 H134 H 0 1 N N N 21.422 3.128  11.902 6.625   7.114   -1.542 GLY 17 HA2  polymer 1 1 343 ? ? ? 
PRD_001094 H135 H135 H 0 1 N N N 21.301 2.146  10.403 7.665   7.505   -2.926 GLY 17 HA3  polymer 1 1 344 ? ? ? 
PRD_001094 H136 H136 H 0 1 N N N 19.328 3.785  11.964 8.739   5.710   -1.336 ARG 18 H    polymer 1 1 345 ? ? ? 
PRD_001094 H137 H137 H 0 1 N N N 17.115 1.831  11.829 11.216  6.510   -0.520 ARG 18 HA   polymer 1 1 346 ? ? ? 
PRD_001094 H138 H138 H 0 1 N N N 16.186 2.466  13.977 11.019  6.788   1.941  ARG 18 HB2  polymer 1 1 347 ? ? ? 
PRD_001094 H139 H139 H 0 1 N N N 17.840 1.811  14.223 10.106  8.055   1.086  ARG 18 HB3  polymer 1 1 348 ? ? ? 
PRD_001094 H140 H140 H 0 1 N N N 18.677 3.811  14.962 8.029   6.665   1.347  ARG 18 HG2  polymer 1 1 349 ? ? ? 
PRD_001094 H141 H141 H 0 1 N N N 17.584 4.784  13.919 8.969   5.503   2.315  ARG 18 HG3  polymer 1 1 350 ? ? ? 
PRD_001094 H142 H142 H 0 1 N N N 16.792 5.240  16.061 9.520   7.299   3.934  ARG 18 HD2  polymer 1 1 351 ? ? ? 
PRD_001094 H143 H143 H 0 1 N N N 15.700 3.925  15.507 8.579   8.460   2.967  ARG 18 HD3  polymer 1 1 352 ? ? ? 
PRD_001094 H144 H144 H 0 1 N N N 16.949 2.392  16.894 6.913   6.266   3.591  ARG 18 HE   polymer 1 1 353 ? ? ? 
PRD_001094 H145 H145 H 0 0 N N N 18.277 5.463  19.110 8.590   8.908   5.132  ARG 18 HH11 polymer 1 1 354 ? ? ? 
PRD_001094 H146 H146 H 0 0 N N N 17.658 5.793  17.526 7.499   9.080   6.399  ARG 18 HH12 polymer 1 1 355 ? ? ? 
PRD_001094 H147 H147 H 0 0 N N N 18.331 3.338  19.899 5.406   6.519   5.360  ARG 18 HH21 polymer 1 1 356 ? ? ? 
PRD_001094 H148 H148 H 0 0 N N N 17.754 2.025  18.927 5.657   7.697   6.530  ARG 18 HH22 polymer 1 1 357 ? ? ? 
PRD_001094 H149 H149 H 0 1 N N N 15.151 2.892  11.341 12.123  4.602   1.228  CYS 19 H    polymer 1 1 358 ? ? ? 
PRD_001094 H150 H150 H 0 1 N N N 15.464 5.510  10.135 10.178  2.379   0.904  CYS 19 HA   polymer 1 1 359 ? ? ? 
PRD_001094 H151 H151 H 0 1 N N N 12.954 3.905  10.766 12.825  2.602   -0.279 CYS 19 HB2  polymer 1 1 360 ? ? ? 
PRD_001094 H152 H152 H 0 1 N N N 13.018 5.410  9.787  12.751  1.204   0.821  CYS 19 HB3  polymer 1 1 361 ? ? ? 
PRD_001094 H153 H153 H 0 1 N N N 14.853 7.409  10.788 10.034  0.926   2.671  ALA 20 H    polymer 1 1 362 ? ? ? 
PRD_001094 H154 H154 H 0 1 N N N 13.380 7.769  13.376 11.551  0.135   4.652  ALA 20 HA   polymer 1 1 363 ? ? ? 
PRD_001094 H155 H155 H 0 1 N N N 14.529 9.922  13.567 11.305  3.132   4.862  ALA 20 HB1  polymer 1 1 364 ? ? ? 
PRD_001094 H156 H156 H 0 1 N N N 15.724 8.582  13.509 11.346  2.175   6.362  ALA 20 HB2  polymer 1 1 365 ? ? ? 
PRD_001094 H157 H157 H 0 1 N N N 15.432 9.590  12.050 12.700  2.084   5.211  ALA 20 HB3  polymer 1 1 366 ? ? ? 
PRD_001094 H158 H158 H 0 1 N N N 10.505 9.796  10.519 7.663   0.721   7.141  DPR 21 HA   polymer 1 1 367 ? ? ? 
PRD_001094 H159 H159 H 0 1 N N N 8.786  8.458  11.405 8.505   0.418   9.255  DPR 21 HB2  polymer 1 1 368 ? ? ? 
PRD_001094 H160 H160 H 0 1 N N N 8.965  7.629  9.822  8.222   -1.329  8.998  DPR 21 HB3  polymer 1 1 369 ? ? ? 
PRD_001094 H161 H161 H 0 1 N N N 9.211  6.260  12.108 10.764  0.042   9.209  DPR 21 HG2  polymer 1 1 370 ? ? ? 
PRD_001094 H162 H162 H 0 1 N N N 10.299 5.923  10.719 10.480  -1.694  8.899  DPR 21 HG3  polymer 1 1 371 ? ? ? 
PRD_001094 H163 H163 H 0 1 N N N 11.924 6.350  12.300 10.928  -1.450  6.670  DPR 21 HD2  polymer 1 1 372 ? ? ? 
PRD_001094 H164 H164 H 0 1 N N N 10.843 7.400  13.277 11.521  0.189   7.055  DPR 21 HD3  polymer 1 1 373 ? ? ? 
PRD_001094 H165 H165 H 0 1 N N N 11.194 10.285 8.530  5.946   -1.107  7.794  THR 22 H    polymer 1 1 374 ? ? ? 
PRD_001094 H166 H166 H 0 1 N N N 11.658 8.099  6.576  5.679   -2.848  5.514  THR 22 HA   polymer 1 1 375 ? ? ? 
PRD_001094 H167 H167 H 0 1 N N N 11.528 9.849  4.903  5.791   -4.977  6.716  THR 22 HB   polymer 1 1 376 ? ? ? 
PRD_001094 H168 H168 H 0 1 N N N 11.223 12.035 5.662  5.178   -4.136  8.866  THR 22 HG1  polymer 1 1 377 ? ? ? 
PRD_001094 H169 H169 H 0 0 N N N 9.225  10.689 5.327  8.240   -3.240  7.267  THR 22 HG21 polymer 1 1 378 ? ? ? 
PRD_001094 H170 H170 H 0 0 N N N 9.386  8.955  5.767  8.218   -5.019  7.220  THR 22 HG22 polymer 1 1 379 ? ? ? 
PRD_001094 H171 H171 H 0 0 N N N 9.370  10.211 7.052  7.889   -4.086  5.740  THR 22 HG23 polymer 1 1 380 ? ? ? 
PRD_001094 H172 H172 H 0 1 N N N 13.510 9.611  8.801  3.581   -4.366  5.954  U2X 23 H2   polymer 1 1 381 ? ? ? 
PRD_001094 H173 H173 H 0 1 N N N 15.832 10.045 6.933  1.695   -4.386  7.713  U2X 23 HA   polymer 1 1 382 ? ? ? 
PRD_001094 H174 H174 H 0 1 N N N 15.453 10.732 9.841  0.725   -2.268  8.236  U2X 23 HB2  polymer 1 1 383 ? ? ? 
PRD_001094 H175 H175 H 0 1 N N N 16.890 11.107 8.831  2.483   -2.029  8.373  U2X 23 HB3  polymer 1 1 384 ? ? ? 
PRD_001094 H176 H176 H 0 0 N N N 15.899 12.287 6.445  -0.538  -1.158  6.555  U2X 23 HD11 polymer 1 1 385 ? ? ? 
PRD_001094 H177 H177 H 0 0 N N N 14.334 12.664 10.437 3.721   -0.923  6.529  U2X 23 HD21 polymer 1 1 386 ? ? ? 
PRD_001094 H178 H178 H 0 0 N N N 14.976 14.570 5.872  -0.650  0.614   4.850  U2X 23 HE11 polymer 1 1 387 ? ? ? 
PRD_001094 H179 H179 H 0 0 N N N 13.371 14.945 9.840  3.617   0.850   4.825  U2X 23 HE21 polymer 1 1 388 ? ? ? 
PRD_001094 H180 H180 H 0 1 N N N 12.992 16.964 9.228  3.201   2.789   4.165  U2X 23 H72  polymer 1 1 389 ? ? ? 
PRD_001094 H181 H181 H 0 1 N N N 14.744 17.118 8.862  3.257   1.557   2.882  U2X 23 H71  polymer 1 1 390 ? ? ? 
PRD_001094 H182 H182 H 0 1 N N N 12.212 20.846 7.899  0.779   5.279   1.082  U2X 23 H11  polymer 1 1 391 ? ? ? 
PRD_001094 H183 H183 H 0 1 N N N 13.173 21.640 9.193  0.876   6.529   2.345  U2X 23 H12  polymer 1 1 392 ? ? ? 
PRD_001094 H184 H184 H 0 1 N N N 12.743 19.300 9.729  2.280   5.023   3.727  U2X 23 H21  polymer 1 1 393 ? ? ? 
PRD_001094 H185 H185 H 0 1 N N N 14.495 19.582 9.452  0.716   4.265   3.343  U2X 23 H22  polymer 1 1 394 ? ? ? 
PRD_001094 H186 H186 H 0 1 N N N 12.521 18.570 7.369  1.776   3.023   1.477  U2X 23 H31  polymer 1 1 395 ? ? ? 
PRD_001094 H187 H187 H 0 1 N N N 15.567 18.748 7.385  4.339   4.333   2.492  U2X 23 H41  polymer 1 1 396 ? ? ? 
PRD_001094 H188 H188 H 0 1 N N N 14.527 18.141 6.052  4.242   3.083   1.229  U2X 23 H42  polymer 1 1 397 ? ? ? 
PRD_001094 H189 H189 H 0 1 N N N 15.426 20.484 5.829  4.402   5.348   0.230  U2X 23 H51  polymer 1 1 398 ? ? ? 
PRD_001094 H190 H190 H 0 1 N N N 13.657 20.261 5.616  2.839   4.589   -0.153 U2X 23 H52  polymer 1 1 399 ? ? ? 
PRD_001094 H191 H191 H 0 1 N N N 15.170 21.488 7.910  2.535   6.948   0.550  U2X 23 H61  polymer 1 1 400 ? ? ? 
PRD_001094 H192 H192 H 0 1 N N N 13.885 22.201 6.876  3.342   6.590   2.096  U2X 23 H62  polymer 1 1 401 ? ? ? 
PRD_001094 H193 H193 H 0 1 N N N 17.857 9.250  7.498  -0.606  -4.354  6.898  CYS 24 H    polymer 1 1 402 ? ? ? 
PRD_001094 H194 H194 H 0 1 N N N 17.825 6.640  8.911  -1.104  -3.278  4.262  CYS 24 HA   polymer 1 1 403 ? ? ? 
PRD_001094 H195 H195 H 0 1 N N N 18.982 6.722  6.778  0.102   -5.381  3.703  CYS 24 HB2  polymer 1 1 404 ? ? ? 
PRD_001094 H196 H196 H 0 1 N N N 19.904 8.180  7.280  -1.102  -6.301  4.637  CYS 24 HB3  polymer 1 1 405 ? ? ? 
PRD_001094 H197 H197 H 0 1 N N N 18.434 6.502  10.985 -3.292  -2.624  4.364  ALA 25 H    polymer 1 1 406 ? ? ? 
PRD_001094 H198 H198 H 0 1 N N N 20.333 8.539  12.085 -5.422  -4.268  5.048  ALA 25 HA   polymer 1 1 407 ? ? ? 
PRD_001094 H199 H199 H 0 1 N N N 19.327 8.125  14.299 -4.435  -2.621  7.422  ALA 25 HB1  polymer 1 1 408 ? ? ? 
PRD_001094 H200 H200 H 0 1 N N N 18.123 8.753  13.124 -5.953  -3.549  7.361  ALA 25 HB2  polymer 1 1 409 ? ? ? 
PRD_001094 H201 H201 H 0 1 N N N 18.139 7.007  13.547 -4.389  -4.396  7.300  ALA 25 HB3  polymer 1 1 410 ? ? ? 
PRD_001094 H202 H202 H 0 1 N N N 22.219 7.792  12.751 -7.514  -2.871  5.447  CYS 26 H    polymer 1 1 411 ? ? ? 
PRD_001094 H203 H203 H 0 1 N N N 22.680 4.874  12.909 -6.982  -0.113  4.461  CYS 26 HA   polymer 1 1 412 ? ? ? 
PRD_001094 H204 H204 H 0 1 N N N 24.571 7.245  13.238 -8.071  -1.718  2.804  CYS 26 HB2  polymer 1 1 413 ? ? ? 
PRD_001094 H205 H205 H 0 1 N N N 25.052 5.514  13.231 -9.469  -1.775  3.905  CYS 26 HB3  polymer 1 1 414 ? ? ? 
PRD_001094 H206 H206 H 0 1 N N N 23.438 3.758  14.791 -8.691  1.520   5.220  VAL 27 H    polymer 1 1 415 ? ? ? 
PRD_001094 H207 H207 H 0 1 N N N 22.755 5.210  17.323 -9.416  0.903   7.981  VAL 27 HA   polymer 1 1 416 ? ? ? 
PRD_001094 H208 H208 H 0 1 N N N 22.328 2.258  16.725 -10.194 3.289   7.999  VAL 27 HB   polymer 1 1 417 ? ? ? 
PRD_001094 H209 H209 H 0 0 N N N 21.034 2.302  18.850 -7.429  2.908   6.767  VAL 27 HG11 polymer 1 1 418 ? ? ? 
PRD_001094 H210 H210 H 0 0 N N N 22.757 2.742  19.103 -7.961  4.269   7.783  VAL 27 HG12 polymer 1 1 419 ? ? ? 
PRD_001094 H211 H211 H 0 0 N N N 21.496 4.021  19.087 -7.817  2.639   8.484  VAL 27 HG13 polymer 1 1 420 ? ? ? 
PRD_001094 H212 H212 H 0 0 N N N 19.922 2.843  16.662 -10.908 3.399   5.627  VAL 27 HG21 polymer 1 1 421 ? ? ? 
PRD_001094 H213 H213 H 0 0 N N N 20.350 4.580  16.814 -9.731  4.681   6.000  VAL 27 HG22 polymer 1 1 422 ? ? ? 
PRD_001094 H214 H214 H 0 0 N N N 20.851 3.656  15.358 -9.213  3.229   5.110  VAL 27 HG23 polymer 1 1 423 ? ? ? 
PRD_001094 H215 H215 H 0 1 N N N 25.657 4.283  18.950 -11.836 1.790   8.597  NH2 28 HN1  polymer 1 1 424 ? ? ? 
PRD_001094 H216 H216 H 0 1 N N N 24.256 5.295  18.837 -13.030 1.101   7.636  NH2 28 HN2  polymer 1 1 425 ? ? ? 
# 
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_001094 C1   C2   SING N N 1   
PRD_001094 C1   C3   SING N N 2   
PRD_001094 C1   H1   SING N N 3   
PRD_001094 C1   H2   SING N N 4   
PRD_001094 C2   O1   DOUB N N 5   
PRD_001094 C3   S1   SING N N 6   
PRD_001094 C3   H3   SING N N 7   
PRD_001094 C3   H4   SING N N 8   
PRD_001094 N1   C4   SING N N 9   
PRD_001094 N1   H5   SING N N 10  
PRD_001094 C4   C5   SING N N 11  
PRD_001094 C4   C6   SING N N 12  
PRD_001094 C4   H6   SING N N 13  
PRD_001094 C5   O2   DOUB N N 14  
PRD_001094 C6   C7   SING N N 15  
PRD_001094 C6   H7   SING N N 16  
PRD_001094 C6   H8   SING N N 17  
PRD_001094 C7   O3   DOUB N N 18  
PRD_001094 C7   N2   SING N N 19  
PRD_001094 N2   H9   SING N N 20  
PRD_001094 N2   H10  SING N N 21  
PRD_001094 N3   C8   SING N N 22  
PRD_001094 N3   H11  SING N N 23  
PRD_001094 C8   C9   SING N N 24  
PRD_001094 C8   C10  SING N N 25  
PRD_001094 C8   H12  SING N N 26  
PRD_001094 C9   O4   DOUB N N 27  
PRD_001094 C10  C11  SING N N 28  
PRD_001094 C10  H13  SING N N 29  
PRD_001094 C10  H14  SING N N 30  
PRD_001094 C11  C12  SING N N 31  
PRD_001094 C11  C13  SING N N 32  
PRD_001094 C11  H15  SING N N 33  
PRD_001094 C12  H16  SING N N 34  
PRD_001094 C12  H17  SING N N 35  
PRD_001094 C12  H18  SING N N 36  
PRD_001094 C13  H19  SING N N 37  
PRD_001094 C13  H20  SING N N 38  
PRD_001094 C13  H21  SING N N 39  
PRD_001094 N4   C14  SING N N 40  
PRD_001094 N4   H22  SING N N 41  
PRD_001094 C14  C15  SING N N 42  
PRD_001094 C14  C16  SING N N 43  
PRD_001094 C14  H23  SING N N 44  
PRD_001094 C15  O5   DOUB N N 45  
PRD_001094 C16  C17  SING N N 46  
PRD_001094 C16  H24  SING N N 47  
PRD_001094 C16  H25  SING N N 48  
PRD_001094 C17  N5   SING Y N 49  
PRD_001094 C17  C18  DOUB Y N 50  
PRD_001094 N5   C19  DOUB Y N 51  
PRD_001094 N5   H26  SING N N 52  
PRD_001094 C18  N6   SING Y N 53  
PRD_001094 C18  H27  SING N N 54  
PRD_001094 C19  N6   SING Y N 55  
PRD_001094 C19  H28  SING N N 56  
PRD_001094 N6   H29  SING N N 57  
PRD_001094 N7   C20  SING N N 58  
PRD_001094 N7   H30  SING N N 59  
PRD_001094 C20  C21  SING N N 60  
PRD_001094 C20  C22  SING N N 61  
PRD_001094 C20  H31  SING N N 62  
PRD_001094 C21  O6   DOUB N N 63  
PRD_001094 C22  C23  SING N N 64  
PRD_001094 C22  H32  SING N N 65  
PRD_001094 C22  H33  SING N N 66  
PRD_001094 C23  C24  DOUB Y N 67  
PRD_001094 C23  C25  SING Y N 68  
PRD_001094 C24  C26  SING Y N 69  
PRD_001094 C24  H34  SING N N 70  
PRD_001094 C25  C27  DOUB Y N 71  
PRD_001094 C25  H35  SING N N 72  
PRD_001094 C26  C28  DOUB Y N 73  
PRD_001094 C26  H36  SING N N 74  
PRD_001094 C27  C28  SING Y N 75  
PRD_001094 C27  H37  SING N N 76  
PRD_001094 C28  H38  SING N N 77  
PRD_001094 N8   C29  SING N N 78  
PRD_001094 N8   H39  SING N N 79  
PRD_001094 C29  C30  SING N N 80  
PRD_001094 C29  C31  SING N N 81  
PRD_001094 C29  H40  SING N N 82  
PRD_001094 C30  O7   DOUB N N 83  
PRD_001094 C31  S2   SING N N 84  
PRD_001094 C31  H41  SING N N 85  
PRD_001094 C31  H42  SING N N 86  
PRD_001094 N9   C32  SING N N 87  
PRD_001094 N9   H43  SING N N 88  
PRD_001094 C32  C33  SING N N 89  
PRD_001094 C32  C34  SING N N 90  
PRD_001094 C32  H44  SING N N 91  
PRD_001094 C33  O8   DOUB N N 92  
PRD_001094 C34  C35  SING N N 93  
PRD_001094 C34  H45  SING N N 94  
PRD_001094 C34  H46  SING N N 95  
PRD_001094 C35  C36  SING N N 96  
PRD_001094 C35  H47  SING N N 97  
PRD_001094 C35  H48  SING N N 98  
PRD_001094 C36  O9   DOUB N N 99  
PRD_001094 C36  N10  SING N N 100 
PRD_001094 N10  H49  SING N N 101 
PRD_001094 N10  H50  SING N N 102 
PRD_001094 N11  C37  SING N N 103 
PRD_001094 N11  H51  SING N N 104 
PRD_001094 C37  C38  SING N N 105 
PRD_001094 C37  C39  SING N N 106 
PRD_001094 C37  H52  SING N N 107 
PRD_001094 C38  O10  DOUB N N 108 
PRD_001094 C39  C40  SING N N 109 
PRD_001094 C39  H53  SING N N 110 
PRD_001094 C39  H54  SING N N 111 
PRD_001094 C40  C41  SING N N 112 
PRD_001094 C40  C42  SING N N 113 
PRD_001094 C40  H55  SING N N 114 
PRD_001094 C41  H56  SING N N 115 
PRD_001094 C41  H57  SING N N 116 
PRD_001094 C41  H58  SING N N 117 
PRD_001094 C42  H59  SING N N 118 
PRD_001094 C42  H60  SING N N 119 
PRD_001094 C42  H61  SING N N 120 
PRD_001094 N12  C43  SING N N 121 
PRD_001094 N12  H62  SING N N 122 
PRD_001094 C43  C44  SING N N 123 
PRD_001094 C43  C45  SING N N 124 
PRD_001094 C43  H63  SING N N 125 
PRD_001094 C44  O11  DOUB N N 126 
PRD_001094 C45  C46  SING N N 127 
PRD_001094 C45  H64  SING N N 128 
PRD_001094 C45  H65  SING N N 129 
PRD_001094 C46  C47  SING N N 130 
PRD_001094 C46  H66  SING N N 131 
PRD_001094 C46  H67  SING N N 132 
PRD_001094 C47  N13  SING N N 133 
PRD_001094 C47  H68  SING N N 134 
PRD_001094 C47  H69  SING N N 135 
PRD_001094 N13  C48  SING N N 136 
PRD_001094 N13  H70  SING N N 137 
PRD_001094 C48  N14  SING N N 138 
PRD_001094 C48  N15  DOUB N N 139 
PRD_001094 N14  H71  SING N N 140 
PRD_001094 N14  H72  SING N N 141 
PRD_001094 N15  H73  SING N N 142 
PRD_001094 N15  H74  SING N N 143 
PRD_001094 N16  C49  SING N N 144 
PRD_001094 N16  H75  SING N N 145 
PRD_001094 C49  C50  SING N N 146 
PRD_001094 C49  C51  SING N N 147 
PRD_001094 C49  H76  SING N N 148 
PRD_001094 C50  O12  DOUB N N 149 
PRD_001094 C51  S3   SING N N 150 
PRD_001094 C51  H77  SING N N 151 
PRD_001094 C51  H78  SING N N 152 
PRD_001094 N17  C52  SING N N 153 
PRD_001094 N17  H79  SING N N 154 
PRD_001094 C52  C53  SING N N 155 
PRD_001094 C52  C54  SING N N 156 
PRD_001094 C52  H80  SING N N 157 
PRD_001094 C53  O13  DOUB N N 158 
PRD_001094 C54  C55  SING N N 159 
PRD_001094 C54  H81  SING N N 160 
PRD_001094 C54  H82  SING N N 161 
PRD_001094 C55  C56  SING N N 162 
PRD_001094 C55  H83  SING N N 163 
PRD_001094 C55  H84  SING N N 164 
PRD_001094 C56  C57  SING N N 165 
PRD_001094 C56  H85  SING N N 166 
PRD_001094 C56  H86  SING N N 167 
PRD_001094 C57  N18  SING N N 168 
PRD_001094 C57  H87  SING N N 169 
PRD_001094 C57  H88  SING N N 170 
PRD_001094 N18  H89  SING N N 171 
PRD_001094 N18  H90  SING N N 172 
PRD_001094 N18  H91  SING N N 173 
PRD_001094 N19  C58  SING N N 174 
PRD_001094 N19  H92  SING N N 175 
PRD_001094 C58  C59  SING N N 176 
PRD_001094 C58  C60  SING N N 177 
PRD_001094 C58  H93  SING N N 178 
PRD_001094 C59  O14  DOUB N N 179 
PRD_001094 C60  O15  SING N N 180 
PRD_001094 C60  H94  SING N N 181 
PRD_001094 C60  H95  SING N N 182 
PRD_001094 O15  H96  SING N N 183 
PRD_001094 N20  C61  SING N N 184 
PRD_001094 N20  H97  SING N N 185 
PRD_001094 C61  C62  SING N N 186 
PRD_001094 C61  C63  SING N N 187 
PRD_001094 C61  H98  SING N N 188 
PRD_001094 C62  O16  DOUB N N 189 
PRD_001094 C63  C64  SING N N 190 
PRD_001094 C63  H99  SING N N 191 
PRD_001094 C63  H100 SING N N 192 
PRD_001094 C64  C65  SING N N 193 
PRD_001094 C64  C66  SING N N 194 
PRD_001094 C64  H101 SING N N 195 
PRD_001094 C65  H102 SING N N 196 
PRD_001094 C65  H103 SING N N 197 
PRD_001094 C65  H104 SING N N 198 
PRD_001094 C66  H105 SING N N 199 
PRD_001094 C66  H106 SING N N 200 
PRD_001094 C66  H107 SING N N 201 
PRD_001094 N21  C67  SING N N 202 
PRD_001094 N21  H108 SING N N 203 
PRD_001094 C67  C68  SING N N 204 
PRD_001094 C67  H109 SING N N 205 
PRD_001094 C67  H110 SING N N 206 
PRD_001094 C68  O17  DOUB N N 207 
PRD_001094 N22  C69  SING N N 208 
PRD_001094 N22  H111 SING N N 209 
PRD_001094 C69  C70  SING N N 210 
PRD_001094 C69  C71  SING N N 211 
PRD_001094 C69  H112 SING N N 212 
PRD_001094 C70  O18  DOUB N N 213 
PRD_001094 C71  C72  SING N N 214 
PRD_001094 C71  H113 SING N N 215 
PRD_001094 C71  H114 SING N N 216 
PRD_001094 C72  C73  SING N N 217 
PRD_001094 C72  C74  SING N N 218 
PRD_001094 C72  H115 SING N N 219 
PRD_001094 C73  H116 SING N N 220 
PRD_001094 C73  H117 SING N N 221 
PRD_001094 C73  H118 SING N N 222 
PRD_001094 C74  H119 SING N N 223 
PRD_001094 C74  H120 SING N N 224 
PRD_001094 C74  H121 SING N N 225 
PRD_001094 N23  C75  SING N N 226 
PRD_001094 N23  H122 SING N N 227 
PRD_001094 C75  C76  SING N N 228 
PRD_001094 C75  C77  SING N N 229 
PRD_001094 C75  H123 SING N N 230 
PRD_001094 C76  O19  DOUB N N 231 
PRD_001094 C77  C78  SING N N 232 
PRD_001094 C77  H124 SING N N 233 
PRD_001094 C77  H125 SING N N 234 
PRD_001094 C78  C79  SING N N 235 
PRD_001094 C78  C80  SING N N 236 
PRD_001094 C78  H126 SING N N 237 
PRD_001094 C79  H127 SING N N 238 
PRD_001094 C79  H128 SING N N 239 
PRD_001094 C79  H129 SING N N 240 
PRD_001094 C80  H130 SING N N 241 
PRD_001094 C80  H131 SING N N 242 
PRD_001094 C80  H132 SING N N 243 
PRD_001094 N24  C81  SING N N 244 
PRD_001094 N24  H133 SING N N 245 
PRD_001094 C81  C82  SING N N 246 
PRD_001094 C81  H134 SING N N 247 
PRD_001094 C81  H135 SING N N 248 
PRD_001094 C82  O20  DOUB N N 249 
PRD_001094 N25  C83  SING N N 250 
PRD_001094 N25  H136 SING N N 251 
PRD_001094 C83  C84  SING N N 252 
PRD_001094 C83  C85  SING N N 253 
PRD_001094 C83  H137 SING N N 254 
PRD_001094 C84  O21  DOUB N N 255 
PRD_001094 C85  C86  SING N N 256 
PRD_001094 C85  H138 SING N N 257 
PRD_001094 C85  H139 SING N N 258 
PRD_001094 C86  C87  SING N N 259 
PRD_001094 C86  H140 SING N N 260 
PRD_001094 C86  H141 SING N N 261 
PRD_001094 C87  N26  SING N N 262 
PRD_001094 C87  H142 SING N N 263 
PRD_001094 C87  H143 SING N N 264 
PRD_001094 N26  C88  SING N N 265 
PRD_001094 N26  H144 SING N N 266 
PRD_001094 C88  N27  SING N N 267 
PRD_001094 C88  N28  DOUB N N 268 
PRD_001094 N27  H145 SING N N 269 
PRD_001094 N27  H146 SING N N 270 
PRD_001094 N28  H147 SING N N 271 
PRD_001094 N28  H148 SING N N 272 
PRD_001094 N29  C89  SING N N 273 
PRD_001094 N29  H149 SING N N 274 
PRD_001094 C89  C90  SING N N 275 
PRD_001094 C89  C91  SING N N 276 
PRD_001094 C89  H150 SING N N 277 
PRD_001094 C90  O22  DOUB N N 278 
PRD_001094 C91  S4   SING N N 279 
PRD_001094 C91  H151 SING N N 280 
PRD_001094 C91  H152 SING N N 281 
PRD_001094 N30  C92  SING N N 282 
PRD_001094 N30  H153 SING N N 283 
PRD_001094 C92  C93  SING N N 284 
PRD_001094 C92  C94  SING N N 285 
PRD_001094 C92  H154 SING N N 286 
PRD_001094 C93  O23  DOUB N N 287 
PRD_001094 C94  H155 SING N N 288 
PRD_001094 C94  H156 SING N N 289 
PRD_001094 C94  H157 SING N N 290 
PRD_001094 N31  C95  SING N N 291 
PRD_001094 N31  C98  SING N N 292 
PRD_001094 C95  C96  SING N N 293 
PRD_001094 C95  C99  SING N N 294 
PRD_001094 C95  H158 SING N N 295 
PRD_001094 C96  C97  SING N N 296 
PRD_001094 C96  H159 SING N N 297 
PRD_001094 C96  H160 SING N N 298 
PRD_001094 C97  C98  SING N N 299 
PRD_001094 C97  H161 SING N N 300 
PRD_001094 C97  H162 SING N N 301 
PRD_001094 C98  H163 SING N N 302 
PRD_001094 C98  H164 SING N N 303 
PRD_001094 C99  O24  DOUB N N 304 
PRD_001094 N32  C100 SING N N 305 
PRD_001094 N32  H165 SING N N 306 
PRD_001094 C100 C101 SING N N 307 
PRD_001094 C100 C102 SING N N 308 
PRD_001094 C100 H166 SING N N 309 
PRD_001094 C101 O25  DOUB N N 310 
PRD_001094 C102 O26  SING N N 311 
PRD_001094 C102 C103 SING N N 312 
PRD_001094 C102 H167 SING N N 313 
PRD_001094 O26  H168 SING N N 314 
PRD_001094 C103 H169 SING N N 315 
PRD_001094 C103 H170 SING N N 316 
PRD_001094 C103 H171 SING N N 317 
PRD_001094 O27  C104 DOUB N N 318 
PRD_001094 C104 C105 SING N N 319 
PRD_001094 N33  C105 SING N N 320 
PRD_001094 C105 C106 SING N N 321 
PRD_001094 C106 C107 SING N N 322 
PRD_001094 C107 C108 DOUB Y N 323 
PRD_001094 C107 C109 SING Y N 324 
PRD_001094 C108 C110 SING Y N 325 
PRD_001094 C109 C111 DOUB Y N 326 
PRD_001094 C110 C112 DOUB Y N 327 
PRD_001094 C111 C112 SING Y N 328 
PRD_001094 C112 O28  SING N N 329 
PRD_001094 O28  C113 SING N N 330 
PRD_001094 C113 C116 SING N N 331 
PRD_001094 C116 C117 SING N N 332 
PRD_001094 C116 C115 SING N N 333 
PRD_001094 C117 C118 SING N N 334 
PRD_001094 C115 C114 SING N N 335 
PRD_001094 C118 C119 SING N N 336 
PRD_001094 C114 C119 SING N N 337 
PRD_001094 N33  H172 SING N N 338 
PRD_001094 C105 H173 SING N N 339 
PRD_001094 C106 H174 SING N N 340 
PRD_001094 C106 H175 SING N N 341 
PRD_001094 C108 H176 SING N N 342 
PRD_001094 C109 H177 SING N N 343 
PRD_001094 C110 H178 SING N N 344 
PRD_001094 C111 H179 SING N N 345 
PRD_001094 C113 H180 SING N N 346 
PRD_001094 C113 H181 SING N N 347 
PRD_001094 C114 H182 SING N N 348 
PRD_001094 C114 H183 SING N N 349 
PRD_001094 C115 H184 SING N N 350 
PRD_001094 C115 H185 SING N N 351 
PRD_001094 C116 H186 SING N N 352 
PRD_001094 C117 H187 SING N N 353 
PRD_001094 C117 H188 SING N N 354 
PRD_001094 C118 H189 SING N N 355 
PRD_001094 C118 H190 SING N N 356 
PRD_001094 C119 H191 SING N N 357 
PRD_001094 C119 H192 SING N N 358 
PRD_001094 N34  C120 SING N N 359 
PRD_001094 N34  H193 SING N N 360 
PRD_001094 C120 C121 SING N N 361 
PRD_001094 C120 C122 SING N N 362 
PRD_001094 C120 H194 SING N N 363 
PRD_001094 C121 O29  DOUB N N 364 
PRD_001094 C122 S5   SING N N 365 
PRD_001094 C122 H195 SING N N 366 
PRD_001094 C122 H196 SING N N 367 
PRD_001094 N35  C123 SING N N 368 
PRD_001094 N35  H197 SING N N 369 
PRD_001094 C123 C124 SING N N 370 
PRD_001094 C123 C125 SING N N 371 
PRD_001094 C123 H198 SING N N 372 
PRD_001094 C124 O30  DOUB N N 373 
PRD_001094 C125 H199 SING N N 374 
PRD_001094 C125 H200 SING N N 375 
PRD_001094 C125 H201 SING N N 376 
PRD_001094 N36  C126 SING N N 377 
PRD_001094 N36  H202 SING N N 378 
PRD_001094 C126 C127 SING N N 379 
PRD_001094 C126 C128 SING N N 380 
PRD_001094 C126 H203 SING N N 381 
PRD_001094 C127 O31  DOUB N N 382 
PRD_001094 C128 S6   SING N N 383 
PRD_001094 C128 H204 SING N N 384 
PRD_001094 C128 H205 SING N N 385 
PRD_001094 N37  C129 SING N N 386 
PRD_001094 N37  H206 SING N N 387 
PRD_001094 C129 C130 SING N N 388 
PRD_001094 C129 C131 SING N N 389 
PRD_001094 C129 H207 SING N N 390 
PRD_001094 C130 O32  DOUB N N 391 
PRD_001094 C131 C132 SING N N 392 
PRD_001094 C131 C133 SING N N 393 
PRD_001094 C131 H208 SING N N 394 
PRD_001094 C132 H209 SING N N 395 
PRD_001094 C132 H210 SING N N 396 
PRD_001094 C132 H211 SING N N 397 
PRD_001094 C133 H212 SING N N 398 
PRD_001094 C133 H213 SING N N 399 
PRD_001094 C133 H214 SING N N 400 
PRD_001094 N38  H215 SING N N 401 
PRD_001094 N38  H216 SING N N 402 
PRD_001094 C2   N1   SING N N 403 
PRD_001094 S1   S4   SING N N 404 
PRD_001094 C5   N3   SING N N 405 
PRD_001094 C9   N4   SING N N 406 
PRD_001094 C15  N7   SING N N 407 
PRD_001094 C21  N8   SING N N 408 
PRD_001094 C30  N9   SING N N 409 
PRD_001094 S2   S5   SING N N 410 
PRD_001094 C33  N11  SING N N 411 
PRD_001094 C38  N12  SING N N 412 
PRD_001094 C44  N16  SING N N 413 
PRD_001094 C50  N17  SING N N 414 
PRD_001094 S3   S6   SING N N 415 
PRD_001094 C53  N19  SING N N 416 
PRD_001094 C59  N20  SING N N 417 
PRD_001094 C62  N21  SING N N 418 
PRD_001094 C68  N22  SING N N 419 
PRD_001094 C70  N23  SING N N 420 
PRD_001094 C76  N24  SING N N 421 
PRD_001094 C82  N25  SING N N 422 
PRD_001094 C84  N29  SING N N 423 
PRD_001094 C90  N30  SING N N 424 
PRD_001094 C93  N31  SING N N 425 
PRD_001094 C99  N32  SING N N 426 
PRD_001094 C101 N33  SING N N 427 
PRD_001094 C104 N34  SING N N 428 
PRD_001094 C121 N35  SING N N 429 
PRD_001094 C124 N36  SING N N 430 
PRD_001094 C127 N37  SING N N 431 
PRD_001094 C130 N38  SING N N 432 
# 
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_001094 InChI            InChI                1.03  
;InChI=1S/C133H212N38O32S6/c1-67(2)47-85-110(181)145-57-104(177)150-81(32-24-43-143-132(138)139)112(183)165-95-61-205-204-46-41-103(176)151-93(55-102(136)175)122(193)159-89(51-71(9)10)118(189)161-92(54-79-56-142-66-147-79)121(192)160-90(52-76-27-18-16-19-28-76)119(190)168-98-64-208-206-62-96(167-120(191)91(53-77-35-37-80(38-36-77)203-60-78-29-20-17-21-30-78)162-130(201)107(75(15)173)170-129(200)100-34-26-45-171(100)131(202)74(14)149-125(95)196)124(195)148-73(13)109(180)164-99(128(199)169-106(72(11)12)108(137)179)65-209-207-63-97(166-114(185)83(33-25-44-144-133(140)141)153-117(188)88(50-70(7)8)158-115(186)84(155-127(98)198)39-40-101(135)174)126(197)154-82(31-22-23-42-134)113(184)163-94(59-172)123(194)157-86(48-68(3)4)111(182)146-58-105(178)152-87(49-69(5)6)116(187)156-85/h16,18-19,27-28,35-38,56,66-75,78,81-100,106-107,172-173H,17,20-26,29-34,39-55,57-65,134H2,1-15H3,(H2,135,174)(H2,136,175)(H2,137,179)(H,142,147)(H,145,181)(H,146,182)(H,148,195)(H,149,196)(H,150,177)(H,151,176)(H,152,178)(H,153,188)(H,154,197)(H,155,198)(H,156,187)(H,157,194)(H,158,186)(H,159,193)(H,160,192)(H,161,189)(H,162,201)(H,163,184)(H,164,180)(H,165,183)(H,166,185)(H,167,191)(H,168,190)(H,169,199)(H,170,200)(H4,138,139,143)(H4,140,141,144)/p+4/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
;
PRD_001094 InChIKey         InChI                1.03  ZVTLAYDSFBBRPP-FUSAOVSLSA-R 
PRD_001094 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N6CCC[C@@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc7ccc(OCC8CCCCC8)cc7)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O" 
PRD_001094 SMILES           CACTVS               3.370 "CC(C)C[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](C)NC(=O)[CH]3CSSC[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c[nH+]5)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)CCSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CNC1=O)C(=O)N[CH](C)C(=O)N6CCC[CH]6C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc7ccc(OCC8CCCCC8)cc7)C(=O)N3)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[CH](C(C)C)C(N)=O" 
PRD_001094 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]4CCCN4C(=O)[C@@H](NC3=O)C)[C@@H](C)O)Cc5ccc(cc5)OCC6CCCCC6)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)N[C@@H](C(C)C)C(=O)N" 
PRD_001094 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC3=O)C)C(C)O)Cc5ccc(cc5)OCC6CCCCC6)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)NC(C(C)C)C(=O)N" 
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