data_PRDCC_000196
# 
_chem_comp.id                                    PRD_000196 
_chem_comp.name                                  "EPILANCIN 15X" 
_chem_comp.formula                               "C145 H241 N41 O33 S3" 
_chem_comp.formula_weight                        3182.915 
_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_000196 C1   C1   C 0 1 N N N 29.639  -9.816  -5.859 22.513  7.139   10.052  2OP 1  C    polymer 1 1 1   ? ? ? 
PRD_000196 O1   O1   O 0 1 N N N 29.511  -8.819  -5.147 23.187  6.673   10.946  2OP 1  O    polymer 1 1 2   ? ? ? 
PRD_000196 C2   C2   C 0 1 N N N 31.642  -10.478 -7.196 23.090  8.975   8.490   2OP 1  CB   polymer 1 1 3   ? ? ? 
PRD_000196 O2   O2   O 0 1 N N N 30.564  -8.342  -7.518 23.198  9.281   10.884  2OP 1  OHN  polymer 1 1 4   ? ? ? 
PRD_000196 C3   C3   C 0 1 N N S 30.327  -9.720  -7.212 22.466  8.631   9.843   2OP 1  CA   polymer 1 1 5   ? ? ? 
PRD_000196 N1   N1   N 0 1 N N N 29.196  -11.011 -5.519 21.809  6.323   9.243   ALA 2  N    polymer 1 1 6   ? ? ? 
PRD_000196 C4   C4   C 0 1 N N S 28.561  -11.260 -4.238 21.859  4.872   9.443   ALA 2  CA   polymer 1 1 7   ? ? ? 
PRD_000196 C5   C5   C 0 1 N N N 29.409  -12.209 -3.412 21.544  4.175   8.144   ALA 2  C    polymer 1 1 8   ? ? ? 
PRD_000196 O3   O3   O 0 1 N N N 29.897  -13.222 -3.913 21.302  4.826   7.150   ALA 2  O    polymer 1 1 9   ? ? ? 
PRD_000196 C6   C6   C 0 1 N N N 27.167  -11.831 -4.446 20.831  4.467   10.501  ALA 2  CB   polymer 1 1 10  ? ? ? 
PRD_000196 N2   N2   N 0 1 N N N 29.588  -11.877 -2.137 21.532  2.829   8.088   DHA 3  N    polymer 1 1 11  ? ? ? 
PRD_000196 C7   C7   C 0 1 N N N 30.372  -12.662 -1.342 21.139  2.181   6.909   DHA 3  CA   polymer 1 1 12  ? ? ? 
PRD_000196 C8   C8   C 0 1 N N N 31.647  -12.314 -1.123 20.106  1.334   6.925   DHA 3  CB   polymer 1 1 13  ? ? ? 
PRD_000196 C9   C9   C 0 1 N N N 29.819  -13.933 -0.715 21.867  2.433   5.651   DHA 3  C    polymer 1 1 14  ? ? ? 
PRD_000196 O4   O4   O 0 1 N N N 29.309  -14.817 -1.411 22.807  3.203   5.636   DHA 3  O    polymer 1 1 15  ? ? ? 
PRD_000196 N3   N3   N 0 1 N N N 29.899  -14.015 0.600  21.489  1.809   4.517   ILE 4  N    polymer 1 1 16  ? ? ? 
PRD_000196 C10  C10  C 0 1 N N S 29.492  -15.213 1.310  22.140  2.140   3.247   ILE 4  CA   polymer 1 1 17  ? ? ? 
PRD_000196 C11  C11  C 0 1 N N N 28.170  -14.994 2.036  21.128  2.075   2.132   ILE 4  C    polymer 1 1 18  ? ? ? 
PRD_000196 O5   O5   O 0 1 N N N 28.139  -14.421 3.122  19.982  1.761   2.371   ILE 4  O    polymer 1 1 19  ? ? ? 
PRD_000196 C12  C12  C 0 1 N N S 30.569  -15.643 2.325  23.265  1.140   2.975   ILE 4  CB   polymer 1 1 20  ? ? ? 
PRD_000196 C13  C13  C 0 1 N N N 31.931  -15.758 1.637  22.708  -0.284  3.039   ILE 4  CG1  polymer 1 1 21  ? ? ? 
PRD_000196 C14  C14  C 0 1 N N N 30.187  -16.965 2.984  24.362  1.306   4.028   ILE 4  CG2  polymer 1 1 22  ? ? ? 
PRD_000196 C15  C15  C 0 1 N N N 33.076  -16.018 2.589  21.715  -0.495  1.894   ILE 4  CD1  polymer 1 1 23  ? ? ? 
PRD_000196 N4   N4   N 0 1 N N N 27.085  -15.440 1.402  21.498  2.366   0.869   VAL 5  N    polymer 1 1 24  ? ? ? 
PRD_000196 C16  C16  C 0 1 N N S 25.744  -15.382 1.985  20.492  2.417   -0.195  VAL 5  CA   polymer 1 1 25  ? ? ? 
PRD_000196 C17  C17  C 0 1 N N N 25.247  -13.940 2.164  21.152  2.145   -1.523  VAL 5  C    polymer 1 1 26  ? ? ? 
PRD_000196 O6   O6   O 0 1 N N N 25.806  -13.150 2.927  22.362  2.132   -1.607  VAL 5  O    polymer 1 1 27  ? ? ? 
PRD_000196 C18  C18  C 0 1 N N N 25.684  -16.119 3.352  19.847  3.804   -0.220  VAL 5  CB   polymer 1 1 28  ? ? ? 
PRD_000196 C19  C19  C 0 1 N N N 24.271  -16.119 3.906  19.096  4.041   1.092   VAL 5  CG1  polymer 1 1 29  ? ? ? 
PRD_000196 C20  C20  C 0 1 N N N 26.192  -17.547 3.213  20.932  4.869   -0.387  VAL 5  CG2  polymer 1 1 30  ? ? ? 
PRD_000196 N5   N5   N 0 1 N N N 24.177  -13.605 1.450  20.397  1.918   -2.616  LYS 6  N    polymer 1 1 31  ? ? ? 
PRD_000196 C21  C21  C 0 1 N N S 23.553  -12.294 1.573  21.035  1.753   -3.924  LYS 6  CA   polymer 1 1 32  ? ? ? 
PRD_000196 C22  C22  C 0 1 N N N 22.449  -12.336 2.621  20.055  2.121   -5.010  LYS 6  C    polymer 1 1 33  ? ? ? 
PRD_000196 O7   O7   O 0 1 N N N 21.647  -11.406 2.743  18.935  2.484   -4.719  LYS 6  O    polymer 1 1 34  ? ? ? 
PRD_000196 C23  C23  C 0 1 N N N 22.980  -11.820 0.238  21.469  0.297   -4.101  LYS 6  CB   polymer 1 1 35  ? ? ? 
PRD_000196 C24  C24  C 0 1 N N N 24.037  -11.382 -0.759 22.555  -0.039  -3.077  LYS 6  CG   polymer 1 1 36  ? ? ? 
PRD_000196 C25  C25  C 0 1 N N N 23.402  -10.750 -1.988 22.989  -1.496  -3.253  LYS 6  CD   polymer 1 1 37  ? ? ? 
PRD_000196 C26  C26  C 0 1 N N N 24.448  -10.162 -2.918 24.075  -1.832  -2.229  LYS 6  CE   polymer 1 1 38  ? ? ? 
PRD_000196 N6   N6   N 1 1 N N N 25.241  -9.092  -2.257 24.492  -3.230  -2.399  LYS 6  NZ   polymer 1 1 39  ? ? ? 
PRD_000196 N7   N7   N 0 1 N N N 22.423  -13.425 3.377  20.424  2.045   -6.304  DBU 7  N    polymer 1 1 40  ? ? ? 
PRD_000196 C27  C27  C 0 1 N N N 21.488  -13.549 4.366  19.484  2.280   -7.315  DBU 7  CA   polymer 1 1 41  ? ? ? 
PRD_000196 C28  C28  C 0 1 N N N 21.815  -13.283 5.648  19.685  3.259   -8.201  DBU 7  CB   polymer 1 1 42  ? ? ? 
PRD_000196 C29  C29  C 0 1 N N N 23.215  -12.847 5.967  20.979  4.031   -8.188  DBU 7  CG   polymer 1 1 43  ? ? ? 
PRD_000196 C30  C30  C 0 1 N N N 20.074  -13.998 4.040  18.270  1.446   -7.402  DBU 7  C    polymer 1 1 44  ? ? ? 
PRD_000196 O8   O8   O 0 1 N N N 19.687  -15.136 4.326  18.086  0.554   -6.596  DBU 7  O    polymer 1 1 45  ? ? ? 
PRD_000196 N8   N8   N 0 1 N N N 19.319  -13.112 3.401  17.365  1.672   -8.375  DBU 8  N    polymer 1 1 46  ? ? ? 
PRD_000196 C31  C31  C 0 1 N N N 18.013  -13.404 3.142  16.163  0.955   -8.392  DBU 8  CA   polymer 1 1 47  ? ? ? 
PRD_000196 C32  C32  C 0 1 N N N 17.612  -13.680 1.891  15.848  0.205   -9.452  DBU 8  CB   polymer 1 1 48  ? ? ? 
PRD_000196 C33  C33  C 0 1 N N N 18.623  -13.664 0.782  16.725  0.226   -10.677 DBU 8  CG   polymer 1 1 49  ? ? ? 
PRD_000196 C34  C34  C 0 1 N N N 17.010  -13.410 4.282  15.243  1.027   -7.240  DBU 8  C    polymer 1 1 50  ? ? ? 
PRD_000196 O9   O9   O 0 1 N N N 16.768  -14.450 4.901  15.530  1.710   -6.276  DBU 8  O    polymer 1 1 51  ? ? ? 
PRD_000196 N9   N9   N 0 1 N N N 16.459  -12.240 4.570  14.086  0.337   -7.257  ILE 9  N    polymer 1 1 52  ? ? ? 
PRD_000196 C35  C35  C 0 1 N N S 15.534  -12.075 5.687  13.229  0.315   -6.069  ILE 9  CA   polymer 1 1 53  ? ? ? 
PRD_000196 C36  C36  C 0 1 N N N 14.373  -13.054 5.569  12.595  -1.045  -5.932  ILE 9  C    polymer 1 1 54  ? ? ? 
PRD_000196 O10  O10  O 0 1 N N N 13.612  -13.015 4.605  12.839  -1.912  -6.745  ILE 9  O    polymer 1 1 55  ? ? ? 
PRD_000196 C37  C37  C 0 1 N N S 14.988  -10.634 5.756  12.135  1.376   -6.210  ILE 9  CB   polymer 1 1 56  ? ? ? 
PRD_000196 C38  C38  C 0 1 N N N 16.146  -9.639  5.883  11.406  1.184   -7.542  ILE 9  CG1  polymer 1 1 57  ? ? ? 
PRD_000196 C39  C39  C 0 1 N N N 14.020  -10.477 6.918  12.767  2.769   -6.171  ILE 9  CG2  polymer 1 1 58  ? ? ? 
PRD_000196 C40  C40  C 0 1 N N N 15.714  -8.187  5.871  10.599  -0.116  -7.499  ILE 9  CD1  polymer 1 1 59  ? ? ? 
PRD_000196 N10  N10  N 0 1 N N N 14.250  -13.932 6.554  11.757  -1.298  -4.907  LYS 10 N    polymer 1 1 60  ? ? ? 
PRD_000196 C41  C41  C 0 1 N N S 13.196  -14.931 6.558  11.064  -2.586  -4.829  LYS 10 CA   polymer 1 1 61  ? ? ? 
PRD_000196 C42  C42  C 0 1 N N N 11.898  -14.306 7.052  9.797   -2.427  -4.028  LYS 10 C    polymer 1 1 62  ? ? ? 
PRD_000196 O11  O11  O 0 1 N N N 11.923  -13.303 7.768  9.503   -1.344  -3.568  LYS 10 O    polymer 1 1 63  ? ? ? 
PRD_000196 C43  C43  C 0 1 N N N 13.590  -16.123 7.434  11.972  -3.613  -4.149  LYS 10 CB   polymer 1 1 64  ? ? ? 
PRD_000196 C44  C44  C 0 1 N N N 14.903  -16.769 7.013  13.200  -3.868  -5.025  LYS 10 CG   polymer 1 1 65  ? ? ? 
PRD_000196 C45  C45  C 0 1 N N N 15.221  -17.994 7.856  14.108  -4.894  -4.345  LYS 10 CD   polymer 1 1 66  ? ? ? 
PRD_000196 C46  C46  C 0 1 N N N 16.574  -18.588 7.481  15.336  -5.149  -5.220  LYS 10 CE   polymer 1 1 67  ? ? ? 
PRD_000196 N11  N11  N 1 1 N N N 16.644  -18.991 6.055  16.208  -6.135  -4.568  LYS 10 NZ   polymer 1 1 68  ? ? ? 
PRD_000196 N12  N12  N 0 1 N N N 10.776  -14.905 6.649  8.992   -3.488  -3.823  ALA 11 N    polymer 1 1 69  ? ? ? 
PRD_000196 C47  C47  C 0 1 N N S 9.442   -14.398 6.975  7.761   -3.333  -3.044  ALA 11 CA   polymer 1 1 70  ? ? ? 
PRD_000196 C48  C48  C 0 1 N N N 9.163   -13.070 6.265  7.376   -4.661  -2.444  ALA 11 C    polymer 1 1 71  ? ? ? 
PRD_000196 O12  O12  O 0 1 N N N 10.051  -12.476 5.651  8.063   -5.640  -2.646  ALA 11 O    polymer 1 1 72  ? ? ? 
PRD_000196 C49  C49  C 0 1 N N N 9.259   -14.256 8.478  6.637   -2.843  -3.960  ALA 11 CB   polymer 1 1 73  ? ? ? 
PRD_000196 N13  N13  N 0 1 N N N 7.920   -12.624 6.335  6.269   -4.760  -1.682  DAL 12 N    polymer 1 1 74  ? ? ? 
PRD_000196 C50  C50  C 0 1 N N R 7.526   -11.368 5.718  5.895   -6.050  -1.097  DAL 12 CA   polymer 1 1 75  ? ? ? 
PRD_000196 C51  C51  C 0 1 N N N 6.281   -10.817 6.406  4.387   -6.075  -0.838  DAL 12 CB   polymer 1 1 76  ? ? ? 
PRD_000196 C52  C52  C 0 1 N N N 7.254   -11.547 4.225  6.632   -6.246  0.202   DAL 12 C    polymer 1 1 77  ? ? ? 
PRD_000196 O13  O13  O 0 1 N N N 7.308   -10.593 3.454  6.031   -6.297  1.255   DAL 12 O    polymer 1 1 78  ? ? ? 
PRD_000196 N14  N14  N 0 1 N N N 6.966   -12.780 3.831  7.996   -6.364  0.169   LYS 13 N    polymer 1 1 79  ? ? ? 
PRD_000196 C53  C53  C 0 1 N N S 6.597   -13.069 2.450  8.630   -6.549  1.498   LYS 13 CA   polymer 1 1 80  ? ? ? 
PRD_000196 C54  C54  C 0 1 N N N 5.184   -13.626 2.396  8.329   -5.336  2.341   LYS 13 C    polymer 1 1 81  ? ? ? 
PRD_000196 O14  O14  O 0 1 N N N 4.416   -13.318 1.478  8.122   -4.261  1.820   LYS 13 O    polymer 1 1 82  ? ? ? 
PRD_000196 C55  C55  C 0 1 N N N 7.562   -14.071 1.803  10.143  -6.698  1.331   LYS 13 CB   polymer 1 1 83  ? ? ? 
PRD_000196 C56  C56  C 0 1 N N N 9.006   -13.609 1.758  10.447  -7.984  0.559   LYS 13 CG   polymer 1 1 84  ? ? ? 
PRD_000196 C57  C57  C 0 1 N N N 9.820   -14.221 2.888  11.960  -8.133  0.393   LYS 13 CD   polymer 1 1 85  ? ? ? 
PRD_000196 C58  C58  C 0 1 N N N 11.268  -13.769 2.835  12.264  -9.418  -0.380  LYS 13 CE   polymer 1 1 86  ? ? ? 
PRD_000196 N15  N15  N 1 1 N N N 11.410  -12.322 3.148  13.717  -9.562  -0.540  LYS 13 NZ   polymer 1 1 87  ? ? ? 
PRD_000196 N16  N16  N 0 1 N N N 4.837   -14.423 3.395  8.293   -5.466  3.697   LYS 14 N    polymer 1 1 88  ? ? ? 
PRD_000196 C59  C59  C 0 1 N N S 3.556   -15.107 3.428  7.980   -4.238  4.459   LYS 14 CA   polymer 1 1 89  ? ? ? 
PRD_000196 C60  C60  C 0 1 N N N 2.440   -14.145 3.818  6.489   -4.162  4.661   LYS 14 C    polymer 1 1 90  ? ? ? 
PRD_000196 O15  O15  O 0 1 N N N 2.084   -14.036 4.989  5.846   -5.160  4.908   LYS 14 O    polymer 1 1 91  ? ? ? 
PRD_000196 C61  C61  C 0 1 N N N 3.610   -16.289 4.404  8.455   -3.013  3.675   LYS 14 CB   polymer 1 1 92  ? ? ? 
PRD_000196 C62  C62  C 0 1 N N N 2.415   -17.227 4.324  9.934   -3.176  3.319   LYS 14 CG   polymer 1 1 93  ? ? ? 
PRD_000196 C63  C63  C 0 1 N N N 2.369   -17.959 2.996  10.408  -1.951  2.535   LYS 14 CD   polymer 1 1 94  ? ? ? 
PRD_000196 C64  C64  C 0 1 N N N 1.306   -19.042 2.998  11.887  -2.115  2.180   LYS 14 CE   polymer 1 1 95  ? ? ? 
PRD_000196 N17  N17  N 1 1 N N N 1.582   -20.081 4.025  12.343  -0.938  1.427   LYS 14 NZ   polymer 1 1 96  ? ? ? 
PRD_000196 N18  N18  N 0 1 N N N 1.937   -13.410 2.828  5.875   -2.942  4.559   LEU 15 N    polymer 1 1 97  ? ? ? 
PRD_000196 C65  C65  C 0 1 N N S 0.797   -12.506 2.996  4.405   -2.975  4.767   LEU 15 CA   polymer 1 1 98  ? ? ? 
PRD_000196 C66  C66  C 0 1 N N N 1.121   -11.334 3.923  3.732   -2.696  3.448   LEU 15 C    polymer 1 1 99  ? ? ? 
PRD_000196 O16  O16  O 0 1 N N N 0.227   -10.583 4.312  3.797   -1.595  2.944   LEU 15 O    polymer 1 1 100 ? ? ? 
PRD_000196 C67  C67  C 0 1 N N N -0.425  -13.270 3.513  4.005   -1.906  5.786   LEU 15 CB   polymer 1 1 101 ? ? ? 
PRD_000196 C68  C68  C 0 1 N N N -0.929  -14.397 2.612  4.612   -2.247  7.148   LEU 15 CG   polymer 1 1 102 ? ? ? 
PRD_000196 C69  C69  C 0 1 N N N -2.098  -15.119 3.260  4.317   -1.116  8.135   LEU 15 CD1  polymer 1 1 103 ? ? ? 
PRD_000196 C70  C70  C 0 1 N N N -1.331  -13.850 1.245  4.000   -3.549  7.667   LEU 15 CD2  polymer 1 1 104 ? ? ? 
PRD_000196 N19  N19  N 0 1 N N N 2.394   -11.161 4.253  3.048   -3.701  2.830   CYS 16 N    polymer 1 1 105 ? ? ? 
PRD_000196 C71  C71  C 0 1 N N R 2.805   -10.085 5.151  2.416   -3.358  1.539   CYS 16 CA   polymer 1 1 106 ? ? ? 
PRD_000196 C72  C72  C 0 1 N N N 3.789   -9.140  4.468  0.982   -2.955  1.769   CYS 16 C    polymer 1 1 107 ? ? ? 
PRD_000196 O17  O17  O 0 1 N N N 4.606   -8.493  5.117  0.417   -3.283  2.790   CYS 16 O    polymer 1 1 108 ? ? ? 
PRD_000196 C73  C73  C 0 1 N N N 3.425   -10.673 6.419  2.463   -4.586  0.627   CYS 16 CB   polymer 1 1 109 ? ? ? 
PRD_000196 S1   S1   S 0 1 N N N 4.798   -11.804 6.120  3.787   -4.380  -0.596  CYS 16 SG   polymer 1 1 110 ? ? ? 
PRD_000196 N20  N20  N 0 1 N N N 3.682   -9.023  3.145  0.329   -2.229  0.840   ARG 17 N    polymer 1 1 111 ? ? ? 
PRD_000196 C74  C74  C 0 1 N N S 4.605   -8.178  2.393  -1.065  -1.837  1.064   ARG 17 CA   polymer 1 1 112 ? ? ? 
PRD_000196 C75  C75  C 0 1 N N N 4.160   -6.723  2.405  -1.741  -1.607  -0.263  ARG 17 C    polymer 1 1 113 ? ? ? 
PRD_000196 O18  O18  O 0 1 N N N 4.818   -5.856  1.833  -1.120  -1.756  -1.294  ARG 17 O    polymer 1 1 114 ? ? ? 
PRD_000196 C76  C76  C 0 1 N N N 4.776   -8.675  0.953  -1.106  -0.549  1.887   ARG 17 CB   polymer 1 1 115 ? ? ? 
PRD_000196 C77  C77  C 0 1 N N N 5.472   -10.024 0.858  -0.532  -0.815  3.280   ARG 17 CG   polymer 1 1 116 ? ? ? 
PRD_000196 C78  C78  C 0 1 N N N 5.867   -10.358 -0.568 -0.573  0.474   4.104   ARG 17 CD   polymer 1 1 117 ? ? ? 
PRD_000196 N21  N21  N 0 1 N N N 4.709   -10.550 -1.439 -0.023  0.219   5.438   ARG 17 NE   polymer 1 1 118 ? ? ? 
PRD_000196 C79  C79  C 0 1 N N N 4.477   -9.821  -2.536 0.042   1.231   6.356   ARG 17 CZ   polymer 1 1 119 ? ? ? 
PRD_000196 N22  N22  N 0 1 N N N 5.302   -8.834  -2.872 -0.394  2.448   6.037   ARG 17 NH1  polymer 1 1 120 ? ? ? 
PRD_000196 N23  N23  N 1 1 N N N 3.420   -10.085 -3.295 0.542   0.999   7.568   ARG 17 NH2  polymer 1 1 121 ? ? ? 
PRD_000196 N24  N24  N 0 1 N N N 3.040   -6.472  3.058  -3.036  -1.236  -0.304  GLY 18 N    polymer 1 1 122 ? ? ? 
PRD_000196 C80  C80  C 0 1 N N N 2.543   -5.113  3.225  -3.694  -1.012  -1.594  GLY 18 CA   polymer 1 1 123 ? ? ? 
PRD_000196 C81  C81  C 0 1 N N N 1.844   -4.568  2.000  -5.127  -0.609  -1.364  GLY 18 C    polymer 1 1 124 ? ? ? 
PRD_000196 O19  O19  O 0 1 N N N 1.028   -3.649  2.091  -5.557  -0.517  -0.234  GLY 18 O    polymer 1 1 125 ? ? ? 
PRD_000196 N25  N25  N 0 1 N N N 2.168   -5.125  0.843  -5.931  -0.350  -2.414  PHE 19 N    polymer 1 1 126 ? ? ? 
PRD_000196 C82  C82  C 0 1 N N S 1.607   -4.666  -0.411 -7.325  0.042   -2.190  PHE 19 CA   polymer 1 1 127 ? ? ? 
PRD_000196 C83  C83  C 0 1 N N N 0.251   -5.312  -0.659 -8.148  -0.314  -3.402  PHE 19 C    polymer 1 1 128 ? ? ? 
PRD_000196 O20  O20  O 0 1 N N N 0.118   -6.536  -0.618 -7.622  -0.843  -4.358  PHE 19 O    polymer 1 1 129 ? ? ? 
PRD_000196 C84  C84  C 0 1 N N N 2.569   -4.982  -1.559 -7.398  1.551   -1.950  PHE 19 CB   polymer 1 1 130 ? ? ? 
PRD_000196 C85  C85  C 0 1 Y N N 2.112   -4.461  -2.895 -6.678  1.892   -0.670  PHE 19 CG   polymer 1 1 131 ? ? ? 
PRD_000196 C86  C86  C 0 1 Y N N 2.202   -3.111  -3.196 -5.329  2.194   -0.696  PHE 19 CD1  polymer 1 1 132 ? ? ? 
PRD_000196 C87  C87  C 0 1 Y N N 1.600   -5.323  -3.850 -7.367  1.907   0.528   PHE 19 CD2  polymer 1 1 133 ? ? ? 
PRD_000196 C88  C88  C 0 1 Y N N 1.784   -2.629  -4.417 -4.668  2.507   0.477   PHE 19 CE1  polymer 1 1 134 ? ? ? 
PRD_000196 C89  C89  C 0 1 Y N N 1.182   -4.846  -5.077 -6.706  2.219   1.701   PHE 19 CE2  polymer 1 1 135 ? ? ? 
PRD_000196 C90  C90  C 0 1 Y N N 1.277   -3.498  -5.367 -5.357  2.516   1.676   PHE 19 CZ   polymer 1 1 136 ? ? ? 
PRD_000196 N26  N26  N 0 1 N N N -0.751  -4.484  -0.903 -9.468  -0.044  -3.422  DBB 20 N    polymer 1 1 137 ? ? ? 
PRD_000196 C91  C91  C 0 1 N N R -2.092  -4.965  -1.190 -10.264 -0.389  -4.595  DBB 20 CA   polymer 1 1 138 ? ? ? 
PRD_000196 C92  C92  C 0 1 N N N -2.872  -5.184  0.093  -11.417 -1.280  -4.294  DBB 20 C    polymer 1 1 139 ? ? ? 
PRD_000196 O21  O21  O 0 1 N N N -3.380  -6.280  0.355  -11.691 -2.117  -5.175  DBB 20 O    polymer 1 1 140 ? ? ? 
PRD_000196 C93  C93  C 0 1 N N N -2.852  -3.971  -2.093 -10.713 0.907   -5.286  DBB 20 CB   polymer 1 1 141 ? ? ? 
PRD_000196 C94  C94  C 0 1 N N N -2.003  -3.687  -3.332 -12.234 1.012   -5.258  DBB 20 CG   polymer 1 1 142 ? ? ? 
PRD_000196 N27  N27  N 0 1 N N N -2.957  -4.147  0.913  -12.207 -1.331  -3.230  LEU 21 N    polymer 1 1 143 ? ? ? 
PRD_000196 C95  C95  C 0 1 N N S -3.691  -4.227  2.166  -11.975 -1.063  -1.833  LEU 21 CA   polymer 1 1 144 ? ? ? 
PRD_000196 C96  C96  C 0 1 N N N -5.095  -3.663  1.972  -12.040 0.402   -1.502  LEU 21 C    polymer 1 1 145 ? ? ? 
PRD_000196 O22  O22  O 0 1 N N N -5.303  -2.451  2.012  -11.085 0.964   -1.008  LEU 21 O    polymer 1 1 146 ? ? ? 
PRD_000196 C97  C97  C 0 1 N N N -2.937  -3.470  3.270  -10.701 -1.704  -1.297  LEU 21 CB   polymer 1 1 147 ? ? ? 
PRD_000196 C98  C98  C 0 1 N N N -3.333  -3.812  4.713  -10.845 -3.227  -1.326  LEU 21 CG   polymer 1 1 148 ? ? ? 
PRD_000196 C99  C99  C 0 1 N N N -2.275  -3.312  5.682  -10.958 -3.701  -2.776  LEU 21 CD1  polymer 1 1 149 ? ? ? 
PRD_000196 C100 C100 C 0 1 N N N -4.680  -3.205  5.084  -9.618  -3.867  -0.674  LEU 21 CD2  polymer 1 1 150 ? ? ? 
PRD_000196 N28  N28  N 0 1 N N N -6.045  -4.552  1.709  -13.169 1.087   -1.757  DBB 22 N    polymer 1 1 151 ? ? ? 
PRD_000196 C101 C101 C 0 1 N N R -7.432  -4.159  1.499  -13.483 2.349   -1.089  DBB 22 CA   polymer 1 1 152 ? ? ? 
PRD_000196 C102 C102 C 0 1 N N N -7.554  -3.323  0.230  -12.860 3.505   -1.827  DBB 22 C    polymer 1 1 153 ? ? ? 
PRD_000196 O23  O23  O 0 1 N N N -8.311  -2.354  0.173  -13.047 4.645   -1.457  DBB 22 O    polymer 1 1 154 ? ? ? 
PRD_000196 C103 C103 C 0 1 N N N -8.356  -5.390  1.382  -15.011 2.522   -1.074  DBB 22 CB   polymer 1 1 155 ? ? ? 
PRD_000196 C104 C104 C 0 1 N N N -8.349  -6.132  2.714  -15.475 2.795   0.358   DBB 22 CG   polymer 1 1 156 ? ? ? 
PRD_000196 N29  N29  N 0 1 N N N -6.786  -3.693  -0.769 -12.067 3.259   -2.890  CYS 23 N    polymer 1 1 157 ? ? ? 
PRD_000196 C105 C105 C 0 1 N N R -6.853  -3.030  -2.058 -11.653 4.334   -3.784  CYS 23 CA   polymer 1 1 158 ? ? ? 
PRD_000196 C106 C106 C 0 1 N N N -7.838  -3.762  -2.953 -12.871 5.069   -4.291  CYS 23 C    polymer 1 1 159 ? ? ? 
PRD_000196 O24  O24  O 0 1 N N N -8.874  -3.219  -3.333 -12.858 6.278   -4.372  CYS 23 O    polymer 1 1 160 ? ? ? 
PRD_000196 C107 C107 C 0 1 N N N -5.469  -2.980  -2.704 -10.889 3.751   -4.976  CYS 23 CB   polymer 1 1 161 ? ? ? 
PRD_000196 S2   S2   S 0 1 N N N -4.533  -4.512  -2.534 -9.945  2.307   -4.433  CYS 23 SG   polymer 1 1 162 ? ? ? 
PRD_000196 N30  N30  N 0 1 N N N -7.524  -5.013  -3.257 -13.973 4.384   -4.655  GLY 24 N    polymer 1 1 163 ? ? ? 
PRD_000196 C108 C108 C 0 1 N N N -8.423  -5.837  -4.035 -15.113 5.097   -5.235  GLY 24 CA   polymer 1 1 164 ? ? ? 
PRD_000196 C109 C109 C 0 1 N N N -9.447  -6.516  -3.150 -16.167 4.139   -5.669  GLY 24 C    polymer 1 1 165 ? ? ? 
PRD_000196 O25  O25  O 0 1 N N N -9.597  -7.739  -3.177 -15.845 3.159   -6.357  GLY 24 O    polymer 1 1 166 ? ? ? 
PRD_000196 N31  N31  N 0 1 N N N -10.132 -5.723  -2.340 -17.530 4.328   -5.326  CYS 25 N    polymer 1 1 167 ? ? ? 
PRD_000196 C110 C110 C 0 1 N N R -11.150 -6.245  -1.448 -17.643 4.152   -3.813  CYS 25 CA   polymer 1 1 168 ? ? ? 
PRD_000196 C111 C111 C 0 1 N N N -12.336 -5.295  -1.369 -17.519 5.451   -3.065  CYS 25 C    polymer 1 1 169 ? ? ? 
PRD_000196 O26  O26  O 0 1 N N N -12.173 -4.075  -1.303 -17.027 6.418   -3.606  CYS 25 O    polymer 1 1 170 ? ? ? 
PRD_000196 C112 C112 C 0 1 N N N -10.581 -6.491  -0.043 -16.610 3.141   -3.344  CYS 25 CB   polymer 1 1 171 ? ? ? 
PRD_000196 S3   S3   S 0 1 N N N -10.037 -5.002  0.809  -15.483 3.903   -2.144  CYS 25 SG   polymer 1 1 172 ? ? ? 
PRD_000196 N32  N32  N 0 1 N N N -13.521 -5.869  -1.411 -17.953 5.538   -1.792  HIS 26 N    polymer 1 1 173 ? ? ? 
PRD_000196 C113 C113 C 0 1 N N S -14.759 -5.113  -1.296 -17.740 6.771   -1.029  HIS 26 CA   polymer 1 1 174 ? ? ? 
PRD_000196 C114 C114 C 0 1 N N N -15.741 -5.915  -0.446 -17.611 6.440   0.436   HIS 26 C    polymer 1 1 175 ? ? ? 
PRD_000196 O27  O27  O 0 1 N N N -16.912 -6.078  -0.794 -16.840 7.063   1.133   HIS 26 O    polymer 1 1 176 ? ? ? 
PRD_000196 C115 C115 C 0 1 N N N -15.343 -4.829  -2.686 -18.930 7.711   -1.236  HIS 26 CB   polymer 1 1 177 ? ? ? 
PRD_000196 C116 C116 C 0 1 Y N N -16.427 -3.787  -2.697 -18.985 8.140   -2.680  HIS 26 CG   polymer 1 1 178 ? ? ? 
PRD_000196 N33  N33  N 1 1 Y N N -17.773 -4.088  -2.624 -19.721 7.568   -3.644  HIS 26 ND1  polymer 1 1 179 ? ? ? 
PRD_000196 C117 C117 C 0 1 Y N N -16.357 -2.437  -2.804 -18.309 9.168   -3.226  HIS 26 CD2  polymer 1 1 180 ? ? ? 
PRD_000196 C118 C118 C 0 1 Y N N -18.478 -2.974  -2.674 -19.523 8.200   -4.769  HIS 26 CE1  polymer 1 1 181 ? ? ? 
PRD_000196 N34  N34  N 0 1 Y N N -17.644 -1.958  -2.784 -18.648 9.205   -4.552  HIS 26 NE2  polymer 1 1 182 ? ? ? 
PRD_000196 N35  N35  N 0 1 N N N -15.238 -6.435  0.653  -18.354 5.450   0.970   PHE 27 N    polymer 1 1 183 ? ? ? 
PRD_000196 C119 C119 C 0 1 N N S -16.031 -7.272  1.541  -18.148 5.051   2.365   PHE 27 CA   polymer 1 1 184 ? ? ? 
PRD_000196 C120 C120 C 0 1 N N N -16.848 -6.419  2.508  -18.306 3.558   2.489   PHE 27 C    polymer 1 1 185 ? ? ? 
PRD_000196 O28  O28  O 0 1 N N N -16.776 -5.189  2.472  -18.565 2.892   1.509   PHE 27 O    polymer 1 1 186 ? ? ? 
PRD_000196 C121 C121 C 0 1 N N N -15.120 -8.215  2.330  -19.180 5.749   3.253   PHE 27 CB   polymer 1 1 187 ? ? ? 
PRD_000196 C122 C122 C 0 1 Y N N -14.282 -9.102  1.459  -18.930 7.235   3.242   PHE 27 CG   polymer 1 1 188 ? ? ? 
PRD_000196 C123 C123 C 0 1 Y N N -14.867 -10.109 0.711  -19.615 8.045   2.356   PHE 27 CD1  polymer 1 1 189 ? ? ? 
PRD_000196 C124 C124 C 0 1 Y N N -12.911 -8.929  1.381  -18.018 7.789   4.122   PHE 27 CD2  polymer 1 1 190 ? ? ? 
PRD_000196 C125 C125 C 0 1 Y N N -14.102 -10.928 -0.086 -19.386 9.408   2.346   PHE 27 CE1  polymer 1 1 191 ? ? ? 
PRD_000196 C126 C126 C 0 1 Y N N -12.138 -9.745  0.583  -17.789 9.152   4.112   PHE 27 CE2  polymer 1 1 192 ? ? ? 
PRD_000196 C127 C127 C 0 1 Y N N -12.735 -10.746 -0.150 -18.471 9.961   3.223   PHE 27 CZ   polymer 1 1 193 ? ? ? 
PRD_000196 N36  N36  N 0 1 N N N -17.614 -7.081  3.362  -18.159 2.962   3.689   DBU 28 N    polymer 1 1 194 ? ? ? 
PRD_000196 C128 C128 C 0 1 N N N -18.391 -6.389  4.254  -18.204 1.565   3.787   DBU 28 CA   polymer 1 1 195 ? ? ? 
PRD_000196 C129 C129 C 0 1 N N N -19.724 -6.347  4.092  -17.153 0.895   4.267   DBU 28 CB   polymer 1 1 196 ? ? ? 
PRD_000196 C130 C130 C 0 1 N N N -20.338 -7.064  2.927  -15.967 1.646   4.815   DBU 28 CG   polymer 1 1 197 ? ? ? 
PRD_000196 C131 C131 C 0 1 N N N -17.757 -5.662  5.433  -19.412 0.834   3.360   DBU 28 C    polymer 1 1 198 ? ? ? 
PRD_000196 O29  O29  O 0 1 N N N -17.928 -6.060  6.596  -20.369 1.443   2.923   DBU 28 O    polymer 1 1 199 ? ? ? 
PRD_000196 N37  N37  N 0 1 N N N -17.016 -4.606  5.139  -19.455 -0.510  3.455   GLY 29 N    polymer 1 1 200 ? ? ? 
PRD_000196 C132 C132 C 0 1 N N N -16.404 -3.800  6.180  -20.655 -1.236  3.031   GLY 29 CA   polymer 1 1 201 ? ? ? 
PRD_000196 C133 C133 C 0 1 N N N -17.252 -2.591  6.504  -20.447 -2.714  3.239   GLY 29 C    polymer 1 1 202 ? ? ? 
PRD_000196 O30  O30  O 0 1 N N N -16.742 -1.481  6.654  -19.400 -3.121  3.695   GLY 29 O    polymer 1 1 203 ? ? ? 
PRD_000196 N38  N38  N 0 1 N N N -18.550 -2.821  6.606  -21.425 -3.584  2.916   LYS 30 N    polymer 1 1 204 ? ? ? 
PRD_000196 C134 C134 C 0 1 N N S -19.511 -1.761  6.830  -21.223 -5.021  3.118   LYS 30 CA   polymer 1 1 205 ? ? ? 
PRD_000196 C135 C135 C 0 1 N N N -20.658 -2.271  7.692  -22.111 -5.790  2.174   LYS 30 C    polymer 1 1 206 ? ? ? 
PRD_000196 O31  O31  O 0 1 N N N -20.977 -3.462  7.672  -22.841 -5.197  1.408   LYS 30 O    polymer 1 1 207 ? ? ? 
PRD_000196 C136 C136 C 0 1 N N N -20.051 -1.260  5.487  -21.574 -5.387  4.561   LYS 30 CB   polymer 1 1 208 ? ? ? 
PRD_000196 C137 C137 C 0 1 N N N -21.188 -0.260  5.620  -20.592 -4.703  5.515   LYS 30 CG   polymer 1 1 209 ? ? ? 
PRD_000196 C138 C138 C 0 1 N N N -21.838 0.035   4.273  -20.943 -5.070  6.958   LYS 30 CD   polymer 1 1 210 ? ? ? 
PRD_000196 C139 C139 C 0 1 N N N -23.079 0.894   4.441  -19.961 -4.385  7.911   LYS 30 CE   polymer 1 1 211 ? ? ? 
PRD_000196 N39  N39  N 1 1 N N N -24.128 0.210   5.252  -20.298 -4.738  9.297   LYS 30 NZ   polymer 1 1 212 ? ? ? 
PRD_000196 N40  N40  N 0 1 N N N -21.253 -1.378  8.464  -22.094 -7.138  2.181   LYS 31 N    polymer 1 1 213 ? ? ? 
PRD_000196 C140 C140 C 0 1 N N S -22.459 -1.697  9.199  -22.958 -7.886  1.263   LYS 31 CA   polymer 1 1 214 ? ? ? 
PRD_000196 C141 C141 C 0 1 N N N -23.673 -1.357  8.345  -24.325 -8.043  1.877   LYS 31 C    polymer 1 1 215 ? ? ? 
PRD_000196 O32  O32  O 0 1 N N N -24.441 -2.276  8.002  -24.555 -7.579  2.968   LYS 31 O    polymer 1 1 216 ? ? ? 
PRD_000196 C142 C142 C 0 1 N N N -22.506 -0.940  10.526 -22.352 -9.267  1.005   LYS 31 CB   polymer 1 1 217 ? ? ? 
PRD_000196 C143 C143 C 0 1 N N N -21.380 -1.315  11.477 -21.019 -9.110  0.270   LYS 31 CG   polymer 1 1 218 ? ? ? 
PRD_000196 C144 C144 C 0 1 N N N -21.543 -0.640  12.836 -20.414 -10.491 0.012   LYS 31 CD   polymer 1 1 219 ? ? ? 
PRD_000196 C145 C145 C 0 1 N N N -22.835 -1.061  13.519 -19.081 -10.334 -0.724  LYS 31 CE   polymer 1 1 220 ? ? ? 
PRD_000196 N41  N41  N 1 1 N N N -22.972 -0.456  14.871 -18.500 -11.660 -0.971  LYS 31 NZ   polymer 1 1 221 ? ? ? 
PRD_000196 O33  O33  O 0 1 N Y N -23.826 -0.174  7.983  -25.288 -8.700  1.210   LYS 31 OXT  polymer 1 1 222 ? ? ? 
PRD_000196 H1   H1   H 0 1 N N N 32.124  -10.397 -8.181 22.532  8.479   7.695   2OP 1  HB1  polymer 1 1 223 ? ? ? 
PRD_000196 H2   H2   H 0 1 N N N 32.303  -10.049 -6.428 23.057  10.054  8.338   2OP 1  HB2  polymer 1 1 224 ? ? ? 
PRD_000196 H3   H3   H 0 1 N N N 31.452  -11.537 -6.966 24.126  8.638   8.471   2OP 1  HB3  polymer 1 1 225 ? ? ? 
PRD_000196 H4   H4   H 0 1 N N N 30.291  -7.803  -6.785 24.130  9.028   10.927  2OP 1  H    polymer 1 1 226 ? ? ? 
PRD_000196 H5   H5   H 0 1 N N N 29.671  -10.166 -7.974 21.430  8.968   9.862   2OP 1  HA   polymer 1 1 227 ? ? ? 
PRD_000196 H6   H6   H 0 1 N N N 29.301  -11.768 -6.163 21.270  6.696   8.528   ALA 2  H    polymer 1 1 228 ? ? ? 
PRD_000196 H7   H7   H 0 1 N N N 28.468  -10.311 -3.689 22.856  4.585   9.776   ALA 2  HA   polymer 1 1 229 ? ? ? 
PRD_000196 H8   H8   H 0 1 N N N 26.696  -12.015 -3.469 19.834  4.754   10.167  ALA 2  HB1  polymer 1 1 230 ? ? ? 
PRD_000196 H9   H9   H 0 1 N N N 26.559  -11.114 -5.017 20.868  3.388   10.649  ALA 2  HB2  polymer 1 1 231 ? ? ? 
PRD_000196 H10  H10  H 0 1 N N N 27.238  -12.777 -5.003 21.059  4.971   11.440  ALA 2  HB3  polymer 1 1 232 ? ? ? 
PRD_000196 H11  H11  H 0 1 N N N 29.152  -11.058 -1.763 21.795  2.308   8.863   DHA 3  H    polymer 1 1 233 ? ? ? 
PRD_000196 H12  H12  H 0 1 N N N 32.277  -12.935 -0.504 19.856  0.771   6.038   DHA 3  HB1  polymer 1 1 234 ? ? ? 
PRD_000196 H13  H13  H 0 1 N N N 32.044  -11.413 -1.566 19.521  1.214   7.825   DHA 3  HB2  polymer 1 1 235 ? ? ? 
PRD_000196 H14  H14  H 0 1 N N N 30.248  -13.234 1.118  20.786  1.141   4.542   ILE 4  H    polymer 1 1 236 ? ? ? 
PRD_000196 H15  H15  H 0 1 N N N 29.357  -16.033 0.589  22.555  3.147   3.303   ILE 4  HA   polymer 1 1 237 ? ? ? 
PRD_000196 H16  H16  H 0 1 N N N 30.637  -14.871 3.105  23.681  1.322   1.984   ILE 4  HB   polymer 1 1 238 ? ? ? 
PRD_000196 H17  H17  H 0 0 N N N 31.886  -16.586 0.915  23.525  -0.999  2.947   ILE 4  HG12 polymer 1 1 239 ? ? ? 
PRD_000196 H18  H18  H 0 0 N N N 32.131  -14.817 1.104  22.200  -0.433  3.992   ILE 4  HG13 polymer 1 1 240 ? ? ? 
PRD_000196 H19  H19  H 0 0 N N N 30.966  -17.255 3.704  23.972  1.023   5.006   ILE 4  HG21 polymer 1 1 241 ? ? ? 
PRD_000196 H20  H20  H 0 0 N N N 29.228  -16.849 3.509  25.208  0.667   3.775   ILE 4  HG22 polymer 1 1 242 ? ? ? 
PRD_000196 H21  H21  H 0 0 N N N 30.091  -17.744 2.214  24.687  2.346   4.053   ILE 4  HG23 polymer 1 1 243 ? ? ? 
PRD_000196 H22  H22  H 0 0 N N N 34.016  -16.088 2.022  20.812  0.086   2.084   ILE 4  HD11 polymer 1 1 244 ? ? ? 
PRD_000196 H23  H23  H 0 0 N N N 33.145  -15.193 3.313  22.166  -0.170  0.957   ILE 4  HD12 polymer 1 1 245 ? ? ? 
PRD_000196 H24  H24  H 0 0 N N N 32.900  -16.963 3.125  21.458  -1.552  1.826   ILE 4  HD13 polymer 1 1 246 ? ? ? 
PRD_000196 H25  H25  H 0 1 N N N 27.192  -15.831 0.488  22.430  2.542   0.665   VAL 5  H    polymer 1 1 247 ? ? ? 
PRD_000196 H26  H26  H 0 1 N N N 25.046  -15.893 1.306  19.728  1.663   -0.008  VAL 5  HA   polymer 1 1 248 ? ? ? 
PRD_000196 H27  H27  H 0 1 N N N 26.336  -15.584 4.058  19.148  3.864   -1.055  VAL 5  HB   polymer 1 1 249 ? ? ? 
PRD_000196 H28  H28  H 0 0 N N N 24.255  -16.645 4.872  19.793  3.968   1.927   VAL 5  HG11 polymer 1 1 250 ? ? ? 
PRD_000196 H29  H29  H 0 0 N N N 23.933  -15.082 4.048  18.647  5.034   1.079   VAL 5  HG12 polymer 1 1 251 ? ? ? 
PRD_000196 H30  H30  H 0 0 N N N 23.600  -16.630 3.199  18.314  3.290   1.204   VAL 5  HG13 polymer 1 1 252 ? ? ? 
PRD_000196 H31  H31  H 0 0 N N N 26.142  -18.051 4.189  21.467  4.700   -1.321  VAL 5  HG21 polymer 1 1 253 ? ? ? 
PRD_000196 H32  H32  H 0 0 N N N 25.567  -18.089 2.488  20.472  5.857   -0.405  VAL 5  HG22 polymer 1 1 254 ? ? ? 
PRD_000196 H33  H33  H 0 0 N N N 27.234  -17.533 2.861  21.631  4.809   0.447   VAL 5  HG23 polymer 1 1 255 ? ? ? 
PRD_000196 H34  H34  H 0 1 N N N 23.790  -14.270 0.812  19.432  1.863   -2.536  LYS 6  H    polymer 1 1 256 ? ? ? 
PRD_000196 H35  H35  H 0 1 N N N 24.309  -11.565 1.899  21.907  2.403   -3.988  LYS 6  HA   polymer 1 1 257 ? ? ? 
PRD_000196 H36  H36  H 0 1 N N N 22.405  -12.646 -0.206 20.611  -0.359  -3.950  LYS 6  HB2  polymer 1 1 258 ? ? ? 
PRD_000196 H37  H37  H 0 1 N N N 22.310  -10.969 0.430  21.862  0.154   -5.108  LYS 6  HB3  polymer 1 1 259 ? ? ? 
PRD_000196 H38  H38  H 0 1 N N N 24.701  -10.647 -0.280 23.412  0.617   -3.228  LYS 6  HG2  polymer 1 1 260 ? ? ? 
PRD_000196 H39  H39  H 0 1 N N N 24.624  -12.259 -1.069 22.162  0.103   -2.070  LYS 6  HG3  polymer 1 1 261 ? ? ? 
PRD_000196 H40  H40  H 0 1 N N N 22.833  -11.519 -2.531 22.132  -2.151  -3.102  LYS 6  HD2  polymer 1 1 262 ? ? ? 
PRD_000196 H41  H41  H 0 1 N N N 22.720  -9.949  -1.666 23.382  -1.638  -4.260  LYS 6  HD3  polymer 1 1 263 ? ? ? 
PRD_000196 H42  H42  H 0 1 N N N 25.130  -10.964 -3.238 24.932  -1.176  -2.381  LYS 6  HE2  polymer 1 1 264 ? ? ? 
PRD_000196 H43  H43  H 0 1 N N N 23.943  -9.738  -3.798 23.682  -1.689  -1.223  LYS 6  HE3  polymer 1 1 265 ? ? ? 
PRD_000196 H44  H44  H 0 1 N N N 25.917  -8.732  -2.900 23.698  -3.837  -2.259  LYS 6  HZ1  polymer 1 1 266 ? ? ? 
PRD_000196 H45  H45  H 0 1 N N N 24.630  -8.355  -1.968 24.856  -3.362  -3.330  LYS 6  HZ2  polymer 1 1 267 ? ? ? 
PRD_000196 H46  H46  H 0 1 N N N 25.710  -9.470  -1.458 25.208  -3.452  -1.723  LYS 6  HZ3  polymer 1 1 268 ? ? ? 
PRD_000196 H47  H47  H 0 1 N N N 23.088  -14.156 3.223  21.341  1.829   -6.535  DBU 7  H    polymer 1 1 269 ? ? ? 
PRD_000196 H48  H48  H 0 1 N N N 21.080  -13.382 6.433  18.921  3.497   -8.926  DBU 7  HB   polymer 1 1 270 ? ? ? 
PRD_000196 H49  H49  H 0 1 N N N 23.308  -12.674 7.049  21.060  4.591   -7.256  DBU 7  HG1  polymer 1 1 271 ? ? ? 
PRD_000196 H50  H50  H 0 1 N N N 23.922  -13.631 5.659  21.817  3.339   -8.269  DBU 7  HG2  polymer 1 1 272 ? ? ? 
PRD_000196 H51  H51  H 0 1 N N N 23.441  -11.916 5.426  20.997  4.724   -9.030  DBU 7  HG3  polymer 1 1 273 ? ? ? 
PRD_000196 H52  H52  H 0 1 N N N 19.706  -12.236 3.112  17.547  2.331   -9.063  DBU 8  H    polymer 1 1 274 ? ? ? 
PRD_000196 H53  H53  H 0 1 N N N 16.577  -13.910 1.686  14.964  -0.415  -9.431  DBU 8  HB   polymer 1 1 275 ? ? ? 
PRD_000196 H54  H54  H 0 1 N N N 18.128  -13.910 -0.169 16.266  -0.375  -11.462 DBU 8  HG1  polymer 1 1 276 ? ? ? 
PRD_000196 H55  H55  H 0 1 N N N 19.075  -12.663 0.712  16.840  1.252   -11.025 DBU 8  HG2  polymer 1 1 277 ? ? ? 
PRD_000196 H56  H56  H 0 1 N N N 19.407  -14.407 0.990  17.704  -0.186  -10.430 DBU 8  HG3  polymer 1 1 278 ? ? ? 
PRD_000196 H57  H57  H 0 1 N N N 16.684  -11.446 4.005  13.820  -0.145  -8.056  ILE 9  H    polymer 1 1 279 ? ? ? 
PRD_000196 H58  H58  H 0 1 N N N 16.065  -12.283 6.627  13.829  0.527   -5.185  ILE 9  HA   polymer 1 1 280 ? ? ? 
PRD_000196 H59  H59  H 0 1 N N N 14.449  -10.423 4.820  11.424  1.276   -5.390  ILE 9  HB   polymer 1 1 281 ? ? ? 
PRD_000196 H60  H60  H 0 0 N N N 16.670  -9.836  6.830  10.734  2.024   -7.713  ILE 9  HG12 polymer 1 1 282 ? ? ? 
PRD_000196 H61  H61  H 0 0 N N N 16.836  -9.802  5.042  12.136  1.132   -8.351  ILE 9  HG13 polymer 1 1 283 ? ? ? 
PRD_000196 H62  H62  H 0 0 N N N 13.645  -9.443  6.946  13.392  2.909   -7.053  ILE 9  HG21 polymer 1 1 284 ? ? ? 
PRD_000196 H63  H63  H 0 0 N N N 13.176  -11.170 6.788  11.981  3.524   -6.159  ILE 9  HG22 polymer 1 1 285 ? ? ? 
PRD_000196 H64  H64  H 0 0 N N N 14.539  -10.705 7.861  13.378  2.865   -5.273  ILE 9  HG23 polymer 1 1 286 ? ? ? 
PRD_000196 H65  H65  H 0 0 N N N 16.598  -7.540  5.966  11.278  -0.967  -7.557  ILE 9  HD11 polymer 1 1 287 ? ? ? 
PRD_000196 H66  H66  H 0 0 N N N 15.198  -7.966  4.925  10.036  -0.162  -6.567  ILE 9  HD12 polymer 1 1 288 ? ? ? 
PRD_000196 H67  H67  H 0 0 N N N 15.032  -8.001  6.713  9.909   -0.143  -8.342  ILE 9  HD13 polymer 1 1 289 ? ? ? 
PRD_000196 H68  H68  H 0 1 N N N 14.900  -13.906 7.314  11.614  -0.627  -4.222  LYS 10 H    polymer 1 1 290 ? ? ? 
PRD_000196 H69  H69  H 0 1 N N N 13.037  -15.295 5.532  10.818  -2.928  -5.834  LYS 10 HA   polymer 1 1 291 ? ? ? 
PRD_000196 H70  H70  H 0 1 N N N 13.689  -15.776 8.473  12.290  -3.231  -3.179  LYS 10 HB2  polymer 1 1 292 ? ? ? 
PRD_000196 H71  H71  H 0 1 N N N 12.793  -16.879 7.374  11.425  -4.546  -4.010  LYS 10 HB3  polymer 1 1 293 ? ? ? 
PRD_000196 H72  H72  H 0 1 N N N 14.830  -17.071 5.958  12.882  -4.250  -5.995  LYS 10 HG2  polymer 1 1 294 ? ? ? 
PRD_000196 H73  H73  H 0 1 N N N 15.715  -16.036 7.129  13.747  -2.935  -5.163  LYS 10 HG3  polymer 1 1 295 ? ? ? 
PRD_000196 H74  H74  H 0 1 N N N 15.238  -17.704 8.917  14.426  -4.512  -3.375  LYS 10 HD2  polymer 1 1 296 ? ? ? 
PRD_000196 H75  H75  H 0 1 N N N 14.440  -18.752 7.696  13.561  -5.827  -4.206  LYS 10 HD3  polymer 1 1 297 ? ? ? 
PRD_000196 H76  H76  H 0 1 N N N 17.354  -17.837 7.674  15.018  -5.531  -6.190  LYS 10 HE2  polymer 1 1 298 ? ? ? 
PRD_000196 H77  H77  H 0 1 N N N 16.756  -19.474 8.107  15.883  -4.216  -5.359  LYS 10 HE3  polymer 1 1 299 ? ? ? 
PRD_000196 H78  H78  H 0 1 N N N 17.547  -19.373 5.860  17.018  -6.302  -5.145  LYS 10 HZ1  polymer 1 1 300 ? ? ? 
PRD_000196 H79  H79  H 0 1 N N N 15.944  -19.680 5.869  16.502  -5.781  -3.670  LYS 10 HZ2  polymer 1 1 301 ? ? ? 
PRD_000196 H80  H80  H 0 1 N N N 16.488  -18.192 5.475  15.701  -6.998  -4.439  LYS 10 HZ3  polymer 1 1 302 ? ? ? 
PRD_000196 H81  H81  H 0 1 N N N 10.850  -15.737 6.100  9.228   -4.354  -4.191  ALA 11 H    polymer 1 1 303 ? ? ? 
PRD_000196 H82  H82  H 0 1 N N N 8.699   -15.126 6.617  7.923   -2.607  -2.248  ALA 11 HA   polymer 1 1 304 ? ? ? 
PRD_000196 H83  H83  H 0 1 N N N 8.250   -13.874 8.691  5.721   -2.727  -3.380  ALA 11 HB1  polymer 1 1 305 ? ? ? 
PRD_000196 H84  H84  H 0 1 N N N 9.388   -15.238 8.957  6.915   -1.883  -4.394  ALA 11 HB2  polymer 1 1 306 ? ? ? 
PRD_000196 H85  H85  H 0 1 N N N 10.007  -13.554 8.874  6.474   -3.569  -4.756  ALA 11 HB3  polymer 1 1 307 ? ? ? 
PRD_000196 H86  H86  H 0 1 N N N 7.235   -13.164 6.824  5.719   -3.977  -1.520  DAL 12 H    polymer 1 1 308 ? ? ? 
PRD_000196 H87  H87  H 0 1 N N N 8.338   -10.636 5.835  6.157   -6.851  -1.788  DAL 12 HA   polymer 1 1 309 ? ? ? 
PRD_000196 H88  H88  H 0 1 N N N 6.470   -10.780 7.489  3.879   -6.522  -1.692  DAL 12 HB1  polymer 1 1 310 ? ? ? 
PRD_000196 H89  H89  H 0 1 N N N 6.099   -9.799  6.031  4.182   -6.663  0.056   DAL 12 HB2  polymer 1 1 311 ? ? ? 
PRD_000196 H90  H90  H 0 1 N N N 7.003   -13.527 4.495  8.506   -6.331  -0.656  LYS 13 H    polymer 1 1 312 ? ? ? 
PRD_000196 H91  H91  H 0 1 N N N 6.626   -12.138 1.865  8.223   -7.439  1.978   LYS 13 HA   polymer 1 1 313 ? ? ? 
PRD_000196 H92  H92  H 0 1 N N N 7.518   -15.009 2.375  10.534  -5.843  0.781   LYS 13 HB2  polymer 1 1 314 ? ? ? 
PRD_000196 H93  H93  H 0 1 N N N 7.227   -14.255 0.771  10.614  -6.744  2.313   LYS 13 HB3  polymer 1 1 315 ? ? ? 
PRD_000196 H94  H94  H 0 1 N N N 9.448   -13.908 0.796  10.056  -8.839  1.110   LYS 13 HG2  polymer 1 1 316 ? ? ? 
PRD_000196 H95  H95  H 0 1 N N N 9.034   -12.513 1.849  9.976   -7.938  -0.423  LYS 13 HG3  polymer 1 1 317 ? ? ? 
PRD_000196 H96  H96  H 0 1 N N N 9.384   -13.914 3.850  12.352  -7.278  -0.158  LYS 13 HD2  polymer 1 1 318 ? ? ? 
PRD_000196 H97  H97  H 0 1 N N N 9.784   -15.317 2.802  12.431  -8.179  1.375   LYS 13 HD3  polymer 1 1 319 ? ? ? 
PRD_000196 H98  H98  H 0 1 N N N 11.849  -14.350 3.567  11.873  -10.274 0.171   LYS 13 HE2  polymer 1 1 320 ? ? ? 
PRD_000196 H99  H99  H 0 1 N N N 11.661  -13.954 1.825  11.793  -9.372  -1.362  LYS 13 HE3  polymer 1 1 321 ? ? ? 
PRD_000196 H100 H100 H 0 1 N N N 12.375  -12.064 3.103  13.918  -10.410 -1.049  LYS 13 HZ1  polymer 1 1 322 ? ? ? 
PRD_000196 H101 H101 H 0 1 N N N 10.890  -11.785 2.484  14.079  -8.770  -1.049  LYS 13 HZ2  polymer 1 1 323 ? ? ? 
PRD_000196 H102 H102 H 0 1 N N N 11.060  -12.144 4.068  14.153  -9.605  0.369   LYS 13 HZ3  polymer 1 1 324 ? ? ? 
PRD_000196 H103 H103 H 0 1 N N N 5.477   -14.558 4.151  8.463   -6.314  4.137   LYS 14 H    polymer 1 1 325 ? ? ? 
PRD_000196 H104 H104 H 0 1 N N N 3.333   -15.502 2.426  8.479   -4.271  5.427   LYS 14 HA   polymer 1 1 326 ? ? ? 
PRD_000196 H105 H105 H 0 1 N N N 4.519   -16.871 4.189  7.870   -2.917  2.760   LYS 14 HB2  polymer 1 1 327 ? ? ? 
PRD_000196 H106 H106 H 0 1 N N N 3.664   -15.888 5.427  8.325   -2.118  4.285   LYS 14 HB3  polymer 1 1 328 ? ? ? 
PRD_000196 H107 H107 H 0 1 N N N 2.485   -17.965 5.136  10.519  -3.272  4.234   LYS 14 HG2  polymer 1 1 329 ? ? ? 
PRD_000196 H108 H108 H 0 1 N N N 1.492   -16.640 4.441  10.064  -4.070  2.709   LYS 14 HG3  polymer 1 1 330 ? ? ? 
PRD_000196 H109 H109 H 0 1 N N N 2.143   -17.237 2.197  9.823   -1.856  1.621   LYS 14 HD2  polymer 1 1 331 ? ? ? 
PRD_000196 H110 H110 H 0 1 N N N 3.350   -18.420 2.807  10.278  -1.057  3.145   LYS 14 HD3  polymer 1 1 332 ? ? ? 
PRD_000196 H111 H111 H 0 1 N N N 0.329   -18.582 3.209  12.473  -2.210  3.094   LYS 14 HE2  polymer 1 1 333 ? ? ? 
PRD_000196 H112 H112 H 0 1 N N N 1.280   -19.518 2.007  12.018  -3.009  1.570   LYS 14 HE3  polymer 1 1 334 ? ? ? 
PRD_000196 H113 H113 H 0 1 N N N 0.864   -20.776 3.998  13.318  -1.046  1.192   LYS 14 HZ1  polymer 1 1 335 ? ? ? 
PRD_000196 H114 H114 H 0 1 N N N 2.466   -20.508 3.837  11.801  -0.850  0.580   LYS 14 HZ2  polymer 1 1 336 ? ? ? 
PRD_000196 H115 H115 H 0 1 N N N 1.602   -19.657 4.931  12.223  -0.111  1.991   LYS 14 HZ3  polymer 1 1 337 ? ? ? 
PRD_000196 H116 H116 H 0 1 N N N 2.359   -13.479 1.924  6.360   -2.124  4.367   LEU 15 H    polymer 1 1 338 ? ? ? 
PRD_000196 H117 H117 H 0 1 N N N 0.536   -12.089 2.012  4.108   -3.958  5.131   LEU 15 HA   polymer 1 1 339 ? ? ? 
PRD_000196 H118 H118 H 0 1 N N N -0.163  -13.707 4.488  4.374   -0.934  5.457   LEU 15 HB2  polymer 1 1 340 ? ? ? 
PRD_000196 H119 H119 H 0 1 N N N -1.245  -12.548 3.643  2.919   -1.872  5.870   LEU 15 HB3  polymer 1 1 341 ? ? ? 
PRD_000196 H120 H120 H 0 1 N N N -0.111  -15.118 2.469  5.690   -2.367  7.046   LEU 15 HG   polymer 1 1 342 ? ? ? 
PRD_000196 H121 H121 H 0 0 N N N -2.445  -15.925 2.597  3.238   -0.995  8.238   LEU 15 HD11 polymer 1 1 343 ? ? ? 
PRD_000196 H122 H122 H 0 0 N N N -1.777  -15.548 4.221  4.749   -1.359  9.106   LEU 15 HD12 polymer 1 1 344 ? ? ? 
PRD_000196 H123 H123 H 0 0 N N N -2.919  -14.407 3.432  4.753   -0.188  7.766   LEU 15 HD13 polymer 1 1 345 ? ? ? 
PRD_000196 H124 H124 H 0 0 N N N -1.691  -14.674 0.611  2.922   -3.429  7.769   LEU 15 HD21 polymer 1 1 346 ? ? ? 
PRD_000196 H125 H125 H 0 0 N N N -2.132  -13.106 1.369  4.210   -4.355  6.964   LEU 15 HD22 polymer 1 1 347 ? ? ? 
PRD_000196 H126 H126 H 0 0 N N N -0.460  -13.375 0.770  4.432   -3.793  8.638   LEU 15 HD23 polymer 1 1 348 ? ? ? 
PRD_000196 H127 H127 H 0 1 N N N 3.086   -11.779 3.880  2.980   -4.589  3.216   CYS 16 H    polymer 1 1 349 ? ? ? 
PRD_000196 H128 H128 H 0 1 N N N 1.918   -9.504  5.442  2.957   -2.534  1.074   CYS 16 HA   polymer 1 1 350 ? ? ? 
PRD_000196 H129 H129 H 0 1 N N N 3.792   -9.842  7.040  2.657   -5.476  1.225   CYS 16 HB2  polymer 1 1 351 ? ? ? 
PRD_000196 H130 H130 H 0 1 N N N 2.641   -11.220 6.964  1.508   -4.694  0.113   CYS 16 HB3  polymer 1 1 352 ? ? ? 
PRD_000196 H131 H131 H 0 1 N N N 2.961   -9.520  2.662  0.782   -1.967  0.023   ARG 17 H    polymer 1 1 353 ? ? ? 
PRD_000196 H132 H132 H 0 1 N N N 5.591   -8.227  2.877  -1.583  -2.630  1.603   ARG 17 HA   polymer 1 1 354 ? ? ? 
PRD_000196 H133 H133 H 0 1 N N N 3.780   -8.763  0.494  -0.513  0.219   1.391   ARG 17 HB2  polymer 1 1 355 ? ? ? 
PRD_000196 H134 H134 H 0 1 N N N 5.371   -7.936  0.397  -2.138  -0.208  1.979   ARG 17 HB3  polymer 1 1 356 ? ? ? 
PRD_000196 H135 H135 H 0 1 N N N 6.378   -10.001 1.482  -1.125  -1.583  3.777   ARG 17 HG2  polymer 1 1 357 ? ? ? 
PRD_000196 H136 H136 H 0 1 N N N 4.790   -10.803 1.230  0.500   -1.155  3.189   ARG 17 HG3  polymer 1 1 358 ? ? ? 
PRD_000196 H137 H137 H 0 1 N N N 6.476   -9.534  -0.968 0.020   1.242   3.607   ARG 17 HD2  polymer 1 1 359 ? ? ? 
PRD_000196 H138 H138 H 0 1 N N N 6.461   -11.284 -0.562 -1.605  0.814   4.195   ARG 17 HD3  polymer 1 1 360 ? ? ? 
PRD_000196 H139 H139 H 0 1 N N N 4.053   -11.267 -1.201 0.294   -0.668  5.670   ARG 17 HE   polymer 1 1 361 ? ? ? 
PRD_000196 H140 H140 H 0 0 N N N 5.126   -8.293  -3.694 -0.758  2.617   5.154   ARG 17 HH11 polymer 1 1 362 ? ? ? 
PRD_000196 H141 H141 H 0 0 N N N 6.099   -8.633  -2.302 -0.347  3.166   6.688   ARG 17 HH12 polymer 1 1 363 ? ? ? 
PRD_000196 H142 H142 H 0 0 N N N 3.246   -9.542  -4.117 0.589   1.716   8.219   ARG 17 HH21 polymer 1 1 364 ? ? ? 
PRD_000196 H143 H143 H 0 0 N N N 2.798   -10.827 -3.045 0.860   0.112   7.800   ARG 17 HH22 polymer 1 1 365 ? ? ? 
PRD_000196 H144 H144 H 0 1 N N N 2.521   -7.233  3.447  -3.533  -1.117  0.521   GLY 18 H    polymer 1 1 366 ? ? ? 
PRD_000196 H145 H145 H 0 1 N N N 1.832   -5.104  4.064  -3.175  -0.219  -2.133  GLY 18 HA2  polymer 1 1 367 ? ? ? 
PRD_000196 H146 H146 H 0 1 N N N 3.395   -4.458  3.459  -3.664  -1.930  -2.181  GLY 18 HA3  polymer 1 1 368 ? ? ? 
PRD_000196 H147 H147 H 0 1 N N N 2.819   -5.884  0.835  -5.587  -0.423  -3.318  PHE 19 H    polymer 1 1 369 ? ? ? 
PRD_000196 H148 H148 H 0 1 N N N 1.468   -3.576  -0.369 -7.715  -0.484  -1.319  PHE 19 HA   polymer 1 1 370 ? ? ? 
PRD_000196 H149 H149 H 0 1 N N N 3.546   -4.532  -1.327 -6.927  2.075   -2.782  PHE 19 HB2  polymer 1 1 371 ? ? ? 
PRD_000196 H150 H150 H 0 1 N N N 2.676   -6.074  -1.631 -8.441  1.857   -1.872  PHE 19 HB3  polymer 1 1 372 ? ? ? 
PRD_000196 H151 H151 H 0 1 N N N 2.605   -2.428  -2.463 -4.792  2.187   -1.633  PHE 19 HD1  polymer 1 1 373 ? ? ? 
PRD_000196 H152 H152 H 0 1 N N N 1.527   -6.379  -3.633 -8.422  1.675   0.547   PHE 19 HD2  polymer 1 1 374 ? ? ? 
PRD_000196 H153 H153 H 0 1 N N N 1.852   -1.573  -4.633 -3.615  2.742   0.458   PHE 19 HE1  polymer 1 1 375 ? ? ? 
PRD_000196 H154 H154 H 0 1 N N N 0.780   -5.528  -5.812 -7.245  2.231   2.637   PHE 19 HE2  polymer 1 1 376 ? ? ? 
PRD_000196 H155 H155 H 0 1 N N N 0.958   -3.125  -6.329 -4.840  2.760   2.593   PHE 19 HZ   polymer 1 1 377 ? ? ? 
PRD_000196 H156 H156 H 0 1 N N N -0.581  -3.499  -0.890 -9.889  0.379   -2.658  DBB 20 H    polymer 1 1 378 ? ? ? 
PRD_000196 H157 H157 H 0 1 N N N -2.025  -5.925  -1.722 -9.596  -0.915  -5.304  DBB 20 HA   polymer 1 1 379 ? ? ? 
PRD_000196 H158 H158 H 0 1 N N N -2.983  -3.031  -1.537 -10.372 0.887   -6.325  DBB 20 HB2  polymer 1 1 380 ? ? ? 
PRD_000196 H159 H159 H 0 1 N N N -2.533  -2.979  -3.986 -12.579 1.018   -4.224  DBB 20 HG1  polymer 1 1 381 ? ? ? 
PRD_000196 H160 H160 H 0 1 N N N -1.040  -3.252  -3.025 -12.543 1.934   -5.750  DBB 20 HG2  polymer 1 1 382 ? ? ? 
PRD_000196 H161 H161 H 0 1 N N N -1.824  -4.626  -3.877 -12.666 0.158   -5.781  DBB 20 HG3  polymer 1 1 383 ? ? ? 
PRD_000196 H162 H162 H 0 1 N N N -2.506  -3.290  0.665  -13.146 -1.629  -3.446  LEU 21 H    polymer 1 1 384 ? ? ? 
PRD_000196 H163 H163 H 0 1 N N N -3.779  -5.281  2.469  -12.817 -1.538  -1.272  LEU 21 HA   polymer 1 1 385 ? ? ? 
PRD_000196 H164 H164 H 0 1 N N N -1.865  -3.688  3.155  -9.856  -1.407  -1.918  LEU 21 HB2  polymer 1 1 386 ? ? ? 
PRD_000196 H165 H165 H 0 1 N N N -3.111  -2.394  3.119  -10.532 -1.374  -0.272  LEU 21 HB3  polymer 1 1 387 ? ? ? 
PRD_000196 H166 H166 H 0 1 N N N -3.404  -4.906  4.804  -11.741 -3.517  -0.778  LEU 21 HG   polymer 1 1 388 ? ? ? 
PRD_000196 H167 H167 H 0 0 N N N -2.571  -3.564  6.711  -11.060 -4.786  -2.797  LEU 21 HD11 polymer 1 1 389 ? ? ? 
PRD_000196 H168 H168 H 0 0 N N N -1.311  -3.789  5.451  -11.831 -3.244  -3.241  LEU 21 HD12 polymer 1 1 390 ? ? ? 
PRD_000196 H169 H169 H 0 0 N N N -2.176  -2.221  5.585  -10.061 -3.410  -3.324  LEU 21 HD13 polymer 1 1 391 ? ? ? 
PRD_000196 H170 H170 H 0 0 N N N -4.929  -3.471  6.122  -9.538  -3.530  0.360   LEU 21 HD21 polymer 1 1 392 ? ? ? 
PRD_000196 H171 H171 H 0 0 N N N -4.628  -2.110  4.989  -9.721  -4.952  -0.694  LEU 21 HD22 polymer 1 1 393 ? ? ? 
PRD_000196 H172 H172 H 0 0 N N N -5.456  -3.595  4.409  -8.722  -3.577  -1.221  LEU 21 HD23 polymer 1 1 394 ? ? ? 
PRD_000196 H173 H173 H 0 1 N N N -5.801  -5.520  1.653  -13.803 0.726   -2.405  DBB 22 H    polymer 1 1 395 ? ? ? 
PRD_000196 H174 H174 H 0 1 N N N -7.773  -3.552  2.351  -13.116 2.327   -0.063  DBB 22 HA   polymer 1 1 396 ? ? ? 
PRD_000196 H175 H175 H 0 1 N N N -7.937  -6.057  0.615  -15.472 1.601   -1.436  DBB 22 HB2  polymer 1 1 397 ? ? ? 
PRD_000196 H176 H176 H 0 1 N N N -9.004  -7.013  2.647  -14.932 3.651   0.759   DBB 22 HG1  polymer 1 1 398 ? ? ? 
PRD_000196 H177 H177 H 0 1 N N N -7.324  -6.454  2.949  -16.544 3.009   0.359   DBB 22 HG2  polymer 1 1 399 ? ? ? 
PRD_000196 H178 H178 H 0 1 N N N -8.714  -5.464  3.508  -15.280 1.919   0.976   DBB 22 HG3  polymer 1 1 400 ? ? ? 
PRD_000196 H179 H179 H 0 1 N N N -6.142  -4.447  -0.639 -11.754 2.353   -3.031  CYS 23 H    polymer 1 1 401 ? ? ? 
PRD_000196 H180 H180 H 0 1 N N N -7.208  -1.998  -1.920 -11.009 5.031   -3.252  CYS 23 HA   polymer 1 1 402 ? ? ? 
PRD_000196 H181 H181 H 0 1 N N N -5.594  -2.767  -3.776 -11.580 3.489   -5.768  CYS 23 HB2  polymer 1 1 403 ? ? ? 
PRD_000196 H182 H182 H 0 1 N N N -4.895  -2.168  -2.233 -10.198 4.515   -5.352  CYS 23 HB3  polymer 1 1 404 ? ? ? 
PRD_000196 H183 H183 H 0 1 N N N -6.653  -5.393  -2.944 -14.014 3.423   -4.533  GLY 24 H    polymer 1 1 405 ? ? ? 
PRD_000196 H184 H184 H 0 1 N N N -8.945  -5.205  -4.768 -15.486 5.833   -4.530  GLY 24 HA2  polymer 1 1 406 ? ? ? 
PRD_000196 H185 H185 H 0 1 N N N -7.839  -6.605  -4.563 -14.747 5.648   -6.119  GLY 24 HA3  polymer 1 1 407 ? ? ? 
PRD_000196 H186 H186 H 0 1 N N N -9.943  -4.741  -2.343 -18.278 4.535   -5.959  CYS 25 H    polymer 1 1 408 ? ? ? 
PRD_000196 H187 H187 H 0 1 N N N -11.510 -7.208  -1.840 -18.648 3.740   -3.580  CYS 25 HA   polymer 1 1 409 ? ? ? 
PRD_000196 H188 H188 H 0 1 N N N -11.362 -6.970  0.566  -17.136 2.310   -2.848  CYS 25 HB2  polymer 1 1 410 ? ? ? 
PRD_000196 H189 H189 H 0 1 N N N -9.720  -7.169  -0.134 -16.043 2.727   -4.171  CYS 25 HB3  polymer 1 1 411 ? ? ? 
PRD_000196 H190 H190 H 0 1 N N N -13.572 -6.861  -1.526 -18.406 4.786   -1.380  HIS 26 H    polymer 1 1 412 ? ? ? 
PRD_000196 H191 H191 H 0 1 N N N -14.561 -4.153  -0.796 -16.828 7.259   -1.373  HIS 26 HA   polymer 1 1 413 ? ? ? 
PRD_000196 H192 H192 H 0 1 N N N -14.527 -4.486  -3.339 -19.853 7.192   -0.976  HIS 26 HB2  polymer 1 1 414 ? ? ? 
PRD_000196 H193 H193 H 0 1 N N N -15.761 -5.766  -3.083 -18.815 8.588   -0.600  HIS 26 HB3  polymer 1 1 415 ? ? ? 
PRD_000196 H194 H194 H 0 1 N N N -18.155 -5.009  -2.545 -20.308 6.805   -3.525  HIS 26 HD1  polymer 1 1 416 ? ? ? 
PRD_000196 H195 H195 H 0 1 N N N -15.456 -1.848  -2.889 -17.630 9.835   -2.716  HIS 26 HD2  polymer 1 1 417 ? ? ? 
PRD_000196 H196 H196 H 0 1 N N N -19.555 -2.906  -2.632 -19.984 7.960   -5.715  HIS 26 HE1  polymer 1 1 418 ? ? ? 
PRD_000196 H197 H197 H 0 1 N N N -17.906 -0.995  -2.843 -18.323 9.838   -5.212  HIS 26 HE2  polymer 1 1 419 ? ? ? 
PRD_000196 H198 H198 H 0 1 N N N -14.283 -6.250  0.885  -19.025 5.002   0.432   PHE 27 H    polymer 1 1 420 ? ? ? 
PRD_000196 H199 H199 H 0 1 N N N -16.725 -7.881  0.944  -17.144 5.338   2.680   PHE 27 HA   polymer 1 1 421 ? ? ? 
PRD_000196 H200 H200 H 0 1 N N N -14.450 -7.609  2.957  -20.181 5.546   2.874   PHE 27 HB2  polymer 1 1 422 ? ? ? 
PRD_000196 H201 H201 H 0 1 N N N -15.748 -8.850  2.972  -19.094 5.373   4.273   PHE 27 HB3  polymer 1 1 423 ? ? ? 
PRD_000196 H202 H202 H 0 1 N N N -15.936 -10.253 0.754  -20.330 7.612   1.672   PHE 27 HD1  polymer 1 1 424 ? ? ? 
PRD_000196 H203 H203 H 0 1 N N N -12.440 -8.144  1.953  -17.486 7.157   4.818   PHE 27 HD2  polymer 1 1 425 ? ? ? 
PRD_000196 H204 H204 H 0 1 N N N -14.570 -11.713 -0.661 -19.921 10.040  1.654   PHE 27 HE1  polymer 1 1 426 ? ? ? 
PRD_000196 H205 H205 H 0 1 N N N -11.069 -9.600  0.533  -17.077 9.585   4.800   PHE 27 HE2  polymer 1 1 427 ? ? ? 
PRD_000196 H206 H206 H 0 1 N N N -12.134 -11.389 -0.775 -18.291 11.026  3.214   PHE 27 HZ   polymer 1 1 428 ? ? ? 
PRD_000196 H207 H207 H 0 1 N N N -17.625 -8.081  3.356  -18.022 3.500   4.484   DBU 28 H    polymer 1 1 429 ? ? ? 
PRD_000196 H208 H208 H 0 1 N N N -20.344 -5.805  4.791  -17.153 -0.185  4.264   DBU 28 HB   polymer 1 1 430 ? ? ? 
PRD_000196 H209 H209 H 0 1 N N N -21.429 -6.928  2.946  -15.596 2.340   4.060   DBU 28 HG1  polymer 1 1 431 ? ? ? 
PRD_000196 H210 H210 H 0 1 N N N -19.933 -6.654  1.990  -16.267 2.203   5.703   DBU 28 HG2  polymer 1 1 432 ? ? ? 
PRD_000196 H211 H211 H 0 1 N N N -20.102 -8.136  2.991  -15.179 0.940   5.077   DBU 28 HG3  polymer 1 1 433 ? ? ? 
PRD_000196 H212 H212 H 0 1 N N N -16.875 -4.358  4.181  -18.692 -0.997  3.804   GLY 29 H    polymer 1 1 434 ? ? ? 
PRD_000196 H213 H213 H 0 1 N N N -16.290 -4.412  7.087  -21.509 -0.903  3.621   GLY 29 HA2  polymer 1 1 435 ? ? ? 
PRD_000196 H214 H214 H 0 1 N N N -15.414 -3.463  5.838  -20.844 -1.040  1.976   GLY 29 HA3  polymer 1 1 436 ? ? ? 
PRD_000196 H215 H215 H 0 1 N N N -18.880 -3.761  6.526  -22.263 -3.258  2.551   LYS 30 H    polymer 1 1 437 ? ? ? 
PRD_000196 H216 H216 H 0 1 N N N -19.025 -0.922  7.349  -20.181 -5.272  2.922   LYS 30 HA   polymer 1 1 438 ? ? ? 
PRD_000196 H217 H217 H 0 1 N N N -19.227 -0.779  4.939  -22.588 -5.056  4.784   LYS 30 HB2  polymer 1 1 439 ? ? ? 
PRD_000196 H218 H218 H 0 1 N N N -20.415 -2.126  4.914  -21.510 -6.468  4.688   LYS 30 HB3  polymer 1 1 440 ? ? ? 
PRD_000196 H219 H219 H 0 1 N N N -21.948 -0.672  6.300  -19.578 -5.035  5.292   LYS 30 HG2  polymer 1 1 441 ? ? ? 
PRD_000196 H220 H220 H 0 1 N N N -20.792 0.677   6.038  -20.657 -3.622  5.388   LYS 30 HG3  polymer 1 1 442 ? ? ? 
PRD_000196 H221 H221 H 0 1 N N N -21.117 0.567   3.635  -21.957 -4.738  7.181   LYS 30 HD2  polymer 1 1 443 ? ? ? 
PRD_000196 H222 H222 H 0 1 N N N -22.120 -0.915  3.795  -20.879 -6.151  7.084   LYS 30 HD3  polymer 1 1 444 ? ? ? 
PRD_000196 H223 H223 H 0 1 N N N -22.797 1.831   4.943  -18.947 -4.717  7.688   LYS 30 HE2  polymer 1 1 445 ? ? ? 
PRD_000196 H224 H224 H 0 1 N N N -23.491 1.121   3.447  -20.026 -3.305  7.785   LYS 30 HE3  polymer 1 1 446 ? ? ? 
PRD_000196 H225 H225 H 0 1 N N N -24.925 0.807   5.338  -21.237 -4.430  9.503   LYS 30 HZ1  polymer 1 1 447 ? ? ? 
PRD_000196 H226 H226 H 0 1 N N N -24.396 -0.641  4.800  -20.239 -5.738  9.414   LYS 30 HZ2  polymer 1 1 448 ? ? ? 
PRD_000196 H227 H227 H 0 1 N N N -23.765 0.005   6.161  -19.651 -4.286  9.925   LYS 30 HZ3  polymer 1 1 449 ? ? ? 
PRD_000196 H228 H228 H 0 1 N N N -20.861 -0.461  8.542  -21.511 -7.613  2.793   LYS 31 H    polymer 1 1 450 ? ? ? 
PRD_000196 H229 H229 H 0 1 N N N -22.479 -2.775  9.416  -23.042 -7.344  0.321   LYS 31 HA   polymer 1 1 451 ? ? ? 
PRD_000196 H230 H230 H 0 1 N N N -22.440 0.138   10.315 -22.185 -9.774  1.956   LYS 31 HB2  polymer 1 1 452 ? ? ? 
PRD_000196 H231 H231 H 0 1 N N N -23.465 -1.159  11.018 -23.037 -9.855  0.395   LYS 31 HB3  polymer 1 1 453 ? ? ? 
PRD_000196 H232 H232 H 0 1 N N N -21.381 -2.406  11.618 -21.186 -8.603  -0.680  LYS 31 HG2  polymer 1 1 454 ? ? ? 
PRD_000196 H233 H233 H 0 1 N N N -20.422 -1.003  11.036 -20.335 -8.521  0.881   LYS 31 HG3  polymer 1 1 455 ? ? ? 
PRD_000196 H234 H234 H 0 1 N N N -20.693 -0.918  13.477 -20.247 -10.998 0.962   LYS 31 HD2  polymer 1 1 456 ? ? ? 
PRD_000196 H235 H235 H 0 1 N N N -21.553 0.451   12.694 -21.098 -11.080 -0.599  LYS 31 HD3  polymer 1 1 457 ? ? ? 
PRD_000196 H236 H236 H 0 1 N N N -23.685 -0.741  12.899 -19.248 -9.827  -1.674  LYS 31 HE2  polymer 1 1 458 ? ? ? 
PRD_000196 H237 H237 H 0 1 N N N -22.844 -2.157  13.617 -18.396 -9.746  -0.113  LYS 31 HE3  polymer 1 1 459 ? ? ? 
PRD_000196 H238 H238 H 0 1 N N N -23.831 -0.756  15.285 -19.134 -12.205 -1.537  LYS 31 HZ1  polymer 1 1 460 ? ? ? 
PRD_000196 H239 H239 H 0 1 N N N -22.206 -0.746  15.445 -17.621 -11.557 -1.456  LYS 31 HZ2  polymer 1 1 461 ? ? ? 
PRD_000196 H240 H240 H 0 1 N N N -22.971 0.541   14.792 -18.345 -12.130 -0.092  LYS 31 HZ3  polymer 1 1 462 ? ? ? 
PRD_000196 H241 H241 H 0 1 N Y N -24.594 -0.109  7.428  -26.149 -8.776  1.644   LYS 31 HXT  polymer 1 1 463 ? ? ? 
# 
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_000196 C1   O1   DOUB N N 1   
PRD_000196 C1   C3   SING N N 2   
PRD_000196 C2   C3   SING N N 3   
PRD_000196 C2   H1   SING N N 4   
PRD_000196 C2   H2   SING N N 5   
PRD_000196 C2   H3   SING N N 6   
PRD_000196 O2   C3   SING N N 7   
PRD_000196 O2   H4   SING N N 8   
PRD_000196 C3   H5   SING N N 9   
PRD_000196 N1   C4   SING N N 10  
PRD_000196 N1   H6   SING N N 11  
PRD_000196 C4   C5   SING N N 12  
PRD_000196 C4   C6   SING N N 13  
PRD_000196 C4   H7   SING N N 14  
PRD_000196 C5   O3   DOUB N N 15  
PRD_000196 C6   H8   SING N N 16  
PRD_000196 C6   H9   SING N N 17  
PRD_000196 C6   H10  SING N N 18  
PRD_000196 N2   C7   SING N N 19  
PRD_000196 N2   H11  SING N N 20  
PRD_000196 C7   C8   DOUB N N 21  
PRD_000196 C7   C9   SING N N 22  
PRD_000196 C8   H12  SING N N 23  
PRD_000196 C8   H13  SING N N 24  
PRD_000196 C9   O4   DOUB N N 25  
PRD_000196 N3   C10  SING N N 26  
PRD_000196 N3   H14  SING N N 27  
PRD_000196 C10  C11  SING N N 28  
PRD_000196 C10  C12  SING N N 29  
PRD_000196 C10  H15  SING N N 30  
PRD_000196 C11  O5   DOUB N N 31  
PRD_000196 C12  C13  SING N N 32  
PRD_000196 C12  C14  SING N N 33  
PRD_000196 C12  H16  SING N N 34  
PRD_000196 C13  C15  SING N N 35  
PRD_000196 C13  H17  SING N N 36  
PRD_000196 C13  H18  SING N N 37  
PRD_000196 C14  H19  SING N N 38  
PRD_000196 C14  H20  SING N N 39  
PRD_000196 C14  H21  SING N N 40  
PRD_000196 C15  H22  SING N N 41  
PRD_000196 C15  H23  SING N N 42  
PRD_000196 C15  H24  SING N N 43  
PRD_000196 N4   C16  SING N N 44  
PRD_000196 N4   H25  SING N N 45  
PRD_000196 C16  C17  SING N N 46  
PRD_000196 C16  C18  SING N N 47  
PRD_000196 C16  H26  SING N N 48  
PRD_000196 C17  O6   DOUB N N 49  
PRD_000196 C18  C19  SING N N 50  
PRD_000196 C18  C20  SING N N 51  
PRD_000196 C18  H27  SING N N 52  
PRD_000196 C19  H28  SING N N 53  
PRD_000196 C19  H29  SING N N 54  
PRD_000196 C19  H30  SING N N 55  
PRD_000196 C20  H31  SING N N 56  
PRD_000196 C20  H32  SING N N 57  
PRD_000196 C20  H33  SING N N 58  
PRD_000196 N5   C21  SING N N 59  
PRD_000196 N5   H34  SING N N 60  
PRD_000196 C21  C22  SING N N 61  
PRD_000196 C21  C23  SING N N 62  
PRD_000196 C21  H35  SING N N 63  
PRD_000196 C22  O7   DOUB N N 64  
PRD_000196 C23  C24  SING N N 65  
PRD_000196 C23  H36  SING N N 66  
PRD_000196 C23  H37  SING N N 67  
PRD_000196 C24  C25  SING N N 68  
PRD_000196 C24  H38  SING N N 69  
PRD_000196 C24  H39  SING N N 70  
PRD_000196 C25  C26  SING N N 71  
PRD_000196 C25  H40  SING N N 72  
PRD_000196 C25  H41  SING N N 73  
PRD_000196 C26  N6   SING N N 74  
PRD_000196 C26  H42  SING N N 75  
PRD_000196 C26  H43  SING N N 76  
PRD_000196 N6   H44  SING N N 77  
PRD_000196 N6   H45  SING N N 78  
PRD_000196 N6   H46  SING N N 79  
PRD_000196 N7   C27  SING N N 80  
PRD_000196 N7   H47  SING N N 81  
PRD_000196 C27  C28  DOUB N Z 82  
PRD_000196 C27  C30  SING N N 83  
PRD_000196 C28  C29  SING N N 84  
PRD_000196 C28  H48  SING N N 85  
PRD_000196 C29  H49  SING N N 86  
PRD_000196 C29  H50  SING N N 87  
PRD_000196 C29  H51  SING N N 88  
PRD_000196 C30  O8   DOUB N N 89  
PRD_000196 N8   C31  SING N N 90  
PRD_000196 N8   H52  SING N N 91  
PRD_000196 C31  C32  DOUB N Z 92  
PRD_000196 C31  C34  SING N N 93  
PRD_000196 C32  C33  SING N N 94  
PRD_000196 C32  H53  SING N N 95  
PRD_000196 C33  H54  SING N N 96  
PRD_000196 C33  H55  SING N N 97  
PRD_000196 C33  H56  SING N N 98  
PRD_000196 C34  O9   DOUB N N 99  
PRD_000196 N9   C35  SING N N 100 
PRD_000196 N9   H57  SING N N 101 
PRD_000196 C35  C36  SING N N 102 
PRD_000196 C35  C37  SING N N 103 
PRD_000196 C35  H58  SING N N 104 
PRD_000196 C36  O10  DOUB N N 105 
PRD_000196 C37  C38  SING N N 106 
PRD_000196 C37  C39  SING N N 107 
PRD_000196 C37  H59  SING N N 108 
PRD_000196 C38  C40  SING N N 109 
PRD_000196 C38  H60  SING N N 110 
PRD_000196 C38  H61  SING N N 111 
PRD_000196 C39  H62  SING N N 112 
PRD_000196 C39  H63  SING N N 113 
PRD_000196 C39  H64  SING N N 114 
PRD_000196 C40  H65  SING N N 115 
PRD_000196 C40  H66  SING N N 116 
PRD_000196 C40  H67  SING N N 117 
PRD_000196 N10  C41  SING N N 118 
PRD_000196 N10  H68  SING N N 119 
PRD_000196 C41  C42  SING N N 120 
PRD_000196 C41  C43  SING N N 121 
PRD_000196 C41  H69  SING N N 122 
PRD_000196 C42  O11  DOUB N N 123 
PRD_000196 C43  C44  SING N N 124 
PRD_000196 C43  H70  SING N N 125 
PRD_000196 C43  H71  SING N N 126 
PRD_000196 C44  C45  SING N N 127 
PRD_000196 C44  H72  SING N N 128 
PRD_000196 C44  H73  SING N N 129 
PRD_000196 C45  C46  SING N N 130 
PRD_000196 C45  H74  SING N N 131 
PRD_000196 C45  H75  SING N N 132 
PRD_000196 C46  N11  SING N N 133 
PRD_000196 C46  H76  SING N N 134 
PRD_000196 C46  H77  SING N N 135 
PRD_000196 N11  H78  SING N N 136 
PRD_000196 N11  H79  SING N N 137 
PRD_000196 N11  H80  SING N N 138 
PRD_000196 N12  C47  SING N N 139 
PRD_000196 N12  H81  SING N N 140 
PRD_000196 C47  C48  SING N N 141 
PRD_000196 C47  C49  SING N N 142 
PRD_000196 C47  H82  SING N N 143 
PRD_000196 C48  O12  DOUB N N 144 
PRD_000196 C49  H83  SING N N 145 
PRD_000196 C49  H84  SING N N 146 
PRD_000196 C49  H85  SING N N 147 
PRD_000196 N13  C50  SING N N 148 
PRD_000196 N13  H86  SING N N 149 
PRD_000196 C50  C51  SING N N 150 
PRD_000196 C50  C52  SING N N 151 
PRD_000196 C50  H87  SING N N 152 
PRD_000196 C51  H88  SING N N 153 
PRD_000196 C51  H89  SING N N 154 
PRD_000196 C52  O13  DOUB N N 155 
PRD_000196 N14  C53  SING N N 156 
PRD_000196 N14  H90  SING N N 157 
PRD_000196 C53  C54  SING N N 158 
PRD_000196 C53  C55  SING N N 159 
PRD_000196 C53  H91  SING N N 160 
PRD_000196 C54  O14  DOUB N N 161 
PRD_000196 C55  C56  SING N N 162 
PRD_000196 C55  H92  SING N N 163 
PRD_000196 C55  H93  SING N N 164 
PRD_000196 C56  C57  SING N N 165 
PRD_000196 C56  H94  SING N N 166 
PRD_000196 C56  H95  SING N N 167 
PRD_000196 C57  C58  SING N N 168 
PRD_000196 C57  H96  SING N N 169 
PRD_000196 C57  H97  SING N N 170 
PRD_000196 C58  N15  SING N N 171 
PRD_000196 C58  H98  SING N N 172 
PRD_000196 C58  H99  SING N N 173 
PRD_000196 N15  H100 SING N N 174 
PRD_000196 N15  H101 SING N N 175 
PRD_000196 N15  H102 SING N N 176 
PRD_000196 N16  C59  SING N N 177 
PRD_000196 N16  H103 SING N N 178 
PRD_000196 C59  C60  SING N N 179 
PRD_000196 C59  C61  SING N N 180 
PRD_000196 C59  H104 SING N N 181 
PRD_000196 C60  O15  DOUB N N 182 
PRD_000196 C61  C62  SING N N 183 
PRD_000196 C61  H105 SING N N 184 
PRD_000196 C61  H106 SING N N 185 
PRD_000196 C62  C63  SING N N 186 
PRD_000196 C62  H107 SING N N 187 
PRD_000196 C62  H108 SING N N 188 
PRD_000196 C63  C64  SING N N 189 
PRD_000196 C63  H109 SING N N 190 
PRD_000196 C63  H110 SING N N 191 
PRD_000196 C64  N17  SING N N 192 
PRD_000196 C64  H111 SING N N 193 
PRD_000196 C64  H112 SING N N 194 
PRD_000196 N17  H113 SING N N 195 
PRD_000196 N17  H114 SING N N 196 
PRD_000196 N17  H115 SING N N 197 
PRD_000196 N18  C65  SING N N 198 
PRD_000196 N18  H116 SING N N 199 
PRD_000196 C65  C66  SING N N 200 
PRD_000196 C65  C67  SING N N 201 
PRD_000196 C65  H117 SING N N 202 
PRD_000196 C66  O16  DOUB N N 203 
PRD_000196 C67  C68  SING N N 204 
PRD_000196 C67  H118 SING N N 205 
PRD_000196 C67  H119 SING N N 206 
PRD_000196 C68  C69  SING N N 207 
PRD_000196 C68  C70  SING N N 208 
PRD_000196 C68  H120 SING N N 209 
PRD_000196 C69  H121 SING N N 210 
PRD_000196 C69  H122 SING N N 211 
PRD_000196 C69  H123 SING N N 212 
PRD_000196 C70  H124 SING N N 213 
PRD_000196 C70  H125 SING N N 214 
PRD_000196 C70  H126 SING N N 215 
PRD_000196 N19  C71  SING N N 216 
PRD_000196 N19  H127 SING N N 217 
PRD_000196 C71  C72  SING N N 218 
PRD_000196 C71  C73  SING N N 219 
PRD_000196 C71  H128 SING N N 220 
PRD_000196 C72  O17  DOUB N N 221 
PRD_000196 C73  S1   SING N N 222 
PRD_000196 C73  H129 SING N N 223 
PRD_000196 C73  H130 SING N N 224 
PRD_000196 N20  C74  SING N N 225 
PRD_000196 N20  H131 SING N N 226 
PRD_000196 C74  C75  SING N N 227 
PRD_000196 C74  C76  SING N N 228 
PRD_000196 C74  H132 SING N N 229 
PRD_000196 C75  O18  DOUB N N 230 
PRD_000196 C76  C77  SING N N 231 
PRD_000196 C76  H133 SING N N 232 
PRD_000196 C76  H134 SING N N 233 
PRD_000196 C77  C78  SING N N 234 
PRD_000196 C77  H135 SING N N 235 
PRD_000196 C77  H136 SING N N 236 
PRD_000196 C78  N21  SING N N 237 
PRD_000196 C78  H137 SING N N 238 
PRD_000196 C78  H138 SING N N 239 
PRD_000196 N21  C79  SING N N 240 
PRD_000196 N21  H139 SING N N 241 
PRD_000196 C79  N22  SING N N 242 
PRD_000196 C79  N23  DOUB N N 243 
PRD_000196 N22  H140 SING N N 244 
PRD_000196 N22  H141 SING N N 245 
PRD_000196 N23  H142 SING N N 246 
PRD_000196 N23  H143 SING N N 247 
PRD_000196 N24  C80  SING N N 248 
PRD_000196 N24  H144 SING N N 249 
PRD_000196 C80  C81  SING N N 250 
PRD_000196 C80  H145 SING N N 251 
PRD_000196 C80  H146 SING N N 252 
PRD_000196 C81  O19  DOUB N N 253 
PRD_000196 N25  C82  SING N N 254 
PRD_000196 N25  H147 SING N N 255 
PRD_000196 C82  C83  SING N N 256 
PRD_000196 C82  C84  SING N N 257 
PRD_000196 C82  H148 SING N N 258 
PRD_000196 C83  O20  DOUB N N 259 
PRD_000196 C84  C85  SING N N 260 
PRD_000196 C84  H149 SING N N 261 
PRD_000196 C84  H150 SING N N 262 
PRD_000196 C85  C86  DOUB Y N 263 
PRD_000196 C85  C87  SING Y N 264 
PRD_000196 C86  C88  SING Y N 265 
PRD_000196 C86  H151 SING N N 266 
PRD_000196 C87  C89  DOUB Y N 267 
PRD_000196 C87  H152 SING N N 268 
PRD_000196 C88  C90  DOUB Y N 269 
PRD_000196 C88  H153 SING N N 270 
PRD_000196 C89  C90  SING Y N 271 
PRD_000196 C89  H154 SING N N 272 
PRD_000196 C90  H155 SING N N 273 
PRD_000196 N26  C91  SING N N 274 
PRD_000196 C91  C92  SING N N 275 
PRD_000196 C91  C93  SING N N 276 
PRD_000196 C92  O21  DOUB N N 277 
PRD_000196 C93  C94  SING N N 278 
PRD_000196 N26  H156 SING N N 279 
PRD_000196 C91  H157 SING N N 280 
PRD_000196 C93  H158 SING N N 281 
PRD_000196 C94  H159 SING N N 282 
PRD_000196 C94  H160 SING N N 283 
PRD_000196 C94  H161 SING N N 284 
PRD_000196 N27  C95  SING N N 285 
PRD_000196 N27  H162 SING N N 286 
PRD_000196 C95  C96  SING N N 287 
PRD_000196 C95  C97  SING N N 288 
PRD_000196 C95  H163 SING N N 289 
PRD_000196 C96  O22  DOUB N N 290 
PRD_000196 C97  C98  SING N N 291 
PRD_000196 C97  H164 SING N N 292 
PRD_000196 C97  H165 SING N N 293 
PRD_000196 C98  C99  SING N N 294 
PRD_000196 C98  C100 SING N N 295 
PRD_000196 C98  H166 SING N N 296 
PRD_000196 C99  H167 SING N N 297 
PRD_000196 C99  H168 SING N N 298 
PRD_000196 C99  H169 SING N N 299 
PRD_000196 C100 H170 SING N N 300 
PRD_000196 C100 H171 SING N N 301 
PRD_000196 C100 H172 SING N N 302 
PRD_000196 N28  C101 SING N N 303 
PRD_000196 C101 C102 SING N N 304 
PRD_000196 C101 C103 SING N N 305 
PRD_000196 C102 O23  DOUB N N 306 
PRD_000196 C103 C104 SING N N 307 
PRD_000196 N28  H173 SING N N 308 
PRD_000196 C101 H174 SING N N 309 
PRD_000196 C103 H175 SING N N 310 
PRD_000196 C104 H176 SING N N 311 
PRD_000196 C104 H177 SING N N 312 
PRD_000196 C104 H178 SING N N 313 
PRD_000196 N29  C105 SING N N 314 
PRD_000196 N29  H179 SING N N 315 
PRD_000196 C105 C106 SING N N 316 
PRD_000196 C105 C107 SING N N 317 
PRD_000196 C105 H180 SING N N 318 
PRD_000196 C106 O24  DOUB N N 319 
PRD_000196 C107 S2   SING N N 320 
PRD_000196 C107 H181 SING N N 321 
PRD_000196 C107 H182 SING N N 322 
PRD_000196 N30  C108 SING N N 323 
PRD_000196 N30  H183 SING N N 324 
PRD_000196 C108 C109 SING N N 325 
PRD_000196 C108 H184 SING N N 326 
PRD_000196 C108 H185 SING N N 327 
PRD_000196 C109 O25  DOUB N N 328 
PRD_000196 N31  C110 SING N N 329 
PRD_000196 N31  H186 SING N N 330 
PRD_000196 C110 C111 SING N N 331 
PRD_000196 C110 C112 SING N N 332 
PRD_000196 C110 H187 SING N N 333 
PRD_000196 C111 O26  DOUB N N 334 
PRD_000196 C112 S3   SING N N 335 
PRD_000196 C112 H188 SING N N 336 
PRD_000196 C112 H189 SING N N 337 
PRD_000196 N32  C113 SING N N 338 
PRD_000196 N32  H190 SING N N 339 
PRD_000196 C113 C114 SING N N 340 
PRD_000196 C113 C115 SING N N 341 
PRD_000196 C113 H191 SING N N 342 
PRD_000196 C114 O27  DOUB N N 343 
PRD_000196 C115 C116 SING N N 344 
PRD_000196 C115 H192 SING N N 345 
PRD_000196 C115 H193 SING N N 346 
PRD_000196 C116 N33  SING Y N 347 
PRD_000196 C116 C117 DOUB Y N 348 
PRD_000196 N33  C118 DOUB Y N 349 
PRD_000196 N33  H194 SING N N 350 
PRD_000196 C117 N34  SING Y N 351 
PRD_000196 C117 H195 SING N N 352 
PRD_000196 C118 N34  SING Y N 353 
PRD_000196 C118 H196 SING N N 354 
PRD_000196 N34  H197 SING N N 355 
PRD_000196 N35  C119 SING N N 356 
PRD_000196 N35  H198 SING N N 357 
PRD_000196 C119 C120 SING N N 358 
PRD_000196 C119 C121 SING N N 359 
PRD_000196 C119 H199 SING N N 360 
PRD_000196 C120 O28  DOUB N N 361 
PRD_000196 C121 C122 SING N N 362 
PRD_000196 C121 H200 SING N N 363 
PRD_000196 C121 H201 SING N N 364 
PRD_000196 C122 C123 DOUB Y N 365 
PRD_000196 C122 C124 SING Y N 366 
PRD_000196 C123 C125 SING Y N 367 
PRD_000196 C123 H202 SING N N 368 
PRD_000196 C124 C126 DOUB Y N 369 
PRD_000196 C124 H203 SING N N 370 
PRD_000196 C125 C127 DOUB Y N 371 
PRD_000196 C125 H204 SING N N 372 
PRD_000196 C126 C127 SING Y N 373 
PRD_000196 C126 H205 SING N N 374 
PRD_000196 C127 H206 SING N N 375 
PRD_000196 N36  C128 SING N N 376 
PRD_000196 N36  H207 SING N N 377 
PRD_000196 C128 C129 DOUB N Z 378 
PRD_000196 C128 C131 SING N N 379 
PRD_000196 C129 C130 SING N N 380 
PRD_000196 C129 H208 SING N N 381 
PRD_000196 C130 H209 SING N N 382 
PRD_000196 C130 H210 SING N N 383 
PRD_000196 C130 H211 SING N N 384 
PRD_000196 C131 O29  DOUB N N 385 
PRD_000196 N37  C132 SING N N 386 
PRD_000196 N37  H212 SING N N 387 
PRD_000196 C132 C133 SING N N 388 
PRD_000196 C132 H213 SING N N 389 
PRD_000196 C132 H214 SING N N 390 
PRD_000196 C133 O30  DOUB N N 391 
PRD_000196 N38  C134 SING N N 392 
PRD_000196 N38  H215 SING N N 393 
PRD_000196 C134 C135 SING N N 394 
PRD_000196 C134 C136 SING N N 395 
PRD_000196 C134 H216 SING N N 396 
PRD_000196 C135 O31  DOUB N N 397 
PRD_000196 C136 C137 SING N N 398 
PRD_000196 C136 H217 SING N N 399 
PRD_000196 C136 H218 SING N N 400 
PRD_000196 C137 C138 SING N N 401 
PRD_000196 C137 H219 SING N N 402 
PRD_000196 C137 H220 SING N N 403 
PRD_000196 C138 C139 SING N N 404 
PRD_000196 C138 H221 SING N N 405 
PRD_000196 C138 H222 SING N N 406 
PRD_000196 C139 N39  SING N N 407 
PRD_000196 C139 H223 SING N N 408 
PRD_000196 C139 H224 SING N N 409 
PRD_000196 N39  H225 SING N N 410 
PRD_000196 N39  H226 SING N N 411 
PRD_000196 N39  H227 SING N N 412 
PRD_000196 N40  C140 SING N N 413 
PRD_000196 N40  H228 SING N N 414 
PRD_000196 C140 C141 SING N N 415 
PRD_000196 C140 C142 SING N N 416 
PRD_000196 C140 H229 SING N N 417 
PRD_000196 C141 O32  DOUB N N 418 
PRD_000196 C141 O33  SING N N 419 
PRD_000196 C142 C143 SING N N 420 
PRD_000196 C142 H230 SING N N 421 
PRD_000196 C142 H231 SING N N 422 
PRD_000196 C143 C144 SING N N 423 
PRD_000196 C143 H232 SING N N 424 
PRD_000196 C143 H233 SING N N 425 
PRD_000196 C144 C145 SING N N 426 
PRD_000196 C144 H234 SING N N 427 
PRD_000196 C144 H235 SING N N 428 
PRD_000196 C145 N41  SING N N 429 
PRD_000196 C145 H236 SING N N 430 
PRD_000196 C145 H237 SING N N 431 
PRD_000196 N41  H238 SING N N 432 
PRD_000196 N41  H239 SING N N 433 
PRD_000196 N41  H240 SING N N 434 
PRD_000196 O33  H241 SING N N 435 
PRD_000196 C1   N1   SING N N 436 
PRD_000196 C5   N2   SING N N 437 
PRD_000196 C9   N3   SING N N 438 
PRD_000196 C22  N7   SING N N 439 
PRD_000196 C30  N8   SING N N 440 
PRD_000196 C34  N9   SING N N 441 
PRD_000196 C48  N13  SING N N 442 
PRD_000196 C51  S1   SING N N 443 
PRD_000196 C52  N14  SING N N 444 
PRD_000196 C83  N26  SING N N 445 
PRD_000196 C93  S2   SING N N 446 
PRD_000196 C92  N27  SING N N 447 
PRD_000196 C96  N28  SING N N 448 
PRD_000196 C103 S3   SING N N 449 
PRD_000196 C102 N29  SING N N 450 
PRD_000196 C120 N36  SING N N 451 
PRD_000196 C131 N37  SING N N 452 
PRD_000196 C11  N4   SING N N 453 
PRD_000196 C17  N5   SING N N 454 
PRD_000196 C36  N10  SING N N 455 
PRD_000196 C42  N12  SING N N 456 
PRD_000196 C54  N16  SING N N 457 
PRD_000196 C60  N18  SING N N 458 
PRD_000196 C66  N19  SING N N 459 
PRD_000196 C72  N20  SING N N 460 
PRD_000196 C75  N24  SING N N 461 
PRD_000196 C81  N25  SING N N 462 
PRD_000196 C106 N30  SING N N 463 
PRD_000196 C109 N31  SING N N 464 
PRD_000196 C111 N32  SING N N 465 
PRD_000196 C114 N35  SING N N 466 
PRD_000196 C133 N38  SING N N 467 
PRD_000196 C135 N40  SING N N 468 
# 
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_000196 InChI            InChI                1.03  
;InChI=1S/C145H233N41O33S3/c1-20-79(12)113(184-125(199)92(24-5)167-124(198)91(23-4)168-128(202)98(52-35-41-59-150)172-139(213)112(78(10)11)182-141(215)114(80(13)21-2)183-119(193)83(16)160-117(191)81(14)161-120(194)84(17)187)140(214)173-95(49-32-38-56-147)126(200)162-82(15)118(192)179-105-71-220-72-106(180-131(205)100(62-76(6)7)175-130(204)97(51-34-40-58-149)170-129(203)96(171-136(105)210)50-33-39-57-148)137(211)169-93(54-43-61-155-145(152)153)122(196)157-69-110(189)164-102(64-87-44-27-25-28-45-87)135(209)186-115-85(18)221-73-107-123(197)158-70-111(190)165-108(74-222-86(19)116(143(217)181-107)185-134(208)101(63-77(8)9)178-142(115)216)138(212)177-104(66-89-67-154-75-159-89)133(207)176-103(65-88-46-29-26-30-47-88)132(206)166-90(22-3)121(195)156-68-109(188)163-94(48-31-37-55-146)127(201)174-99(144(218)219)53-36-42-60-151/h22-30,44-47,67,75-82,84-86,93-108,112-116,187H,16,20-21,31-43,48-66,68-74,146-151H2,1-15,17-19H3,(H,154,159)(H,156,195)(H,157,196)(H,158,197)(H,160,191)(H,161,194)(H,162,200)(H,163,188)(H,164,189)(H,165,190)(H,166,206)(H,167,198)(H,168,202)(H,169,211)(H,170,203)(H,171,210)(H,172,213)(H,173,214)(H,174,201)(H,175,204)(H,176,207)(H,177,212)(H,178,216)(H,179,192)(H,180,205)(H,181,217)(H,182,215)(H,183,193)(H,184,199)(H,185,208)(H,186,209)(H,218,219)(H4,152,153,155)/p+8/b90-22-,91-23-,92-24-/t79-,80-,81-,82-,84-,85+,86+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,112-,113-,114-,115+,116+/m0/s1
;
PRD_000196 InChIKey         InChI                1.03  NUJCEAGNKAOTSZ-RXWSLEEHSA-V 
PRD_000196 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N\C(=C/C)C(=O)N\C(=C/C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC1=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@@H](C)SC[C@@H]4NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC3=O)[C@@H](C)SC[C@H](NC(=O)CNC4=O)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N\C(=C/C)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O" 
PRD_000196 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)C(=C)NC(=O)[CH](C)NC(=O)[CH](C)O)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)NC(=CC)C(=O)NC(=CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(=O)N[CH]1CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH]3[CH](C)SC[CH]4NC(=O)[CH](NC(=O)[CH](CC(C)C)NC3=O)[CH](C)SC[CH](NC(=O)CNC4=O)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O" 
PRD_000196 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3C(SC[C@H]4C(=O)NCC(=O)N[C@@H](CSC([C@H](C(=O)N4)NC(=O)[C@@H](NC3=O)CC(C)C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)/C(=C/C)/NC(=O)/C(=C/C)/NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O" 
PRD_000196 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC3C(SCC4C(=O)NCC(=O)NC(CSC(C(C(=O)N4)NC(=O)C(NC3=O)CC(C)C)C)C(=O)NC(Cc5c[nH]c[nH+]5)C(=O)NC(Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(=CC)NC(=O)C(=CC)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C)O" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000196 
_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)-6-azaniumyl-2-[2-[[(Z)-2-[[(2S)-2-[[(2S)-2-[[(1R,7R,11S,14S,17S)-17-[[(2S)-2-[2-[[(2S)-2-[[(3R,6S,9S,12S,15S)-15-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S,3S)-2-[[(Z)-2-[[(Z)-2-[[(2S)-6-azaniumyl-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[[(2S)-2-oxidanylpropanoyl]amino]propanoyl]amino]prop-2-enoylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-9,12-bis(4-azaniumylbutyl)-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-10,18-dimethyl-14-(2-methylpropyl)-2,5,13,16,22-pentakis(oxidanylidene)-9,19-dithia-3,6,12,15,21-pentazabicyclo[9.9.2]docosan-7-yl]carbonylamino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]but-2-enoyl]amino]ethanoylamino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium
;
# 
