data_PRDCC_000752
# 
_chem_comp.id                                    PRD_000752 
_chem_comp.name                                  "CIRCULIN A" 
_chem_comp.formula                               "C134 H211 N38 O38 S6" 
_chem_comp.formula_weight                        3154.731 
_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_000752 N1   N1   N 0 1 N N N 4.231   1.693   -6.088  4.231   1.693   -6.088  CYS 1  N    polymer 1 1 1   ? ? ? 
PRD_000752 C1   C1   C 0 1 N N R 4.924   0.473   -5.576  4.924   0.473   -5.576  CYS 1  CA   polymer 1 1 2   ? ? ? 
PRD_000752 C2   C2   C 0 1 N N N 4.144   -0.755  -6.050  4.144   -0.755  -6.050  CYS 1  C    polymer 1 1 3   ? ? ? 
PRD_000752 O1   O1   O 0 1 N N N 4.730   -1.718  -6.507  4.730   -1.718  -6.507  CYS 1  O    polymer 1 1 4   ? ? ? 
PRD_000752 C3   C3   C 0 1 N N N 4.951   0.534   -4.052  4.951   0.534   -4.052  CYS 1  CB   polymer 1 1 5   ? ? ? 
PRD_000752 S1   S1   S 0 1 N N N 6.443   1.111   -3.208  6.443   1.111   -3.208  CYS 1  SG   polymer 1 1 6   ? ? ? 
PRD_000752 N2   N2   N 0 1 N N N 2.840   -0.675  -5.919  2.840   -0.675  -5.919  GLY 2  N    polymer 1 1 7   ? ? ? 
PRD_000752 C4   C4   C 0 1 N N N 1.968   -1.800  -6.343  1.968   -1.800  -6.343  GLY 2  CA   polymer 1 1 8   ? ? ? 
PRD_000752 C5   C5   C 0 1 N N N 0.644   -1.265  -6.874  0.644   -1.265  -6.874  GLY 2  C    polymer 1 1 9   ? ? ? 
PRD_000752 O2   O2   O 0 1 N N N 0.513   -1.024  -8.059  0.513   -1.024  -8.059  GLY 2  O    polymer 1 1 10  ? ? ? 
PRD_000752 N3   N3   N 0 1 N N N -0.285  -1.088  -5.966  -0.285  -1.088  -5.966  GLU 3  N    polymer 1 1 11  ? ? ? 
PRD_000752 C6   C6   C 0 1 N N S -1.655  -0.577  -6.314  -1.655  -0.577  -6.314  GLU 3  CA   polymer 1 1 12  ? ? ? 
PRD_000752 C7   C7   C 0 1 N N N -2.597  -0.575  -5.102  -2.597  -0.575  -5.102  GLU 3  C    polymer 1 1 13  ? ? ? 
PRD_000752 O3   O3   O 0 1 N N N -2.192  -0.823  -3.985  -2.192  -0.823  -3.985  GLU 3  O    polymer 1 1 14  ? ? ? 
PRD_000752 C8   C8   C 0 1 N N N -2.298  -1.462  -7.404  -2.298  -1.462  -7.404  GLU 3  CB   polymer 1 1 15  ? ? ? 
PRD_000752 C9   C9   C 0 1 N N N -3.075  -0.596  -8.427  -3.075  -0.596  -8.427  GLU 3  CG   polymer 1 1 16  ? ? ? 
PRD_000752 C10  C10  C 0 1 N N N -4.412  -1.283  -8.754  -4.412  -1.283  -8.754  GLU 3  CD   polymer 1 1 17  ? ? ? 
PRD_000752 O4   O4   O 0 1 N N N -5.322  -1.109  -7.959  -5.322  -1.109  -7.959  GLU 3  OE1  polymer 1 1 18  ? ? ? 
PRD_000752 O5   O5   O 0 1 N N N -4.452  -1.945  -9.778  -4.452  -1.945  -9.778  GLU 3  OE2  polymer 1 1 19  ? ? ? 
PRD_000752 N4   N4   N 0 1 N N N -3.846  -0.301  -5.383  -3.846  -0.301  -5.383  SER 4  N    polymer 1 1 20  ? ? ? 
PRD_000752 C11  C11  C 0 1 N N S -4.897  -0.254  -4.328  -4.897  -0.254  -4.328  SER 4  CA   polymer 1 1 21  ? ? ? 
PRD_000752 C12  C12  C 0 1 N N N -4.917  -1.468  -3.407  -4.917  -1.468  -3.407  SER 4  C    polymer 1 1 22  ? ? ? 
PRD_000752 O6   O6   O 0 1 N N N -4.606  -2.579  -3.793  -4.606  -2.579  -3.793  SER 4  O    polymer 1 1 23  ? ? ? 
PRD_000752 C13  C13  C 0 1 N N N -6.282  -0.118  -4.980  -6.282  -0.118  -4.980  SER 4  CB   polymer 1 1 24  ? ? ? 
PRD_000752 O7   O7   O 0 1 N N N -6.136  0.861   -6.001  -6.136  0.861   -6.001  SER 4  OG   polymer 1 1 25  ? ? ? 
PRD_000752 N5   N5   N 0 1 N N N -5.298  -1.160  -2.198  -5.298  -1.160  -2.198  CYS 5  N    polymer 1 1 26  ? ? ? 
PRD_000752 C14  C14  C 0 1 N N R -5.403  -2.156  -1.101  -5.403  -2.156  -1.101  CYS 5  CA   polymer 1 1 27  ? ? ? 
PRD_000752 C15  C15  C 0 1 N N N -6.791  -2.090  -0.446  -6.791  -2.090  -0.446  CYS 5  C    polymer 1 1 28  ? ? ? 
PRD_000752 O8   O8   O 0 1 N N N -6.941  -2.257  0.751   -6.941  -2.257  0.751   CYS 5  O    polymer 1 1 29  ? ? ? 
PRD_000752 C16  C16  C 0 1 N N N -4.270  -1.827  -0.118  -4.270  -1.827  -0.118  CYS 5  CB   polymer 1 1 30  ? ? ? 
PRD_000752 S2   S2   S 0 1 N N N -3.814  -0.078  -0.005  -3.814  -0.078  -0.005  CYS 5  SG   polymer 1 1 31  ? ? ? 
PRD_000752 N6   N6   N 0 1 N N N -7.771  -1.848  -1.276  -7.771  -1.848  -1.276  VAL 6  N    polymer 1 1 32  ? ? ? 
PRD_000752 C17  C17  C 0 1 N N S -9.187  -1.749  -0.802  -9.187  -1.749  -0.802  VAL 6  CA   polymer 1 1 33  ? ? ? 
PRD_000752 C18  C18  C 0 1 N N N -9.678  -3.113  -0.293  -9.678  -3.113  -0.293  VAL 6  C    polymer 1 1 34  ? ? ? 
PRD_000752 O9   O9   O 0 1 N N N -10.054 -3.248  0.856   -10.054 -3.248  0.856   VAL 6  O    polymer 1 1 35  ? ? ? 
PRD_000752 C19  C19  C 0 1 N N N -10.069 -1.256  -1.984  -10.069 -1.256  -1.984  VAL 6  CB   polymer 1 1 36  ? ? ? 
PRD_000752 C20  C20  C 0 1 N N N -11.550 -1.167  -1.547  -11.550 -1.167  -1.547  VAL 6  CG1  polymer 1 1 37  ? ? ? 
PRD_000752 C21  C21  C 0 1 N N N -9.600  0.146   -2.423  -9.600  0.146   -2.423  VAL 6  CG2  polymer 1 1 38  ? ? ? 
PRD_000752 N7   N7   N 0 1 N N N -9.655  -4.079  -1.174  -9.655  -4.079  -1.174  TRP 7  N    polymer 1 1 39  ? ? ? 
PRD_000752 C22  C22  C 0 1 N N S -10.104 -5.456  -0.826  -10.104 -5.456  -0.826  TRP 7  CA   polymer 1 1 40  ? ? ? 
PRD_000752 C23  C23  C 0 1 N N N -9.160  -6.130  0.177   -9.160  -6.130  0.177   TRP 7  C    polymer 1 1 41  ? ? ? 
PRD_000752 O10  O10  O 0 1 N N N -9.599  -6.641  1.188   -9.599  -6.641  1.188   TRP 7  O    polymer 1 1 42  ? ? ? 
PRD_000752 C24  C24  C 0 1 N N N -10.178 -6.279  -2.120  -10.178 -6.279  -2.120  TRP 7  CB   polymer 1 1 43  ? ? ? 
PRD_000752 C25  C25  C 0 1 Y N N -11.032 -7.531  -1.875  -11.032 -7.531  -1.875  TRP 7  CG   polymer 1 1 44  ? ? ? 
PRD_000752 C26  C26  C 0 1 Y N N -10.560 -8.812  -1.790  -10.560 -8.812  -1.790  TRP 7  CD1  polymer 1 1 45  ? ? ? 
PRD_000752 C27  C27  C 0 1 Y N N -12.386 -7.557  -1.703  -12.386 -7.557  -1.703  TRP 7  CD2  polymer 1 1 46  ? ? ? 
PRD_000752 N8   N8   N 0 1 Y N N -11.633 -9.535  -1.574  -11.633 -9.535  -1.574  TRP 7  NE1  polymer 1 1 47  ? ? ? 
PRD_000752 C28  C28  C 0 1 Y N N -12.774 -8.882  -1.506  -12.774 -8.882  -1.506  TRP 7  CE2  polymer 1 1 48  ? ? ? 
PRD_000752 C29  C29  C 0 1 Y N N -13.346 -6.545  -1.698  -13.346 -6.545  -1.698  TRP 7  CE3  polymer 1 1 49  ? ? ? 
PRD_000752 C30  C30  C 0 1 Y N N -14.116 -9.193  -1.304  -14.116 -9.193  -1.304  TRP 7  CZ2  polymer 1 1 50  ? ? ? 
PRD_000752 C31  C31  C 0 1 Y N N -14.689 -6.858  -1.495  -14.689 -6.858  -1.495  TRP 7  CZ3  polymer 1 1 51  ? ? ? 
PRD_000752 C32  C32  C 0 1 Y N N -15.073 -8.181  -1.297  -15.073 -8.181  -1.297  TRP 7  CH2  polymer 1 1 52  ? ? ? 
PRD_000752 N9   N9   N 0 1 N N N -7.894  -6.103  -0.151  -7.894  -6.103  -0.151  ILE 8  N    polymer 1 1 53  ? ? ? 
PRD_000752 C33  C33  C 0 1 N N S -6.842  -6.712  0.708   -6.842  -6.712  0.708   ILE 8  CA   polymer 1 1 54  ? ? ? 
PRD_000752 C34  C34  C 0 1 N N N -5.664  -5.733  0.898   -5.664  -5.733  0.898   ILE 8  C    polymer 1 1 55  ? ? ? 
PRD_000752 O11  O11  O 0 1 N N N -5.434  -4.899  0.045   -5.434  -4.899  0.045   ILE 8  O    polymer 1 1 56  ? ? ? 
PRD_000752 C35  C35  C 0 1 N N S -6.328  -8.033  0.049   -6.328  -8.033  0.049   ILE 8  CB   polymer 1 1 57  ? ? ? 
PRD_000752 C36  C36  C 0 1 N N N -6.455  -8.037  -1.510  -6.455  -8.037  -1.510  ILE 8  CG1  polymer 1 1 58  ? ? ? 
PRD_000752 C37  C37  C 0 1 N N N -7.137  -9.220  0.611   -7.137  -9.220  0.611   ILE 8  CG2  polymer 1 1 59  ? ? ? 
PRD_000752 C38  C38  C 0 1 N N N -5.542  -6.969  -2.145  -5.542  -6.969  -2.145  ILE 8  CD1  polymer 1 1 60  ? ? ? 
PRD_000752 N10  N10  N 0 1 N N N -4.946  -5.845  1.995   -4.946  -5.845  1.995   PRO 9  N    polymer 1 1 61  ? ? ? 
PRD_000752 C39  C39  C 0 1 N N S -3.691  -5.066  2.226   -3.691  -5.066  2.226   PRO 9  CA   polymer 1 1 62  ? ? ? 
PRD_000752 C40  C40  C 0 1 N N N -2.534  -5.626  1.379   -2.534  -5.626  1.379   PRO 9  C    polymer 1 1 63  ? ? ? 
PRD_000752 O12  O12  O 0 1 N N N -2.638  -6.699  0.816   -2.638  -6.699  0.816   PRO 9  O    polymer 1 1 64  ? ? ? 
PRD_000752 C41  C41  C 0 1 N N N -3.418  -5.172  3.721   -3.418  -5.172  3.721   PRO 9  CB   polymer 1 1 65  ? ? ? 
PRD_000752 C42  C42  C 0 1 N N N -4.224  -6.383  4.227   -4.224  -6.383  4.227   PRO 9  CG   polymer 1 1 66  ? ? ? 
PRD_000752 C43  C43  C 0 1 N N N -5.267  -6.741  3.149   -5.267  -6.741  3.149   PRO 9  CD   polymer 1 1 67  ? ? ? 
PRD_000752 N11  N11  N 0 1 N N N -1.467  -4.868  1.323   -1.467  -4.868  1.323   CYS 10 N    polymer 1 1 68  ? ? ? 
PRD_000752 C44  C44  C 0 1 N N R -0.259  -5.281  0.539   -0.259  -5.281  0.539   CYS 10 CA   polymer 1 1 69  ? ? ? 
PRD_000752 C45  C45  C 0 1 N N N 0.664   -6.157  1.402   0.664   -6.157  1.402   CYS 10 C    polymer 1 1 70  ? ? ? 
PRD_000752 O13  O13  O 0 1 N N N 0.393   -6.392  2.564   0.393   -6.392  2.564   CYS 10 O    polymer 1 1 71  ? ? ? 
PRD_000752 C46  C46  C 0 1 N N N 0.493   -4.015  0.076   0.493   -4.015  0.076   CYS 10 CB   polymer 1 1 72  ? ? ? 
PRD_000752 S3   S3   S 0 1 N N N -0.193  -2.400  0.524   -0.193  -2.400  0.524   CYS 10 SG   polymer 1 1 73  ? ? ? 
PRD_000752 N12  N12  N 0 1 N N N 1.730   -6.609  0.789   1.730   -6.609  0.789   ILE 11 N    polymer 1 1 74  ? ? ? 
PRD_000752 C47  C47  C 0 1 N N S 2.737   -7.473  1.474   2.737   -7.473  1.474   ILE 11 CA   polymer 1 1 75  ? ? ? 
PRD_000752 C48  C48  C 0 1 N N N 4.100   -6.779  1.364   4.100   -6.779  1.364   ILE 11 C    polymer 1 1 76  ? ? ? 
PRD_000752 O14  O14  O 0 1 N N N 4.587   -6.220  2.328   4.587   -6.220  2.328   ILE 11 O    polymer 1 1 77  ? ? ? 
PRD_000752 C49  C49  C 0 1 N N S 2.769   -8.878  0.787   2.769   -8.878  0.787   ILE 11 CB   polymer 1 1 78  ? ? ? 
PRD_000752 C50  C50  C 0 1 N N N 2.406   -8.813  -0.736  2.406   -8.813  -0.736  ILE 11 CG1  polymer 1 1 79  ? ? ? 
PRD_000752 C51  C51  C 0 1 N N N 1.769   -9.806  1.507   1.769   -9.806  1.507   ILE 11 CG2  polymer 1 1 80  ? ? ? 
PRD_000752 C52  C52  C 0 1 N N N 3.247   -9.843  -1.509  3.247   -9.843  -1.509  ILE 11 CD1  polymer 1 1 81  ? ? ? 
PRD_000752 N13  N13  N 0 1 N N N 4.675   -6.832  0.189   4.675   -6.832  0.189   SER 12 N    polymer 1 1 82  ? ? ? 
PRD_000752 C53  C53  C 0 1 N N S 5.999   -6.197  -0.064  5.999   -6.197  -0.064  SER 12 CA   polymer 1 1 83  ? ? ? 
PRD_000752 C54  C54  C 0 1 N N N 5.878   -4.681  0.121   5.878   -4.681  0.121   SER 12 C    polymer 1 1 84  ? ? ? 
PRD_000752 O15  O15  O 0 1 N N N 6.737   -4.046  0.701   6.737   -4.046  0.701   SER 12 O    polymer 1 1 85  ? ? ? 
PRD_000752 C55  C55  C 0 1 N N N 6.426   -6.524  -1.494  6.426   -6.524  -1.494  SER 12 CB   polymer 1 1 86  ? ? ? 
PRD_000752 O16  O16  O 0 1 N N N 6.641   -7.928  -1.479  6.641   -7.928  -1.479  SER 12 OG   polymer 1 1 87  ? ? ? 
PRD_000752 N14  N14  N 0 1 N N N 4.791   -4.159  -0.391  4.791   -4.159  -0.391  ALA 13 N    polymer 1 1 88  ? ? ? 
PRD_000752 C56  C56  C 0 1 N N S 4.507   -2.701  -0.302  4.507   -2.701  -0.302  ALA 13 CA   polymer 1 1 89  ? ? ? 
PRD_000752 C57  C57  C 0 1 N N N 3.910   -2.315  1.066   3.910   -2.315  1.066   ALA 13 C    polymer 1 1 90  ? ? ? 
PRD_000752 O17  O17  O 0 1 N N N 3.429   -1.212  1.240   3.429   -1.212  1.240   ALA 13 O    polymer 1 1 91  ? ? ? 
PRD_000752 C58  C58  C 0 1 N N N 3.536   -2.337  -1.436  3.536   -2.337  -1.436  ALA 13 CB   polymer 1 1 92  ? ? ? 
PRD_000752 N15  N15  N 0 1 N N N 3.958   -3.238  1.996   3.958   -3.238  1.996   ALA 14 N    polymer 1 1 93  ? ? ? 
PRD_000752 C59  C59  C 0 1 N N S 3.413   -2.982  3.366   3.413   -2.982  3.366   ALA 14 CA   polymer 1 1 94  ? ? ? 
PRD_000752 C60  C60  C 0 1 N N N 4.557   -2.473  4.252   4.557   -2.473  4.252   ALA 14 C    polymer 1 1 95  ? ? ? 
PRD_000752 O18  O18  O 0 1 N N N 4.432   -1.455  4.905   4.432   -1.455  4.905   ALA 14 O    polymer 1 1 96  ? ? ? 
PRD_000752 C61  C61  C 0 1 N N N 2.840   -4.289  3.931   2.840   -4.289  3.931   ALA 14 CB   polymer 1 1 97  ? ? ? 
PRD_000752 N16  N16  N 0 1 N N N 5.642   -3.209  4.239   5.642   -3.209  4.239   LEU 15 N    polymer 1 1 98  ? ? ? 
PRD_000752 C62  C62  C 0 1 N N S 6.840   -2.843  5.047   6.840   -2.843  5.047   LEU 15 CA   polymer 1 1 99  ? ? ? 
PRD_000752 C63  C63  C 0 1 N N N 7.534   -1.608  4.451   7.534   -1.608  4.451   LEU 15 C    polymer 1 1 100 ? ? ? 
PRD_000752 O19  O19  O 0 1 N N N 7.551   -0.561  5.072   7.551   -0.561  5.072   LEU 15 O    polymer 1 1 101 ? ? ? 
PRD_000752 C64  C64  C 0 1 N N N 7.832   -4.050  5.089   7.832   -4.050  5.089   LEU 15 CB   polymer 1 1 102 ? ? ? 
PRD_000752 C65  C65  C 0 1 N N N 7.877   -4.834  3.739   7.877   -4.834  3.739   LEU 15 CG   polymer 1 1 103 ? ? ? 
PRD_000752 C66  C66  C 0 1 N N N 9.338   -4.993  3.266   9.338   -4.993  3.266   LEU 15 CD1  polymer 1 1 104 ? ? ? 
PRD_000752 C67  C67  C 0 1 N N N 7.245   -6.229  3.923   7.245   -6.229  3.923   LEU 15 CD2  polymer 1 1 105 ? ? ? 
PRD_000752 N17  N17  N 0 1 N N N 8.079   -1.766  3.270   8.079   -1.766  3.270   GLY 16 N    polymer 1 1 106 ? ? ? 
PRD_000752 C68  C68  C 0 1 N N N 8.782   -0.645  2.577   8.782   -0.645  2.577   GLY 16 CA   polymer 1 1 107 ? ? ? 
PRD_000752 C69  C69  C 0 1 N N N 7.781   0.481   2.322   7.781   0.481   2.322   GLY 16 C    polymer 1 1 108 ? ? ? 
PRD_000752 O20  O20  O 0 1 N N N 7.791   1.489   3.001   7.791   1.489   3.001   GLY 16 O    polymer 1 1 109 ? ? ? 
PRD_000752 N18  N18  N 0 1 N N N 6.941   0.261   1.342   6.941   0.261   1.342   CYS 17 N    polymer 1 1 110 ? ? ? 
PRD_000752 C70  C70  C 0 1 N N R 5.902   1.272   0.982   5.902   1.272   0.982   CYS 17 CA   polymer 1 1 111 ? ? ? 
PRD_000752 C71  C71  C 0 1 N N N 4.791   1.220   2.051   4.791   1.220   2.051   CYS 17 C    polymer 1 1 112 ? ? ? 
PRD_000752 O21  O21  O 0 1 N N N 4.937   0.537   3.046   4.937   0.537   3.046   CYS 17 O    polymer 1 1 113 ? ? ? 
PRD_000752 C72  C72  C 0 1 N N N 5.349   0.920   -0.412  5.349   0.920   -0.412  CYS 17 CB   polymer 1 1 114 ? ? ? 
PRD_000752 S4   S4   S 0 1 N N N 6.415   -0.019  -1.536  6.415   -0.019  -1.536  CYS 17 SG   polymer 1 1 115 ? ? ? 
PRD_000752 N19  N19  N 0 1 N N N 3.713   1.932   1.826   3.713   1.932   1.826   SER 18 N    polymer 1 1 116 ? ? ? 
PRD_000752 C73  C73  C 0 1 N N S 2.586   1.937   2.816   2.586   1.937   2.816   SER 18 CA   polymer 1 1 117 ? ? ? 
PRD_000752 C74  C74  C 0 1 N N N 1.231   2.132   2.128   1.231   2.132   2.128   SER 18 C    polymer 1 1 118 ? ? ? 
PRD_000752 O22  O22  O 0 1 N N N 1.107   2.922   1.210   1.107   2.922   1.210   SER 18 O    polymer 1 1 119 ? ? ? 
PRD_000752 C75  C75  C 0 1 N N N 2.812   3.076   3.827   2.812   3.076   3.827   SER 18 CB   polymer 1 1 120 ? ? ? 
PRD_000752 O23  O23  O 0 1 N N N 3.925   2.648   4.601   3.925   2.648   4.601   SER 18 OG   polymer 1 1 121 ? ? ? 
PRD_000752 N20  N20  N 0 1 N N N 0.250   1.400   2.596   0.250   1.400   2.596   CYS 19 N    polymer 1 1 122 ? ? ? 
PRD_000752 C76  C76  C 0 1 N N R -1.117  1.507   2.005   -1.117  1.507   2.005   CYS 19 CA   polymer 1 1 123 ? ? ? 
PRD_000752 C77  C77  C 0 1 N N N -1.850  2.721   2.585   -1.850  2.721   2.585   CYS 19 C    polymer 1 1 124 ? ? ? 
PRD_000752 O24  O24  O 0 1 N N N -2.142  2.771   3.764   -2.142  2.771   3.764   CYS 19 O    polymer 1 1 125 ? ? ? 
PRD_000752 C78  C78  C 0 1 N N N -1.922  0.237   2.311   -1.922  0.237   2.311   CYS 19 CB   polymer 1 1 126 ? ? ? 
PRD_000752 S5   S5   S 0 1 N N N -3.697  0.336   1.968   -3.697  0.336   1.968   CYS 19 SG   polymer 1 1 127 ? ? ? 
PRD_000752 N21  N21  N 0 1 N N N -2.116  3.666   1.719   -2.116  3.666   1.719   LYS 20 N    polymer 1 1 128 ? ? ? 
PRD_000752 C79  C79  C 0 1 N N S -2.827  4.916   2.119   -2.827  4.916   2.119   LYS 20 CA   polymer 1 1 129 ? ? ? 
PRD_000752 C80  C80  C 0 1 N N N -3.683  5.378   0.934   -3.683  5.378   0.934   LYS 20 C    polymer 1 1 130 ? ? ? 
PRD_000752 O25  O25  O 0 1 N N N -3.227  5.373   -0.193  -3.227  5.373   -0.193  LYS 20 O    polymer 1 1 131 ? ? ? 
PRD_000752 C81  C81  C 0 1 N N N -1.781  5.993   2.487   -1.781  5.993   2.487   LYS 20 CB   polymer 1 1 132 ? ? ? 
PRD_000752 C82  C82  C 0 1 N N N -2.466  7.160   3.251   -2.466  7.160   3.251   LYS 20 CG   polymer 1 1 133 ? ? ? 
PRD_000752 C83  C83  C 0 1 N N N -2.749  8.346   2.291   -2.749  8.346   2.291   LYS 20 CD   polymer 1 1 134 ? ? ? 
PRD_000752 C84  C84  C 0 1 N N N -1.577  9.344   2.329   -1.577  9.344   2.329   LYS 20 CE   polymer 1 1 135 ? ? ? 
PRD_000752 N22  N22  N 1 1 N N N -1.610  10.122  3.601   -1.610  10.122  3.601   LYS 20 NZ   polymer 1 1 136 ? ? ? 
PRD_000752 N23  N23  N 0 1 N N N -4.900  5.759   1.242   -4.900  5.759   1.242   ASN 21 N    polymer 1 1 137 ? ? ? 
PRD_000752 C85  C85  C 0 1 N N S -5.873  6.237   0.208   -5.873  6.237   0.208   ASN 21 CA   polymer 1 1 138 ? ? ? 
PRD_000752 C86  C86  C 0 1 N N N -5.930  5.257   -0.979  -5.930  5.257   -0.979  ASN 21 C    polymer 1 1 139 ? ? ? 
PRD_000752 O26  O26  O 0 1 N N N -5.507  5.564   -2.077  -5.507  5.564   -2.077  ASN 21 O    polymer 1 1 140 ? ? ? 
PRD_000752 C87  C87  C 0 1 N N N -5.438  7.654   -0.261  -5.438  7.654   -0.261  ASN 21 CB   polymer 1 1 141 ? ? ? 
PRD_000752 C88  C88  C 0 1 N N N -6.611  8.329   -0.985  -6.611  8.329   -0.985  ASN 21 CG   polymer 1 1 142 ? ? ? 
PRD_000752 O27  O27  O 0 1 N N N -7.397  9.038   -0.391  -7.397  9.038   -0.391  ASN 21 OD1  polymer 1 1 143 ? ? ? 
PRD_000752 N24  N24  N 0 1 N N N -6.763  8.133   -2.266  -6.763  8.133   -2.266  ASN 21 ND2  polymer 1 1 144 ? ? ? 
PRD_000752 N25  N25  N 0 1 N N N -6.461  4.096   -0.682  -6.461  4.096   -0.682  LYS 22 N    polymer 1 1 145 ? ? ? 
PRD_000752 C89  C89  C 0 1 N N S -6.623  2.980   -1.673  -6.623  2.980   -1.673  LYS 22 CA   polymer 1 1 146 ? ? ? 
PRD_000752 C90  C90  C 0 1 N N N -5.457  2.812   -2.671  -5.457  2.812   -2.671  LYS 22 C    polymer 1 1 147 ? ? ? 
PRD_000752 O28  O28  O 0 1 N N N -5.672  2.603   -3.849  -5.672  2.603   -3.849  LYS 22 O    polymer 1 1 148 ? ? ? 
PRD_000752 C91  C91  C 0 1 N N N -7.969  3.213   -2.435  -7.969  3.213   -2.435  LYS 22 CB   polymer 1 1 149 ? ? ? 
PRD_000752 C92  C92  C 0 1 N N N -7.945  4.509   -3.291  -7.945  4.509   -3.291  LYS 22 CG   polymer 1 1 150 ? ? ? 
PRD_000752 C93  C93  C 0 1 N N N -9.019  4.442   -4.396  -9.019  4.442   -4.396  LYS 22 CD   polymer 1 1 151 ? ? ? 
PRD_000752 C94  C94  C 0 1 N N N -8.588  3.487   -5.537  -8.588  3.487   -5.537  LYS 22 CE   polymer 1 1 152 ? ? ? 
PRD_000752 N26  N26  N 1 1 N N N -7.254  3.874   -6.080  -7.254  3.874   -6.080  LYS 22 NZ   polymer 1 1 153 ? ? ? 
PRD_000752 N27  N27  N 0 1 N N N -4.250  2.924   -2.169  -4.250  2.924   -2.169  VAL 23 N    polymer 1 1 154 ? ? ? 
PRD_000752 C95  C95  C 0 1 N N S -3.035  2.777   -3.014  -3.035  2.777   -3.014  VAL 23 CA   polymer 1 1 155 ? ? ? 
PRD_000752 C96  C96  C 0 1 N N N -1.874  2.239   -2.150  -1.874  2.239   -2.150  VAL 23 C    polymer 1 1 156 ? ? ? 
PRD_000752 O29  O29  O 0 1 N N N -1.683  2.725   -1.052  -1.683  2.725   -1.052  VAL 23 O    polymer 1 1 157 ? ? ? 
PRD_000752 C97  C97  C 0 1 N N N -2.766  4.196   -3.632  -2.766  4.196   -3.632  VAL 23 CB   polymer 1 1 158 ? ? ? 
PRD_000752 C98  C98  C 0 1 N N N -1.465  4.859   -3.129  -1.465  4.859   -3.129  VAL 23 CG1  polymer 1 1 159 ? ? ? 
PRD_000752 C99  C99  C 0 1 N N N -2.745  4.078   -5.166  -2.745  4.078   -5.166  VAL 23 CG2  polymer 1 1 160 ? ? ? 
PRD_000752 N28  N28  N 0 1 N N N -1.135  1.271   -2.645  -1.135  1.271   -2.645  CYS 24 N    polymer 1 1 161 ? ? ? 
PRD_000752 C100 C100 C 0 1 N N R 0.010   0.704   -1.854  0.010   0.704   -1.854  CYS 24 CA   polymer 1 1 162 ? ? ? 
PRD_000752 C101 C101 C 0 1 N N N 1.312   1.332   -2.365  1.312   1.332   -2.365  CYS 24 C    polymer 1 1 163 ? ? ? 
PRD_000752 O30  O30  O 0 1 N N N 2.229   0.642   -2.760  2.229   0.642   -2.760  CYS 24 O    polymer 1 1 164 ? ? ? 
PRD_000752 C102 C102 C 0 1 N N N 0.042   -0.824  -2.041  0.042   -0.824  -2.041  CYS 24 CB   polymer 1 1 165 ? ? ? 
PRD_000752 S6   S6   S 0 1 N N N -1.179  -1.800  -1.133  -1.179  -1.800  -1.133  CYS 24 SG   polymer 1 1 166 ? ? ? 
PRD_000752 N29  N29  N 0 1 N N N 1.337   2.640   -2.330  1.337   2.640   -2.330  TYR 25 N    polymer 1 1 167 ? ? ? 
PRD_000752 C103 C103 C 0 1 N N S 2.526   3.419   -2.796  2.526   3.419   -2.796  TYR 25 CA   polymer 1 1 168 ? ? ? 
PRD_000752 C104 C104 C 0 1 N N N 3.395   3.864   -1.622  3.395   3.864   -1.622  TYR 25 C    polymer 1 1 169 ? ? ? 
PRD_000752 O31  O31  O 0 1 N N N 2.989   3.781   -0.480  2.989   3.781   -0.480  TYR 25 O    polymer 1 1 170 ? ? ? 
PRD_000752 C105 C105 C 0 1 N N N 2.032   4.647   -3.562  2.032   4.647   -3.562  TYR 25 CB   polymer 1 1 171 ? ? ? 
PRD_000752 C106 C106 C 0 1 Y N N 1.276   4.274   -4.860  1.276   4.274   -4.860  TYR 25 CG   polymer 1 1 172 ? ? ? 
PRD_000752 C107 C107 C 0 1 Y N N 1.083   2.966   -5.289  1.083   2.966   -5.289  TYR 25 CD1  polymer 1 1 173 ? ? ? 
PRD_000752 C108 C108 C 0 1 Y N N 0.756   5.295   -5.629  0.756   5.295   -5.629  TYR 25 CD2  polymer 1 1 174 ? ? ? 
PRD_000752 C109 C109 C 0 1 Y N N 0.393   2.698   -6.447  0.393   2.698   -6.447  TYR 25 CE1  polymer 1 1 175 ? ? ? 
PRD_000752 C110 C110 C 0 1 Y N N 0.065   5.025   -6.789  0.065   5.025   -6.789  TYR 25 CE2  polymer 1 1 176 ? ? ? 
PRD_000752 C111 C111 C 0 1 Y N N -0.122  3.724   -7.208  -0.122  3.724   -7.208  TYR 25 CZ   polymer 1 1 177 ? ? ? 
PRD_000752 O32  O32  O 0 1 N N N -0.815  3.450   -8.369  -0.815  3.450   -8.369  TYR 25 OH   polymer 1 1 178 ? ? ? 
PRD_000752 N30  N30  N 0 1 N N N 4.573   4.331   -1.948  4.573   4.331   -1.948  ARG 26 N    polymer 1 1 179 ? ? ? 
PRD_000752 C112 C112 C 0 1 N N S 5.525   4.808   -0.898  5.525   4.808   -0.898  ARG 26 CA   polymer 1 1 180 ? ? ? 
PRD_000752 C113 C113 C 0 1 N N N 5.313   6.326   -0.765  5.313   6.326   -0.765  ARG 26 C    polymer 1 1 181 ? ? ? 
PRD_000752 O33  O33  O 0 1 N N N 6.246   7.096   -0.630  6.246   7.096   -0.630  ARG 26 O    polymer 1 1 182 ? ? ? 
PRD_000752 C114 C114 C 0 1 N N N 6.965   4.469   -1.354  6.965   4.469   -1.354  ARG 26 CB   polymer 1 1 183 ? ? ? 
PRD_000752 C115 C115 C 0 1 N N N 7.928   4.475   -0.141  7.928   4.475   -0.141  ARG 26 CG   polymer 1 1 184 ? ? ? 
PRD_000752 C116 C116 C 0 1 N N N 9.033   3.410   -0.344  9.033   3.410   -0.344  ARG 26 CD   polymer 1 1 185 ? ? ? 
PRD_000752 N31  N31  N 0 1 N N N 10.307  3.909   0.265   10.307  3.909   0.265   ARG 26 NE   polymer 1 1 186 ? ? ? 
PRD_000752 C117 C117 C 0 1 N N N 10.489  3.945   1.563   10.489  3.945   1.563   ARG 26 CZ   polymer 1 1 187 ? ? ? 
PRD_000752 N32  N32  N 0 1 N N N 9.552   3.543   2.380   9.552   3.543   2.380   ARG 26 NH1  polymer 1 1 188 ? ? ? 
PRD_000752 N33  N33  N 1 1 N N N 11.630  4.392   2.009   11.630  4.392   2.009   ARG 26 NH2  polymer 1 1 189 ? ? ? 
PRD_000752 N34  N34  N 0 1 N N N 4.053   6.692   -0.813  4.053   6.692   -0.813  ASN 27 N    polymer 1 1 190 ? ? ? 
PRD_000752 C118 C118 C 0 1 N N S 3.615   8.117   -0.707  3.615   8.117   -0.707  ASN 27 CA   polymer 1 1 191 ? ? ? 
PRD_000752 C119 C119 C 0 1 N N N 4.295   8.983   -1.783  4.295   8.983   -1.783  ASN 27 C    polymer 1 1 192 ? ? ? 
PRD_000752 O34  O34  O 0 1 N N N 4.691   10.106  -1.533  4.691   10.106  -1.533  ASN 27 O    polymer 1 1 193 ? ? ? 
PRD_000752 C120 C120 C 0 1 N N N 3.959   8.623   0.723   3.959   8.623   0.723   ASN 27 CB   polymer 1 1 194 ? ? ? 
PRD_000752 C121 C121 C 0 1 N N N 3.021   9.779   1.090   3.021   9.779   1.090   ASN 27 CG   polymer 1 1 195 ? ? ? 
PRD_000752 O35  O35  O 0 1 N N N 3.374   10.938  0.997   3.374   10.938  0.997   ASN 27 OD1  polymer 1 1 196 ? ? ? 
PRD_000752 N35  N35  N 0 1 N N N 1.816   9.505   1.513   1.816   9.505   1.513   ASN 27 ND2  polymer 1 1 197 ? ? ? 
PRD_000752 N36  N36  N 0 1 N N N 4.404   8.417   -2.961  4.404   8.417   -2.961  GLY 28 N    polymer 1 1 198 ? ? ? 
PRD_000752 C122 C122 C 0 1 N N N 5.042   9.147   -4.090  5.042   9.147   -4.090  GLY 28 CA   polymer 1 1 199 ? ? ? 
PRD_000752 C123 C123 C 0 1 N N N 5.338   8.266   -5.311  5.338   8.266   -5.311  GLY 28 C    polymer 1 1 200 ? ? ? 
PRD_000752 O36  O36  O 0 1 N N N 5.250   8.738   -6.428  5.250   8.738   -6.428  GLY 28 O    polymer 1 1 201 ? ? ? 
PRD_000752 N37  N37  N 0 1 N N N 5.676   7.022   -5.070  5.676   7.022   -5.070  ILE 29 N    polymer 1 1 202 ? ? ? 
PRD_000752 C124 C124 C 0 1 N N S 5.990   6.075   -6.188  5.990   6.075   -6.188  ILE 29 CA   polymer 1 1 203 ? ? ? 
PRD_000752 C125 C125 C 0 1 N N N 4.930   4.955   -6.273  4.930   4.955   -6.273  ILE 29 C    polymer 1 1 204 ? ? ? 
PRD_000752 O37  O37  O 0 1 N N N 4.521   4.445   -5.248  4.521   4.445   -5.248  ILE 29 O    polymer 1 1 205 ? ? ? 
PRD_000752 C126 C126 C 0 1 N N S 7.413   5.489   -5.929  7.413   5.489   -5.929  ILE 29 CB   polymer 1 1 206 ? ? ? 
PRD_000752 C127 C127 C 0 1 N N N 8.001   4.922   -7.252  8.001   4.922   -7.252  ILE 29 CG1  polymer 1 1 207 ? ? ? 
PRD_000752 C128 C128 C 0 1 N N N 7.383   4.381   -4.845  7.383   4.381   -4.845  ILE 29 CG2  polymer 1 1 208 ? ? ? 
PRD_000752 C129 C129 C 0 1 N N N 9.497   4.598   -7.073  9.497   4.598   -7.073  ILE 29 CD1  polymer 1 1 209 ? ? ? 
PRD_000752 N38  N38  N 0 1 N N N 4.504   4.592   -7.465  4.504   4.592   -7.465  PRO 30 N    polymer 1 1 210 ? ? ? 
PRD_000752 C130 C130 C 0 1 N N S 3.639   3.398   -7.653  3.639   3.398   -7.653  PRO 30 CA   polymer 1 1 211 ? ? ? 
PRD_000752 C131 C131 C 0 1 N N N 4.434   2.134   -7.302  4.434   2.134   -7.302  PRO 30 C    polymer 1 1 212 ? ? ? 
PRD_000752 O38  O38  O 0 1 N N N 5.185   1.613   -8.104  5.185   1.613   -8.104  PRO 30 O    polymer 1 1 213 ? ? ? 
PRD_000752 C132 C132 C 0 1 N N N 3.185   3.433   -9.118  3.185   3.433   -9.118  PRO 30 CB   polymer 1 1 214 ? ? ? 
PRD_000752 C133 C133 C 0 1 N N N 3.954   4.574   -9.810  3.954   4.574   -9.810  PRO 30 CG   polymer 1 1 215 ? ? ? 
PRD_000752 C134 C134 C 0 1 N N N 4.805   5.293   -8.748  4.805   5.293   -8.748  PRO 30 CD   polymer 1 1 216 ? ? ? 
PRD_000752 H1   H1   H 0 1 N N N 3.598   2.183   -5.489  3.598   2.183   -5.489  CYS 1  H    polymer 1 1 217 ? ? ? 
PRD_000752 H2   H2   H 0 1 N N N 5.952   0.430   -5.964  5.952   0.430   -5.964  CYS 1  HA   polymer 1 1 218 ? ? ? 
PRD_000752 H3   H3   H 0 1 N N N 4.132   1.200   -3.744  4.132   1.201   -3.744  CYS 1  HB2  polymer 1 1 219 ? ? ? 
PRD_000752 H4   H4   H 0 1 N N N 4.751   -0.485  -3.688  4.752   -0.485  -3.688  CYS 1  HB3  polymer 1 1 220 ? ? ? 
PRD_000752 H5   H5   H 0 1 N N N 2.431   0.150   -5.530  2.431   0.150   -5.530  GLY 2  H    polymer 1 1 221 ? ? ? 
PRD_000752 H6   H6   H 0 1 N N N 2.473   -2.373  -7.135  2.473   -2.373  -7.135  GLY 2  HA2  polymer 1 1 222 ? ? ? 
PRD_000752 H7   H7   H 0 1 N N N 1.776   -2.456  -5.481  1.776   -2.456  -5.481  GLY 2  HA3  polymer 1 1 223 ? ? ? 
PRD_000752 H8   H8   H 0 1 N N N -0.075  -1.300  -5.011  -0.075  -1.300  -5.011  GLU 3  H    polymer 1 1 224 ? ? ? 
PRD_000752 H9   H9   H 0 1 N N N -1.571  0.450   -6.699  -1.571  0.450   -6.699  GLU 3  HA   polymer 1 1 225 ? ? ? 
PRD_000752 H10  H10  H 0 1 N N N -1.508  -2.019  -7.929  -1.508  -2.019  -7.929  GLU 3  HB2  polymer 1 1 226 ? ? ? 
PRD_000752 H11  H11  H 0 1 N N N -2.993  -2.171  -6.930  -2.993  -2.171  -6.930  GLU 3  HB3  polymer 1 1 227 ? ? ? 
PRD_000752 H12  H12  H 0 1 N N N -3.267  0.398   -7.998  -3.267  0.398   -7.997  GLU 3  HG2  polymer 1 1 228 ? ? ? 
PRD_000752 H13  H13  H 0 1 N N N -2.481  -0.490  -9.347  -2.481  -0.490  -9.347  GLU 3  HG3  polymer 1 1 229 ? ? ? 
PRD_000752 H14  H14  H 0 1 N N N -5.318  -2.322  -9.879  -5.318  -2.322  -9.878  GLU 3  HE2  polymer 1 1 230 ? ? ? 
PRD_000752 H15  H15  H 0 1 N N N -4.102  -0.118  -6.332  -4.102  -0.118  -6.332  SER 4  H    polymer 1 1 231 ? ? ? 
PRD_000752 H16  H16  H 0 1 N N N -4.727  0.639   -3.709  -4.727  0.639   -3.709  SER 4  HA   polymer 1 1 232 ? ? ? 
PRD_000752 H17  H17  H 0 1 N N N -6.597  -1.079  -5.413  -6.597  -1.079  -5.413  SER 4  HB2  polymer 1 1 233 ? ? ? 
PRD_000752 H18  H18  H 0 1 N N N -7.024  0.211   -4.238  -7.024  0.211   -4.238  SER 4  HB3  polymer 1 1 234 ? ? ? 
PRD_000752 H19  H19  H 0 1 N N N -5.945  1.704   -5.607  -5.945  1.704   -5.607  SER 4  HG   polymer 1 1 235 ? ? ? 
PRD_000752 H20  H20  H 0 1 N N N -5.531  -0.208  -2.000  -5.530  -0.208  -2.000  CYS 5  H    polymer 1 1 236 ? ? ? 
PRD_000752 H21  H21  H 0 1 N N N -5.245  -3.168  -1.503  -5.245  -3.168  -1.503  CYS 5  HA   polymer 1 1 237 ? ? ? 
PRD_000752 H22  H22  H 0 1 N N N -4.583  -2.160  0.883   -4.583  -2.160  0.882   CYS 5  HB2  polymer 1 1 238 ? ? ? 
PRD_000752 H23  H23  H 0 1 N N N -3.378  -2.390  -0.430  -3.378  -2.390  -0.430  CYS 5  HB3  polymer 1 1 239 ? ? ? 
PRD_000752 H24  H24  H 0 1 N N N -7.571  -1.726  -2.248  -7.570  -1.726  -2.248  VAL 6  H    polymer 1 1 240 ? ? ? 
PRD_000752 H25  H25  H 0 1 N N N -9.251  -1.017  0.017   -9.251  -1.017  0.017   VAL 6  HA   polymer 1 1 241 ? ? ? 
PRD_000752 H26  H26  H 0 1 N N N -9.976  -1.957  -2.827  -9.976  -1.957  -2.827  VAL 6  HB   polymer 1 1 242 ? ? ? 
PRD_000752 H27  H27  H 0 0 N N N -12.162 -0.817  -2.392  -12.162 -0.817  -2.392  VAL 6  HG11 polymer 1 1 243 ? ? ? 
PRD_000752 H28  H28  H 0 0 N N N -11.899 -2.161  -1.228  -11.899 -2.161  -1.228  VAL 6  HG12 polymer 1 1 244 ? ? ? 
PRD_000752 H29  H29  H 0 0 N N N -11.643 -0.460  -0.710  -11.643 -0.460  -0.710  VAL 6  HG13 polymer 1 1 245 ? ? ? 
PRD_000752 H30  H30  H 0 0 N N N -10.223 0.496   -3.259  -10.223 0.496   -3.259  VAL 6  HG21 polymer 1 1 246 ? ? ? 
PRD_000752 H31  H31  H 0 0 N N N -9.693  0.845   -1.579  -9.693  0.845   -1.579  VAL 6  HG22 polymer 1 1 247 ? ? ? 
PRD_000752 H32  H32  H 0 0 N N N -8.549  0.097   -2.744  -8.549  0.097   -2.744  VAL 6  HG23 polymer 1 1 248 ? ? ? 
PRD_000752 H33  H33  H 0 1 N N N -9.329  -3.889  -2.100  -9.329  -3.889  -2.100  TRP 7  H    polymer 1 1 249 ? ? ? 
PRD_000752 H34  H34  H 0 1 N N N -11.110 -5.407  -0.383  -11.110 -5.407  -0.383  TRP 7  HA   polymer 1 1 250 ? ? ? 
PRD_000752 H35  H35  H 0 1 N N N -10.635 -5.672  -2.916  -10.635 -5.672  -2.916  TRP 7  HB2  polymer 1 1 251 ? ? ? 
PRD_000752 H36  H36  H 0 1 N N N -9.164  -6.579  -2.423  -9.164  -6.579  -2.424  TRP 7  HB3  polymer 1 1 252 ? ? ? 
PRD_000752 H37  H37  H 0 1 N N N -9.538  -9.150  -1.880  -9.538  -9.151  -1.880  TRP 7  HD1  polymer 1 1 253 ? ? ? 
PRD_000752 H38  H38  H 0 1 N N N -11.587 -10.528 -1.467  -11.587 -10.528 -1.467  TRP 7  HE1  polymer 1 1 254 ? ? ? 
PRD_000752 H39  H39  H 0 1 N N N -13.048 -5.518  -1.852  -13.049 -5.518  -1.852  TRP 7  HE3  polymer 1 1 255 ? ? ? 
PRD_000752 H40  H40  H 0 1 N N N -14.415 -10.220 -1.153  -14.415 -10.220 -1.153  TRP 7  HZ2  polymer 1 1 256 ? ? ? 
PRD_000752 H41  H41  H 0 1 N N N -15.432 -6.074  -1.491  -15.432 -6.074  -1.491  TRP 7  HZ3  polymer 1 1 257 ? ? ? 
PRD_000752 H42  H42  H 0 1 N N N -16.113 -8.423  -1.138  -16.113 -8.423  -1.138  TRP 7  HH2  polymer 1 1 258 ? ? ? 
PRD_000752 H43  H43  H 0 1 N N N -7.624  -5.659  -1.006  -7.624  -5.659  -1.006  ILE 8  H    polymer 1 1 259 ? ? ? 
PRD_000752 H44  H44  H 0 1 N N N -7.266  -6.954  1.694   -7.266  -6.954  1.694   ILE 8  HA   polymer 1 1 260 ? ? ? 
PRD_000752 H45  H45  H 0 1 N N N -5.269  -8.168  0.314   -5.269  -8.168  0.314   ILE 8  HB   polymer 1 1 261 ? ? ? 
PRD_000752 H46  H46  H 0 0 N N N -6.167  -9.028  -1.891  -6.167  -9.028  -1.891  ILE 8  HG12 polymer 1 1 262 ? ? ? 
PRD_000752 H47  H47  H 0 0 N N N -7.499  -7.827  -1.786  -7.499  -7.827  -1.786  ILE 8  HG13 polymer 1 1 263 ? ? ? 
PRD_000752 H48  H48  H 0 0 N N N -6.783  -10.155 0.153   -6.783  -10.155 0.153   ILE 8  HG21 polymer 1 1 264 ? ? ? 
PRD_000752 H49  H49  H 0 0 N N N -7.002  -9.272  1.702   -7.002  -9.272  1.702   ILE 8  HG22 polymer 1 1 265 ? ? ? 
PRD_000752 H50  H50  H 0 0 N N N -8.203  -9.079  0.379   -8.203  -9.079  0.379   ILE 8  HG23 polymer 1 1 266 ? ? ? 
PRD_000752 H51  H51  H 0 0 N N N -5.652  -6.995  -3.239  -5.652  -6.995  -3.239  ILE 8  HD11 polymer 1 1 267 ? ? ? 
PRD_000752 H52  H52  H 0 0 N N N -5.827  -5.974  -1.772  -5.827  -5.974  -1.772  ILE 8  HD12 polymer 1 1 268 ? ? ? 
PRD_000752 H53  H53  H 0 0 N N N -4.495  -7.175  -1.877  -4.495  -7.175  -1.877  ILE 8  HD13 polymer 1 1 269 ? ? ? 
PRD_000752 H54  H54  H 0 1 N N N -3.855  -4.011  1.960   -3.855  -4.011  1.960   PRO 9  HA   polymer 1 1 270 ? ? ? 
PRD_000752 H55  H55  H 0 1 N N N -2.344  -5.328  3.901   -2.344  -5.328  3.901   PRO 9  HB2  polymer 1 1 271 ? ? ? 
PRD_000752 H56  H56  H 0 1 N N N -3.747  -4.256  4.233   -3.747  -4.256  4.233   PRO 9  HB3  polymer 1 1 272 ? ? ? 
PRD_000752 H57  H57  H 0 1 N N N -3.551  -7.237  4.394   -3.551  -7.237  4.394   PRO 9  HG2  polymer 1 1 273 ? ? ? 
PRD_000752 H58  H58  H 0 1 N N N -4.732  -6.127  5.168   -4.732  -6.127  5.168   PRO 9  HG3  polymer 1 1 274 ? ? ? 
PRD_000752 H59  H59  H 0 1 N N N -6.286  -6.549  3.517   -6.286  -6.549  3.517   PRO 9  HD2  polymer 1 1 275 ? ? ? 
PRD_000752 H60  H60  H 0 1 N N N -5.175  -7.797  2.857   -5.175  -7.798  2.857   PRO 9  HD3  polymer 1 1 276 ? ? ? 
PRD_000752 H61  H61  H 0 1 N N N -1.459  -3.996  1.813   -1.459  -3.997  1.813   CYS 10 H    polymer 1 1 277 ? ? ? 
PRD_000752 H62  H62  H 0 1 N N N -0.573  -5.854  -0.346  -0.573  -5.854  -0.346  CYS 10 HA   polymer 1 1 278 ? ? ? 
PRD_000752 H63  H63  H 0 1 N N N 1.508   -4.066  0.497   1.508   -4.066  0.497   CYS 10 HB2  polymer 1 1 279 ? ? ? 
PRD_000752 H64  H64  H 0 1 N N N 0.549   -4.052  -1.022  0.549   -4.052  -1.022  CYS 10 HB3  polymer 1 1 280 ? ? ? 
PRD_000752 H65  H65  H 0 1 N N N 1.874   -6.367  -0.171  1.874   -6.367  -0.170  ILE 11 H    polymer 1 1 281 ? ? ? 
PRD_000752 H66  H66  H 0 1 N N N 2.471   -7.596  2.534   2.471   -7.596  2.534   ILE 11 HA   polymer 1 1 282 ? ? ? 
PRD_000752 H67  H67  H 0 1 N N N 3.781   -9.297  0.889   3.781   -9.297  0.889   ILE 11 HB   polymer 1 1 283 ? ? ? 
PRD_000752 H68  H68  H 0 0 N N N 1.338   -9.039  -0.868  1.338   -9.039  -0.868  ILE 11 HG12 polymer 1 1 284 ? ? ? 
PRD_000752 H69  H69  H 0 0 N N N 2.618   -7.804  -1.120  2.618   -7.804  -1.120  ILE 11 HG13 polymer 1 1 285 ? ? ? 
PRD_000752 H70  H70  H 0 0 N N N 1.782   -10.798 1.033   1.782   -10.798 1.033   ILE 11 HG21 polymer 1 1 286 ? ? ? 
PRD_000752 H71  H71  H 0 0 N N N 2.054   -9.902  2.565   2.054   -9.902  2.565   ILE 11 HG22 polymer 1 1 287 ? ? ? 
PRD_000752 H72  H72  H 0 0 N N N 0.757   -9.380  1.437   0.757   -9.380  1.437   ILE 11 HG23 polymer 1 1 288 ? ? ? 
PRD_000752 H73  H73  H 0 0 N N N 2.992   -9.797  -2.578  2.992   -9.797  -2.578  ILE 11 HD11 polymer 1 1 289 ? ? ? 
PRD_000752 H74  H74  H 0 0 N N N 4.315   -9.617  -1.377  4.315   -9.617  -1.377  ILE 11 HD12 polymer 1 1 290 ? ? ? 
PRD_000752 H75  H75  H 0 0 N N N 3.035   -10.852 -1.125  3.035   -10.852 -1.125  ILE 11 HD13 polymer 1 1 291 ? ? ? 
PRD_000752 H76  H76  H 0 1 N N N 4.214   -7.311  -0.558  4.214   -7.311  -0.558  SER 12 H    polymer 1 1 292 ? ? ? 
PRD_000752 H77  H77  H 0 1 N N N 6.746   -6.592  0.640   6.746   -6.592  0.641   SER 12 HA   polymer 1 1 293 ? ? ? 
PRD_000752 H78  H78  H 0 1 N N N 5.633   -6.258  -2.209  5.633   -6.258  -2.209  SER 12 HB2  polymer 1 1 294 ? ? ? 
PRD_000752 H79  H79  H 0 1 N N N 7.351   -5.990  -1.757  7.351   -5.990  -1.757  SER 12 HB3  polymer 1 1 295 ? ? ? 
PRD_000752 H80  H80  H 0 1 N N N 6.913   -8.216  -2.342  6.913   -8.216  -2.342  SER 12 HG   polymer 1 1 296 ? ? ? 
PRD_000752 H81  H81  H 0 1 N N N 4.135   -4.756  -0.854  4.135   -4.756  -0.854  ALA 13 H    polymer 1 1 297 ? ? ? 
PRD_000752 H82  H82  H 0 1 N N N 5.442   -2.140  -0.447  5.442   -2.140  -0.447  ALA 13 HA   polymer 1 1 298 ? ? ? 
PRD_000752 H83  H83  H 0 1 N N N 3.308   -1.262  -1.394  3.309   -1.262  -1.394  ALA 13 HB1  polymer 1 1 299 ? ? ? 
PRD_000752 H84  H84  H 0 1 N N N 3.998   -2.576  -2.405  3.998   -2.576  -2.405  ALA 13 HB2  polymer 1 1 300 ? ? ? 
PRD_000752 H85  H85  H 0 1 N N N 2.606   -2.913  -1.321  2.606   -2.913  -1.321  ALA 13 HB3  polymer 1 1 301 ? ? ? 
PRD_000752 H86  H86  H 0 1 N N N 4.365   -4.127  1.787   4.365   -4.127  1.786   ALA 14 H    polymer 1 1 302 ? ? ? 
PRD_000752 H87  H87  H 0 1 N N N 2.619   -2.223  3.319   2.618   -2.223  3.319   ALA 14 HA   polymer 1 1 303 ? ? ? 
PRD_000752 H88  H88  H 0 1 N N N 2.437   -4.108  4.939   2.437   -4.108  4.939   ALA 14 HB1  polymer 1 1 304 ? ? ? 
PRD_000752 H89  H89  H 0 1 N N N 2.035   -4.651  3.274   2.035   -4.651  3.274   ALA 14 HB2  polymer 1 1 305 ? ? ? 
PRD_000752 H90  H90  H 0 1 N N N 3.637   -5.045  3.985   3.637   -5.045  3.985   ALA 14 HB3  polymer 1 1 306 ? ? ? 
PRD_000752 H91  H91  H 0 1 N N N 5.666   -4.034  3.675   5.666   -4.034  3.675   LEU 15 H    polymer 1 1 307 ? ? ? 
PRD_000752 H92  H92  H 0 1 N N N 6.529   -2.612  6.077   6.529   -2.612  6.077   LEU 15 HA   polymer 1 1 308 ? ? ? 
PRD_000752 H93  H93  H 0 1 N N N 8.840   -3.670  5.310   8.840   -3.670  5.310   LEU 15 HB2  polymer 1 1 309 ? ? ? 
PRD_000752 H94  H94  H 0 1 N N N 7.516   -4.739  5.887   7.516   -4.739  5.887   LEU 15 HB3  polymer 1 1 310 ? ? ? 
PRD_000752 H95  H95  H 0 1 N N N 7.309   -4.275  2.981   7.309   -4.275  2.981   LEU 15 HG   polymer 1 1 311 ? ? ? 
PRD_000752 H96  H96  H 0 0 N N N 9.358   -5.546  2.315   9.358   -5.546  2.315   LEU 15 HD11 polymer 1 1 312 ? ? ? 
PRD_000752 H97  H97  H 0 0 N N N 9.787   -3.999  3.121   9.787   -3.999  3.121   LEU 15 HD12 polymer 1 1 313 ? ? ? 
PRD_000752 H98  H98  H 0 0 N N N 9.911   -5.547  4.024   9.911   -5.547  4.024   LEU 15 HD13 polymer 1 1 314 ? ? ? 
PRD_000752 H99  H99  H 0 0 N N N 7.279   -6.776  2.969   7.279   -6.776  2.970   LEU 15 HD21 polymer 1 1 315 ? ? ? 
PRD_000752 H100 H100 H 0 0 N N N 7.806   -6.788  4.687   7.806   -6.788  4.687   LEU 15 HD22 polymer 1 1 316 ? ? ? 
PRD_000752 H101 H101 H 0 0 N N N 6.199   -6.118  4.244   6.199   -6.118  4.244   LEU 15 HD23 polymer 1 1 317 ? ? ? 
PRD_000752 H102 H102 H 0 1 N N N 8.023   -2.658  2.822   8.023   -2.658  2.822   GLY 16 H    polymer 1 1 318 ? ? ? 
PRD_000752 H103 H103 H 0 1 N N N 9.602   -0.275  3.210   9.602   -0.275  3.210   GLY 16 HA2  polymer 1 1 319 ? ? ? 
PRD_000752 H104 H104 H 0 1 N N N 9.190   -1.000  1.620   9.191   -1.000  1.620   GLY 16 HA3  polymer 1 1 320 ? ? ? 
PRD_000752 H105 H105 H 0 1 N N N 6.996   -0.595  0.828   6.996   -0.595  0.828   CYS 17 H    polymer 1 1 321 ? ? ? 
PRD_000752 H106 H106 H 0 1 N N N 6.344   2.279   0.959   6.344   2.279   0.959   CYS 17 HA   polymer 1 1 322 ? ? ? 
PRD_000752 H107 H107 H 0 1 N N N 4.432   0.331   -0.261  4.432   0.331   -0.261  CYS 17 HB2  polymer 1 1 323 ? ? ? 
PRD_000752 H108 H108 H 0 1 N N N 5.098   1.866   -0.913  5.098   1.867   -0.913  CYS 17 HB3  polymer 1 1 324 ? ? ? 
PRD_000752 H109 H109 H 0 1 N N N 3.642   2.475   0.989   3.642   2.475   0.989   SER 18 H    polymer 1 1 325 ? ? ? 
PRD_000752 H110 H110 H 0 1 N N N 2.575   0.980   3.358   2.575   0.980   3.358   SER 18 HA   polymer 1 1 326 ? ? ? 
PRD_000752 H111 H111 H 0 1 N N N 3.039   4.018   3.307   3.039   4.018   3.307   SER 18 HB2  polymer 1 1 327 ? ? ? 
PRD_000752 H112 H112 H 0 1 N N N 1.925   3.213   4.463   1.925   3.213   4.463   SER 18 HB3  polymer 1 1 328 ? ? ? 
PRD_000752 H113 H113 H 0 1 N N N 4.355   1.922   4.164   4.355   1.922   4.164   SER 18 HG   polymer 1 1 329 ? ? ? 
PRD_000752 H114 H114 H 0 1 N N N 0.418   0.767   3.352   0.418   0.767   3.352   CYS 19 H    polymer 1 1 330 ? ? ? 
PRD_000752 H115 H115 H 0 1 N N N -1.037  1.625   0.914   -1.037  1.625   0.914   CYS 19 HA   polymer 1 1 331 ? ? ? 
PRD_000752 H116 H116 H 0 1 N N N -1.505  -0.582  1.706   -1.505  -0.582  1.706   CYS 19 HB2  polymer 1 1 332 ? ? ? 
PRD_000752 H117 H117 H 0 1 N N N -1.796  0.005   3.379   -1.796  0.005   3.379   CYS 19 HB3  polymer 1 1 333 ? ? ? 
PRD_000752 H118 H118 H 0 1 N N N -1.836  3.548   0.766   -1.836  3.548   0.766   LYS 20 H    polymer 1 1 334 ? ? ? 
PRD_000752 H119 H119 H 0 1 N N N -3.474  4.722   2.988   -3.474  4.722   2.988   LYS 20 HA   polymer 1 1 335 ? ? ? 
PRD_000752 H120 H120 H 0 1 N N N -1.006  5.545   3.126   -1.006  5.545   3.126   LYS 20 HB2  polymer 1 1 336 ? ? ? 
PRD_000752 H121 H121 H 0 1 N N N -1.319  6.381   1.567   -1.319  6.381   1.567   LYS 20 HB3  polymer 1 1 337 ? ? ? 
PRD_000752 H122 H122 H 0 1 N N N -3.416  6.805   3.678   -3.416  6.805   3.678   LYS 20 HG2  polymer 1 1 338 ? ? ? 
PRD_000752 H123 H123 H 0 1 N N N -1.804  7.500   4.061   -1.804  7.500   4.061   LYS 20 HG3  polymer 1 1 339 ? ? ? 
PRD_000752 H124 H124 H 0 1 N N N -2.870  7.965   1.266   -2.870  7.965   1.266   LYS 20 HD2  polymer 1 1 340 ? ? ? 
PRD_000752 H125 H125 H 0 1 N N N -3.672  8.856   2.604   -3.672  8.856   2.604   LYS 20 HD3  polymer 1 1 341 ? ? ? 
PRD_000752 H126 H126 H 0 1 N N N -0.627  8.793   2.264   -0.627  8.793   2.264   LYS 20 HE2  polymer 1 1 342 ? ? ? 
PRD_000752 H127 H127 H 0 1 N N N -1.659  10.035  1.477   -1.659  10.035  1.477   LYS 20 HE3  polymer 1 1 343 ? ? ? 
PRD_000752 H128 H128 H 0 1 N N N -0.846  10.767  3.618   -0.846  10.767  3.618   LYS 20 HZ1  polymer 1 1 344 ? ? ? 
PRD_000752 H129 H129 H 0 1 N N N -2.472  10.625  3.662   -2.472  10.625  3.662   LYS 20 HZ2  polymer 1 1 345 ? ? ? 
PRD_000752 H130 H130 H 0 1 N N N -1.534  9.496   4.377   -1.534  9.496   4.377   LYS 20 HZ3  polymer 1 1 346 ? ? ? 
PRD_000752 H131 H131 H 0 1 N N N -5.188  5.729   2.199   -5.188  5.729   2.199   ASN 21 H    polymer 1 1 347 ? ? ? 
PRD_000752 H132 H132 H 0 1 N N N -6.875  6.308   0.657   -6.875  6.308   0.656   ASN 21 HA   polymer 1 1 348 ? ? ? 
PRD_000752 H133 H133 H 0 1 N N N -5.148  8.257   0.612   -5.148  8.257   0.612   ASN 21 HB2  polymer 1 1 349 ? ? ? 
PRD_000752 H134 H134 H 0 1 N N N -4.583  7.568   -0.947  -4.583  7.568   -0.947  ASN 21 HB3  polymer 1 1 350 ? ? ? 
PRD_000752 H135 H135 H 0 0 N N N -7.523  8.566   -2.751  -7.523  8.566   -2.751  ASN 21 HD21 polymer 1 1 351 ? ? ? 
PRD_000752 H136 H136 H 0 0 N N N -6.120  7.550   -2.762  -6.120  7.550   -2.763  ASN 21 HD22 polymer 1 1 352 ? ? ? 
PRD_000752 H137 H137 H 0 1 N N N -6.775  3.945   0.255   -6.775  3.945   0.255   LYS 22 H    polymer 1 1 353 ? ? ? 
PRD_000752 H138 H138 H 0 1 N N N -6.721  2.038   -1.114  -6.721  2.038   -1.114  LYS 22 HA   polymer 1 1 354 ? ? ? 
PRD_000752 H139 H139 H 0 1 N N N -8.153  2.355   -3.098  -8.153  2.355   -3.098  LYS 22 HB2  polymer 1 1 355 ? ? ? 
PRD_000752 H140 H140 H 0 1 N N N -8.783  3.290   -1.699  -8.783  3.290   -1.699  LYS 22 HB3  polymer 1 1 356 ? ? ? 
PRD_000752 H141 H141 H 0 1 N N N -8.145  5.375   -2.643  -8.145  5.375   -2.643  LYS 22 HG2  polymer 1 1 357 ? ? ? 
PRD_000752 H142 H142 H 0 1 N N N -6.954  4.619   -3.755  -6.954  4.619   -3.755  LYS 22 HG3  polymer 1 1 358 ? ? ? 
PRD_000752 H143 H143 H 0 1 N N N -9.961  4.078   -3.960  -9.961  4.078   -3.960  LYS 22 HD2  polymer 1 1 359 ? ? ? 
PRD_000752 H144 H144 H 0 1 N N N -9.172  5.450   -4.810  -9.172  5.450   -4.810  LYS 22 HD3  polymer 1 1 360 ? ? ? 
PRD_000752 H145 H145 H 0 1 N N N -8.534  2.460   -5.146  -8.533  2.460   -5.146  LYS 22 HE2  polymer 1 1 361 ? ? ? 
PRD_000752 H146 H146 H 0 1 N N N -9.333  3.532   -6.345  -9.333  3.533   -6.345  LYS 22 HE3  polymer 1 1 362 ? ? ? 
PRD_000752 H147 H147 H 0 1 N N N -6.997  3.245   -6.814  -6.997  3.245   -6.814  LYS 22 HZ1  polymer 1 1 363 ? ? ? 
PRD_000752 H148 H148 H 0 1 N N N -7.298  4.806   -6.440  -7.298  4.806   -6.440  LYS 22 HZ2  polymer 1 1 364 ? ? ? 
PRD_000752 H149 H149 H 0 1 N N N -6.572  3.831   -5.350  -6.572  3.831   -5.350  LYS 22 HZ3  polymer 1 1 365 ? ? ? 
PRD_000752 H150 H150 H 0 1 N N N -4.144  3.113   -1.193  -4.144  3.113   -1.193  VAL 23 H    polymer 1 1 366 ? ? ? 
PRD_000752 H151 H151 H 0 1 N N N -3.233  2.068   -3.831  -3.233  2.068   -3.831  VAL 23 HA   polymer 1 1 367 ? ? ? 
PRD_000752 H152 H152 H 0 1 N N N -3.608  4.846   -3.352  -3.608  4.846   -3.352  VAL 23 HB   polymer 1 1 368 ? ? ? 
PRD_000752 H153 H153 H 0 0 N N N -1.347  5.844   -3.604  -1.347  5.844   -3.604  VAL 23 HG11 polymer 1 1 369 ? ? ? 
PRD_000752 H154 H154 H 0 0 N N N -1.515  4.983   -2.037  -1.515  4.983   -2.037  VAL 23 HG12 polymer 1 1 370 ? ? ? 
PRD_000752 H155 H155 H 0 0 N N N -0.606  4.222   -3.387  -0.606  4.222   -3.387  VAL 23 HG13 polymer 1 1 371 ? ? ? 
PRD_000752 H156 H156 H 0 0 N N N -2.557  5.068   -5.608  -2.557  5.068   -5.608  VAL 23 HG21 polymer 1 1 372 ? ? ? 
PRD_000752 H157 H157 H 0 0 N N N -1.947  3.384   -5.469  -1.947  3.384   -5.469  VAL 23 HG22 polymer 1 1 373 ? ? ? 
PRD_000752 H158 H158 H 0 0 N N N -3.715  3.698   -5.518  -3.716  3.698   -5.518  VAL 23 HG23 polymer 1 1 374 ? ? ? 
PRD_000752 H159 H159 H 0 1 N N N -1.336  0.909   -3.555  -1.336  0.909   -3.555  CYS 24 H    polymer 1 1 375 ? ? ? 
PRD_000752 H160 H160 H 0 1 N N N -0.118  0.940   -0.787  -0.118  0.940   -0.787  CYS 24 HA   polymer 1 1 376 ? ? ? 
PRD_000752 H161 H161 H 0 1 N N N -0.103  -1.028  -3.112  -0.103  -1.028  -3.112  CYS 24 HB2  polymer 1 1 377 ? ? ? 
PRD_000752 H162 H162 H 0 1 N N N 1.039   -1.173  -1.733  1.038   -1.173  -1.733  CYS 24 HB3  polymer 1 1 378 ? ? ? 
PRD_000752 H163 H163 H 0 1 N N N 0.539   3.132   -1.982  0.539   3.132   -1.982  TYR 25 H    polymer 1 1 379 ? ? ? 
PRD_000752 H164 H164 H 0 1 N N N 3.129   2.795   -3.472  3.129   2.795   -3.472  TYR 25 HA   polymer 1 1 380 ? ? ? 
PRD_000752 H165 H165 H 0 1 N N N 1.354   5.219   -2.911  1.354   5.219   -2.911  TYR 25 HB2  polymer 1 1 381 ? ? ? 
PRD_000752 H166 H166 H 0 1 N N N 2.899   5.270   -3.826  2.899   5.270   -3.826  TYR 25 HB3  polymer 1 1 382 ? ? ? 
PRD_000752 H167 H167 H 0 1 N N N 1.481   2.149   -4.705  1.481   2.149   -4.705  TYR 25 HD1  polymer 1 1 383 ? ? ? 
PRD_000752 H168 H168 H 0 1 N N N 0.893   6.320   -5.317  0.893   6.320   -5.317  TYR 25 HD2  polymer 1 1 384 ? ? ? 
PRD_000752 H169 H169 H 0 1 N N N 0.253   1.675   -6.763  0.254   1.675   -6.763  TYR 25 HE1  polymer 1 1 385 ? ? ? 
PRD_000752 H170 H170 H 0 1 N N N -0.334  5.839   -7.376  -0.334  5.839   -7.376  TYR 25 HE2  polymer 1 1 386 ? ? ? 
PRD_000752 H171 H171 H 0 1 N N N -1.099  4.264   -8.768  -1.099  4.264   -8.768  TYR 25 HH   polymer 1 1 387 ? ? ? 
PRD_000752 H172 H172 H 0 1 N N N 4.840   4.369   -2.911  4.840   4.369   -2.911  ARG 26 H    polymer 1 1 388 ? ? ? 
PRD_000752 H173 H173 H 0 1 N N N 5.315   4.316   0.063   5.315   4.316   0.063   ARG 26 HA   polymer 1 1 389 ? ? ? 
PRD_000752 H174 H174 H 0 1 N N N 6.973   3.472   -1.819  6.973   3.472   -1.819  ARG 26 HB2  polymer 1 1 390 ? ? ? 
PRD_000752 H175 H175 H 0 1 N N N 7.300   5.218   -2.087  7.299   5.218   -2.087  ARG 26 HB3  polymer 1 1 391 ? ? ? 
PRD_000752 H176 H176 H 0 1 N N N 8.391   5.468   -0.047  8.391   5.468   -0.047  ARG 26 HG2  polymer 1 1 392 ? ? ? 
PRD_000752 H177 H177 H 0 1 N N N 7.363   4.246   0.775   7.363   4.246   0.775   ARG 26 HG3  polymer 1 1 393 ? ? ? 
PRD_000752 H178 H178 H 0 1 N N N 8.734   2.470   0.144   8.734   2.470   0.144   ARG 26 HD2  polymer 1 1 394 ? ? ? 
PRD_000752 H179 H179 H 0 1 N N N 9.182   3.234   -1.419  9.182   3.234   -1.419  ARG 26 HD3  polymer 1 1 395 ? ? ? 
PRD_000752 H180 H180 H 0 1 N N N 11.041  4.224   -0.336  11.041  4.224   -0.336  ARG 26 HE   polymer 1 1 396 ? ? ? 
PRD_000752 H181 H181 H 0 0 N N N 9.703   3.575   3.368   9.703   3.575   3.368   ARG 26 HH11 polymer 1 1 397 ? ? ? 
PRD_000752 H182 H182 H 0 0 N N N 8.684   3.204   2.017   8.684   3.204   2.017   ARG 26 HH12 polymer 1 1 398 ? ? ? 
PRD_000752 H183 H183 H 0 0 N N N 11.801  4.432   2.993   11.801  4.432   2.993   ARG 26 HH21 polymer 1 1 399 ? ? ? 
PRD_000752 H184 H184 H 0 0 N N N 12.334  4.695   1.367   12.334  4.695   1.367   ARG 26 HH22 polymer 1 1 400 ? ? ? 
PRD_000752 H185 H185 H 0 1 N N N 3.355   5.985   -0.926  3.355   5.985   -0.926  ASN 27 H    polymer 1 1 401 ? ? ? 
PRD_000752 H186 H186 H 0 1 N N N 2.525   8.174   -0.845  2.525   8.174   -0.845  ASN 27 HA   polymer 1 1 402 ? ? ? 
PRD_000752 H187 H187 H 0 1 N N N 3.831   7.802   1.444   3.831   7.802   1.444   ASN 27 HB2  polymer 1 1 403 ? ? ? 
PRD_000752 H188 H188 H 0 1 N N N 5.001   8.973   0.748   5.001   8.973   0.748   ASN 27 HB3  polymer 1 1 404 ? ? ? 
PRD_000752 H189 H189 H 0 0 N N N 1.191   10.247  1.758   1.191   10.247  1.758   ASN 27 HD21 polymer 1 1 405 ? ? ? 
PRD_000752 H190 H190 H 0 0 N N N 1.518   8.554   1.592   1.518   8.554   1.592   ASN 27 HD22 polymer 1 1 406 ? ? ? 
PRD_000752 H191 H191 H 0 1 N N N 4.057   7.490   -3.101  4.056   7.490   -3.101  GLY 28 H    polymer 1 1 407 ? ? ? 
PRD_000752 H192 H192 H 0 1 N N N 4.368   9.958   -4.403  4.368   9.958   -4.403  GLY 28 HA2  polymer 1 1 408 ? ? ? 
PRD_000752 H193 H193 H 0 1 N N N 5.990   9.575   -3.734  5.990   9.575   -3.734  GLY 28 HA3  polymer 1 1 409 ? ? ? 
PRD_000752 H194 H194 H 0 1 N N N 5.725   6.700   -4.124  5.725   6.700   -4.124  ILE 29 H    polymer 1 1 410 ? ? ? 
PRD_000752 H195 H195 H 0 1 N N N 6.004   6.625   -7.141  6.004   6.624   -7.141  ILE 29 HA   polymer 1 1 411 ? ? ? 
PRD_000752 H196 H196 H 0 1 N N N 8.065   6.303   -5.579  8.065   6.303   -5.579  ILE 29 HB   polymer 1 1 412 ? ? ? 
PRD_000752 H197 H197 H 0 0 N N N 7.461   4.004   -7.526  7.460   4.004   -7.526  ILE 29 HG12 polymer 1 1 413 ? ? ? 
PRD_000752 H198 H198 H 0 0 N N N 7.884   5.669   -8.051  7.884   5.669   -8.051  ILE 29 HG13 polymer 1 1 414 ? ? ? 
PRD_000752 H199 H199 H 0 0 N N N 8.400   3.992   -4.689  8.400   3.992   -4.689  ILE 29 HG21 polymer 1 1 415 ? ? ? 
PRD_000752 H200 H200 H 0 0 N N N 7.003   4.801   -3.902  7.003   4.801   -3.902  ILE 29 HG22 polymer 1 1 416 ? ? ? 
PRD_000752 H201 H201 H 0 0 N N N 6.725   3.564   -5.174  6.725   3.564   -5.174  ILE 29 HG23 polymer 1 1 417 ? ? ? 
PRD_000752 H202 H202 H 0 0 N N N 9.901   4.198   -8.015  9.901   4.198   -8.015  ILE 29 HD11 polymer 1 1 418 ? ? ? 
PRD_000752 H203 H203 H 0 0 N N N 10.041  5.515   -6.801  10.041  5.515   -6.801  ILE 29 HD12 polymer 1 1 419 ? ? ? 
PRD_000752 H204 H204 H 0 0 N N N 9.617   3.850   -6.275  9.617   3.850   -6.275  ILE 29 HD13 polymer 1 1 420 ? ? ? 
PRD_000752 H205 H205 H 0 1 N N N 2.758   3.467   -6.998  2.758   3.467   -6.998  PRO 30 HA   polymer 1 1 421 ? ? ? 
PRD_000752 H206 H206 H 0 1 N N N 3.415   2.474   -9.606  3.415   2.474   -9.606  PRO 30 HB2  polymer 1 1 422 ? ? ? 
PRD_000752 H207 H207 H 0 1 N N N 2.103   3.622   -9.172  2.103   3.622   -9.172  PRO 30 HB3  polymer 1 1 423 ? ? ? 
PRD_000752 H208 H208 H 0 1 N N N 4.607   4.162   -10.594 4.607   4.162   -10.594 PRO 30 HG2  polymer 1 1 424 ? ? ? 
PRD_000752 H209 H209 H 0 1 N N N 3.243   5.283   -10.260 3.243   5.283   -10.260 PRO 30 HG3  polymer 1 1 425 ? ? ? 
PRD_000752 H210 H210 H 0 1 N N N 4.524   6.355   -8.683  4.524   6.354   -8.683  PRO 30 HD2  polymer 1 1 426 ? ? ? 
PRD_000752 H211 H211 H 0 1 N N N 5.875   5.211   -8.991  5.875   5.211   -8.991  PRO 30 HD3  polymer 1 1 427 ? ? ? 
# 
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_000752 N1   C1   SING N N 1   
PRD_000752 N1   H1   SING N N 2   
PRD_000752 C1   C2   SING N N 3   
PRD_000752 C1   C3   SING N N 4   
PRD_000752 C1   H2   SING N N 5   
PRD_000752 C2   O1   DOUB N N 6   
PRD_000752 C3   S1   SING N N 7   
PRD_000752 C3   H3   SING N N 8   
PRD_000752 C3   H4   SING N N 9   
PRD_000752 N2   C4   SING N N 10  
PRD_000752 N2   H5   SING N N 11  
PRD_000752 C4   C5   SING N N 12  
PRD_000752 C4   H6   SING N N 13  
PRD_000752 C4   H7   SING N N 14  
PRD_000752 C5   O2   DOUB N N 15  
PRD_000752 N3   C6   SING N N 16  
PRD_000752 N3   H8   SING N N 17  
PRD_000752 C6   C7   SING N N 18  
PRD_000752 C6   C8   SING N N 19  
PRD_000752 C6   H9   SING N N 20  
PRD_000752 C7   O3   DOUB N N 21  
PRD_000752 C8   C9   SING N N 22  
PRD_000752 C8   H10  SING N N 23  
PRD_000752 C8   H11  SING N N 24  
PRD_000752 C9   C10  SING N N 25  
PRD_000752 C9   H12  SING N N 26  
PRD_000752 C9   H13  SING N N 27  
PRD_000752 C10  O4   DOUB N N 28  
PRD_000752 C10  O5   SING N N 29  
PRD_000752 O5   H14  SING N N 30  
PRD_000752 N4   C11  SING N N 31  
PRD_000752 N4   H15  SING N N 32  
PRD_000752 C11  C12  SING N N 33  
PRD_000752 C11  C13  SING N N 34  
PRD_000752 C11  H16  SING N N 35  
PRD_000752 C12  O6   DOUB N N 36  
PRD_000752 C13  O7   SING N N 37  
PRD_000752 C13  H17  SING N N 38  
PRD_000752 C13  H18  SING N N 39  
PRD_000752 O7   H19  SING N N 40  
PRD_000752 N5   C14  SING N N 41  
PRD_000752 N5   H20  SING N N 42  
PRD_000752 C14  C15  SING N N 43  
PRD_000752 C14  C16  SING N N 44  
PRD_000752 C14  H21  SING N N 45  
PRD_000752 C15  O8   DOUB N N 46  
PRD_000752 C16  S2   SING N N 47  
PRD_000752 C16  H22  SING N N 48  
PRD_000752 C16  H23  SING N N 49  
PRD_000752 N6   C17  SING N N 50  
PRD_000752 N6   H24  SING N N 51  
PRD_000752 C17  C18  SING N N 52  
PRD_000752 C17  C19  SING N N 53  
PRD_000752 C17  H25  SING N N 54  
PRD_000752 C18  O9   DOUB N N 55  
PRD_000752 C19  C20  SING N N 56  
PRD_000752 C19  C21  SING N N 57  
PRD_000752 C19  H26  SING N N 58  
PRD_000752 C20  H27  SING N N 59  
PRD_000752 C20  H28  SING N N 60  
PRD_000752 C20  H29  SING N N 61  
PRD_000752 C21  H30  SING N N 62  
PRD_000752 C21  H31  SING N N 63  
PRD_000752 C21  H32  SING N N 64  
PRD_000752 N7   C22  SING N N 65  
PRD_000752 N7   H33  SING N N 66  
PRD_000752 C22  C23  SING N N 67  
PRD_000752 C22  C24  SING N N 68  
PRD_000752 C22  H34  SING N N 69  
PRD_000752 C23  O10  DOUB N N 70  
PRD_000752 C24  C25  SING N N 71  
PRD_000752 C24  H35  SING N N 72  
PRD_000752 C24  H36  SING N N 73  
PRD_000752 C25  C26  DOUB Y N 74  
PRD_000752 C25  C27  SING Y N 75  
PRD_000752 C26  N8   SING Y N 76  
PRD_000752 C26  H37  SING N N 77  
PRD_000752 C27  C28  DOUB Y N 78  
PRD_000752 C27  C29  SING Y N 79  
PRD_000752 N8   C28  SING Y N 80  
PRD_000752 N8   H38  SING N N 81  
PRD_000752 C28  C30  SING Y N 82  
PRD_000752 C29  C31  DOUB Y N 83  
PRD_000752 C29  H39  SING N N 84  
PRD_000752 C30  C32  DOUB Y N 85  
PRD_000752 C30  H40  SING N N 86  
PRD_000752 C31  C32  SING Y N 87  
PRD_000752 C31  H41  SING N N 88  
PRD_000752 C32  H42  SING N N 89  
PRD_000752 N9   C33  SING N N 90  
PRD_000752 N9   H43  SING N N 91  
PRD_000752 C33  C34  SING N N 92  
PRD_000752 C33  C35  SING N N 93  
PRD_000752 C33  H44  SING N N 94  
PRD_000752 C34  O11  DOUB N N 95  
PRD_000752 C35  C36  SING N N 96  
PRD_000752 C35  C37  SING N N 97  
PRD_000752 C35  H45  SING N N 98  
PRD_000752 C36  C38  SING N N 99  
PRD_000752 C36  H46  SING N N 100 
PRD_000752 C36  H47  SING N N 101 
PRD_000752 C37  H48  SING N N 102 
PRD_000752 C37  H49  SING N N 103 
PRD_000752 C37  H50  SING N N 104 
PRD_000752 C38  H51  SING N N 105 
PRD_000752 C38  H52  SING N N 106 
PRD_000752 C38  H53  SING N N 107 
PRD_000752 N10  C39  SING N N 108 
PRD_000752 N10  C43  SING N N 109 
PRD_000752 C39  C40  SING N N 110 
PRD_000752 C39  C41  SING N N 111 
PRD_000752 C39  H54  SING N N 112 
PRD_000752 C40  O12  DOUB N N 113 
PRD_000752 C41  C42  SING N N 114 
PRD_000752 C41  H55  SING N N 115 
PRD_000752 C41  H56  SING N N 116 
PRD_000752 C42  C43  SING N N 117 
PRD_000752 C42  H57  SING N N 118 
PRD_000752 C42  H58  SING N N 119 
PRD_000752 C43  H59  SING N N 120 
PRD_000752 C43  H60  SING N N 121 
PRD_000752 N11  C44  SING N N 122 
PRD_000752 N11  H61  SING N N 123 
PRD_000752 C44  C45  SING N N 124 
PRD_000752 C44  C46  SING N N 125 
PRD_000752 C44  H62  SING N N 126 
PRD_000752 C45  O13  DOUB N N 127 
PRD_000752 C46  S3   SING N N 128 
PRD_000752 C46  H63  SING N N 129 
PRD_000752 C46  H64  SING N N 130 
PRD_000752 N12  C47  SING N N 131 
PRD_000752 N12  H65  SING N N 132 
PRD_000752 C47  C48  SING N N 133 
PRD_000752 C47  C49  SING N N 134 
PRD_000752 C47  H66  SING N N 135 
PRD_000752 C48  O14  DOUB N N 136 
PRD_000752 C49  C50  SING N N 137 
PRD_000752 C49  C51  SING N N 138 
PRD_000752 C49  H67  SING N N 139 
PRD_000752 C50  C52  SING N N 140 
PRD_000752 C50  H68  SING N N 141 
PRD_000752 C50  H69  SING N N 142 
PRD_000752 C51  H70  SING N N 143 
PRD_000752 C51  H71  SING N N 144 
PRD_000752 C51  H72  SING N N 145 
PRD_000752 C52  H73  SING N N 146 
PRD_000752 C52  H74  SING N N 147 
PRD_000752 C52  H75  SING N N 148 
PRD_000752 N13  C53  SING N N 149 
PRD_000752 N13  H76  SING N N 150 
PRD_000752 C53  C54  SING N N 151 
PRD_000752 C53  C55  SING N N 152 
PRD_000752 C53  H77  SING N N 153 
PRD_000752 C54  O15  DOUB N N 154 
PRD_000752 C55  O16  SING N N 155 
PRD_000752 C55  H78  SING N N 156 
PRD_000752 C55  H79  SING N N 157 
PRD_000752 O16  H80  SING N N 158 
PRD_000752 N14  C56  SING N N 159 
PRD_000752 N14  H81  SING N N 160 
PRD_000752 C56  C57  SING N N 161 
PRD_000752 C56  C58  SING N N 162 
PRD_000752 C56  H82  SING N N 163 
PRD_000752 C57  O17  DOUB N N 164 
PRD_000752 C58  H83  SING N N 165 
PRD_000752 C58  H84  SING N N 166 
PRD_000752 C58  H85  SING N N 167 
PRD_000752 N15  C59  SING N N 168 
PRD_000752 N15  H86  SING N N 169 
PRD_000752 C59  C60  SING N N 170 
PRD_000752 C59  C61  SING N N 171 
PRD_000752 C59  H87  SING N N 172 
PRD_000752 C60  O18  DOUB N N 173 
PRD_000752 C61  H88  SING N N 174 
PRD_000752 C61  H89  SING N N 175 
PRD_000752 C61  H90  SING N N 176 
PRD_000752 N16  C62  SING N N 177 
PRD_000752 N16  H91  SING N N 178 
PRD_000752 C62  C63  SING N N 179 
PRD_000752 C62  C64  SING N N 180 
PRD_000752 C62  H92  SING N N 181 
PRD_000752 C63  O19  DOUB N N 182 
PRD_000752 C64  C65  SING N N 183 
PRD_000752 C64  H93  SING N N 184 
PRD_000752 C64  H94  SING N N 185 
PRD_000752 C65  C66  SING N N 186 
PRD_000752 C65  C67  SING N N 187 
PRD_000752 C65  H95  SING N N 188 
PRD_000752 C66  H96  SING N N 189 
PRD_000752 C66  H97  SING N N 190 
PRD_000752 C66  H98  SING N N 191 
PRD_000752 C67  H99  SING N N 192 
PRD_000752 C67  H100 SING N N 193 
PRD_000752 C67  H101 SING N N 194 
PRD_000752 N17  C68  SING N N 195 
PRD_000752 N17  H102 SING N N 196 
PRD_000752 C68  C69  SING N N 197 
PRD_000752 C68  H103 SING N N 198 
PRD_000752 C68  H104 SING N N 199 
PRD_000752 C69  O20  DOUB N N 200 
PRD_000752 N18  C70  SING N N 201 
PRD_000752 N18  H105 SING N N 202 
PRD_000752 C70  C71  SING N N 203 
PRD_000752 C70  C72  SING N N 204 
PRD_000752 C70  H106 SING N N 205 
PRD_000752 C71  O21  DOUB N N 206 
PRD_000752 C72  S4   SING N N 207 
PRD_000752 C72  H107 SING N N 208 
PRD_000752 C72  H108 SING N N 209 
PRD_000752 N19  C73  SING N N 210 
PRD_000752 N19  H109 SING N N 211 
PRD_000752 C73  C74  SING N N 212 
PRD_000752 C73  C75  SING N N 213 
PRD_000752 C73  H110 SING N N 214 
PRD_000752 C74  O22  DOUB N N 215 
PRD_000752 C75  O23  SING N N 216 
PRD_000752 C75  H111 SING N N 217 
PRD_000752 C75  H112 SING N N 218 
PRD_000752 O23  H113 SING N N 219 
PRD_000752 N20  C76  SING N N 220 
PRD_000752 N20  H114 SING N N 221 
PRD_000752 C76  C77  SING N N 222 
PRD_000752 C76  C78  SING N N 223 
PRD_000752 C76  H115 SING N N 224 
PRD_000752 C77  O24  DOUB N N 225 
PRD_000752 C78  S5   SING N N 226 
PRD_000752 C78  H116 SING N N 227 
PRD_000752 C78  H117 SING N N 228 
PRD_000752 N21  C79  SING N N 229 
PRD_000752 N21  H118 SING N N 230 
PRD_000752 C79  C80  SING N N 231 
PRD_000752 C79  C81  SING N N 232 
PRD_000752 C79  H119 SING N N 233 
PRD_000752 C80  O25  DOUB N N 234 
PRD_000752 C81  C82  SING N N 235 
PRD_000752 C81  H120 SING N N 236 
PRD_000752 C81  H121 SING N N 237 
PRD_000752 C82  C83  SING N N 238 
PRD_000752 C82  H122 SING N N 239 
PRD_000752 C82  H123 SING N N 240 
PRD_000752 C83  C84  SING N N 241 
PRD_000752 C83  H124 SING N N 242 
PRD_000752 C83  H125 SING N N 243 
PRD_000752 C84  N22  SING N N 244 
PRD_000752 C84  H126 SING N N 245 
PRD_000752 C84  H127 SING N N 246 
PRD_000752 N22  H128 SING N N 247 
PRD_000752 N22  H129 SING N N 248 
PRD_000752 N22  H130 SING N N 249 
PRD_000752 N23  C85  SING N N 250 
PRD_000752 N23  H131 SING N N 251 
PRD_000752 C85  C86  SING N N 252 
PRD_000752 C85  C87  SING N N 253 
PRD_000752 C85  H132 SING N N 254 
PRD_000752 C86  O26  DOUB N N 255 
PRD_000752 C87  C88  SING N N 256 
PRD_000752 C87  H133 SING N N 257 
PRD_000752 C87  H134 SING N N 258 
PRD_000752 C88  O27  DOUB N N 259 
PRD_000752 C88  N24  SING N N 260 
PRD_000752 N24  H135 SING N N 261 
PRD_000752 N24  H136 SING N N 262 
PRD_000752 N25  C89  SING N N 263 
PRD_000752 N25  H137 SING N N 264 
PRD_000752 C89  C90  SING N N 265 
PRD_000752 C89  C91  SING N N 266 
PRD_000752 C89  H138 SING N N 267 
PRD_000752 C90  O28  DOUB N N 268 
PRD_000752 C91  C92  SING N N 269 
PRD_000752 C91  H139 SING N N 270 
PRD_000752 C91  H140 SING N N 271 
PRD_000752 C92  C93  SING N N 272 
PRD_000752 C92  H141 SING N N 273 
PRD_000752 C92  H142 SING N N 274 
PRD_000752 C93  C94  SING N N 275 
PRD_000752 C93  H143 SING N N 276 
PRD_000752 C93  H144 SING N N 277 
PRD_000752 C94  N26  SING N N 278 
PRD_000752 C94  H145 SING N N 279 
PRD_000752 C94  H146 SING N N 280 
PRD_000752 N26  H147 SING N N 281 
PRD_000752 N26  H148 SING N N 282 
PRD_000752 N26  H149 SING N N 283 
PRD_000752 N27  C95  SING N N 284 
PRD_000752 N27  H150 SING N N 285 
PRD_000752 C95  C96  SING N N 286 
PRD_000752 C95  C97  SING N N 287 
PRD_000752 C95  H151 SING N N 288 
PRD_000752 C96  O29  DOUB N N 289 
PRD_000752 C97  C98  SING N N 290 
PRD_000752 C97  C99  SING N N 291 
PRD_000752 C97  H152 SING N N 292 
PRD_000752 C98  H153 SING N N 293 
PRD_000752 C98  H154 SING N N 294 
PRD_000752 C98  H155 SING N N 295 
PRD_000752 C99  H156 SING N N 296 
PRD_000752 C99  H157 SING N N 297 
PRD_000752 C99  H158 SING N N 298 
PRD_000752 N28  C100 SING N N 299 
PRD_000752 N28  H159 SING N N 300 
PRD_000752 C100 C101 SING N N 301 
PRD_000752 C100 C102 SING N N 302 
PRD_000752 C100 H160 SING N N 303 
PRD_000752 C101 O30  DOUB N N 304 
PRD_000752 C102 S6   SING N N 305 
PRD_000752 C102 H161 SING N N 306 
PRD_000752 C102 H162 SING N N 307 
PRD_000752 N29  C103 SING N N 308 
PRD_000752 N29  H163 SING N N 309 
PRD_000752 C103 C104 SING N N 310 
PRD_000752 C103 C105 SING N N 311 
PRD_000752 C103 H164 SING N N 312 
PRD_000752 C104 O31  DOUB N N 313 
PRD_000752 C105 C106 SING N N 314 
PRD_000752 C105 H165 SING N N 315 
PRD_000752 C105 H166 SING N N 316 
PRD_000752 C106 C107 DOUB Y N 317 
PRD_000752 C106 C108 SING Y N 318 
PRD_000752 C107 C109 SING Y N 319 
PRD_000752 C107 H167 SING N N 320 
PRD_000752 C108 C110 DOUB Y N 321 
PRD_000752 C108 H168 SING N N 322 
PRD_000752 C109 C111 DOUB Y N 323 
PRD_000752 C109 H169 SING N N 324 
PRD_000752 C110 C111 SING Y N 325 
PRD_000752 C110 H170 SING N N 326 
PRD_000752 C111 O32  SING N N 327 
PRD_000752 O32  H171 SING N N 328 
PRD_000752 N30  C112 SING N N 329 
PRD_000752 N30  H172 SING N N 330 
PRD_000752 C112 C113 SING N N 331 
PRD_000752 C112 C114 SING N N 332 
PRD_000752 C112 H173 SING N N 333 
PRD_000752 C113 O33  DOUB N N 334 
PRD_000752 C114 C115 SING N N 335 
PRD_000752 C114 H174 SING N N 336 
PRD_000752 C114 H175 SING N N 337 
PRD_000752 C115 C116 SING N N 338 
PRD_000752 C115 H176 SING N N 339 
PRD_000752 C115 H177 SING N N 340 
PRD_000752 C116 N31  SING N N 341 
PRD_000752 C116 H178 SING N N 342 
PRD_000752 C116 H179 SING N N 343 
PRD_000752 N31  C117 SING N N 344 
PRD_000752 N31  H180 SING N N 345 
PRD_000752 C117 N32  SING N N 346 
PRD_000752 C117 N33  DOUB N N 347 
PRD_000752 N32  H181 SING N N 348 
PRD_000752 N32  H182 SING N N 349 
PRD_000752 N33  H183 SING N N 350 
PRD_000752 N33  H184 SING N N 351 
PRD_000752 N34  C118 SING N N 352 
PRD_000752 N34  H185 SING N N 353 
PRD_000752 C118 C119 SING N N 354 
PRD_000752 C118 C120 SING N N 355 
PRD_000752 C118 H186 SING N N 356 
PRD_000752 C119 O34  DOUB N N 357 
PRD_000752 C120 C121 SING N N 358 
PRD_000752 C120 H187 SING N N 359 
PRD_000752 C120 H188 SING N N 360 
PRD_000752 C121 O35  DOUB N N 361 
PRD_000752 C121 N35  SING N N 362 
PRD_000752 N35  H189 SING N N 363 
PRD_000752 N35  H190 SING N N 364 
PRD_000752 N36  C122 SING N N 365 
PRD_000752 N36  H191 SING N N 366 
PRD_000752 C122 C123 SING N N 367 
PRD_000752 C122 H192 SING N N 368 
PRD_000752 C122 H193 SING N N 369 
PRD_000752 C123 O36  DOUB N N 370 
PRD_000752 N37  C124 SING N N 371 
PRD_000752 N37  H194 SING N N 372 
PRD_000752 C124 C125 SING N N 373 
PRD_000752 C124 C126 SING N N 374 
PRD_000752 C124 H195 SING N N 375 
PRD_000752 C125 O37  DOUB N N 376 
PRD_000752 C126 C127 SING N N 377 
PRD_000752 C126 C128 SING N N 378 
PRD_000752 C126 H196 SING N N 379 
PRD_000752 C127 C129 SING N N 380 
PRD_000752 C127 H197 SING N N 381 
PRD_000752 C127 H198 SING N N 382 
PRD_000752 C128 H199 SING N N 383 
PRD_000752 C128 H200 SING N N 384 
PRD_000752 C128 H201 SING N N 385 
PRD_000752 C129 H202 SING N N 386 
PRD_000752 C129 H203 SING N N 387 
PRD_000752 C129 H204 SING N N 388 
PRD_000752 N38  C130 SING N N 389 
PRD_000752 N38  C134 SING N N 390 
PRD_000752 C130 C131 SING N N 391 
PRD_000752 C130 C132 SING N N 392 
PRD_000752 C130 H205 SING N N 393 
PRD_000752 C131 O38  DOUB N N 394 
PRD_000752 C132 C133 SING N N 395 
PRD_000752 C132 H206 SING N N 396 
PRD_000752 C132 H207 SING N N 397 
PRD_000752 C133 C134 SING N N 398 
PRD_000752 C133 H208 SING N N 399 
PRD_000752 C133 H209 SING N N 400 
PRD_000752 C134 H210 SING N N 401 
PRD_000752 C134 H211 SING N N 402 
PRD_000752 N1   C131 SING N N 403 
PRD_000752 C2   N2   SING N N 404 
PRD_000752 C5   N3   SING N N 405 
PRD_000752 C7   N4   SING N N 406 
PRD_000752 C12  N5   SING N N 407 
PRD_000752 C15  N6   SING N N 408 
PRD_000752 C18  N7   SING N N 409 
PRD_000752 C23  N9   SING N N 410 
PRD_000752 C34  N10  SING N N 411 
PRD_000752 C40  N11  SING N N 412 
PRD_000752 C45  N12  SING N N 413 
PRD_000752 C48  N13  SING N N 414 
PRD_000752 C54  N14  SING N N 415 
PRD_000752 C57  N15  SING N N 416 
PRD_000752 C60  N16  SING N N 417 
PRD_000752 C63  N17  SING N N 418 
PRD_000752 C69  N18  SING N N 419 
PRD_000752 C71  N19  SING N N 420 
PRD_000752 C74  N20  SING N N 421 
PRD_000752 C77  N21  SING N N 422 
PRD_000752 C80  N23  SING N N 423 
PRD_000752 C86  N25  SING N N 424 
PRD_000752 C90  N27  SING N N 425 
PRD_000752 C96  N28  SING N N 426 
PRD_000752 C101 N29  SING N N 427 
PRD_000752 C104 N30  SING N N 428 
PRD_000752 C113 N34  SING N N 429 
PRD_000752 C119 N36  SING N N 430 
PRD_000752 C123 N37  SING N N 431 
PRD_000752 C125 N38  SING N N 432 
PRD_000752 S1   S4   SING N N 433 
PRD_000752 S2   S5   SING N N 434 
PRD_000752 S3   S6   SING N N 435 
# 
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_000752 InChI            InChI                1.03  
;InChI=1S/C134H208N38O38S6/c1-15-66(10)104-131(208)160-85(54-173)119(196)147-69(13)107(184)146-70(14)108(185)153-80(45-63(4)5)109(186)143-52-99(180)149-89-58-212-211-57-88-111(188)145-51-98(179)148-79(38-39-101(182)183)114(191)158-86(55-174)120(197)162-92-61-215-213-59-90(161-121(198)87(56-175)159-122(89)199)123(200)152-76(29-20-22-40-135)112(189)156-84(49-97(138)178)117(194)150-77(30-21-23-41-136)115(192)167-103(65(8)9)130(207)165-91(60-214-216-62-93(126(203)169-104)164-128(205)95-33-26-44-172(95)133(210)106(68(12)17-3)170-118(195)82(157-129(206)102(64(6)7)168-125(92)202)47-72-50-142-75-28-19-18-27-74(72)75)124(201)154-81(46-71-34-36-73(176)37-35-71)116(193)151-78(31-24-42-141-134(139)140)113(190)155-83(48-96(137)177)110(187)144-53-100(181)166-105(67(11)16-2)132(209)171-43-25-32-94(171)127(204)163-88/h18-19,27-28,34-37,50,63-70,76-95,102-106,142,173-176H,15-17,20-26,29-33,38-49,51-62,135-136H2,1-14H3,(H2,137,177)(H2,138,178)(H,143,186)(H,144,187)(H,145,188)(H,146,184)(H,147,196)(H,148,179)(H,149,180)(H,150,194)(H,151,193)(H,152,200)(H,153,185)(H,154,201)(H,155,190)(H,156,189)(H,157,206)(H,158,191)(H,159,199)(H,160,208)(H,161,198)(H,162,197)(H,163,204)(H,164,205)(H,165,207)(H,166,181)(H,167,192)(H,168,202)(H,169,203)(H,170,195)(H,182,183)(H4,139,140,141)/p+3/t66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-/m0/s1
;
PRD_000752 InChIKey         InChI                1.03  OEDKDVKQFDPTHK-UBIDWWFKSA-Q 
PRD_000752 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc6ccc(O)cc6)NC3=O)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N2)C(C)C" 
PRD_000752 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH]2CSSC[CH]3NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]4CSSC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)CNC(=O)[CH](CSSC[CH](NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)N[CH](CO)C(=O)N4)NC(=O)[CH]5CCCN5C(=O)[CH](NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc6ccc(O)cc6)NC3=O)[CH](C)CC)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N[CH]([CH](C)CC)C(=O)N9CCC[CH]9C(=O)N2)C(C)C" 
PRD_000752 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)Cc6c[nH]c7c6cccc7)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=[NH2+])N)Cc9ccc(cc9)O)C(C)C)CCCC[NH3+])CC(=O)N)CCCC[NH3+])NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO" 
PRD_000752 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)Cc6c[nH]c7c6cccc7)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=[NH2+])N)Cc9ccc(cc9)O)C(C)C)CCCC[NH3+])CC(=O)N)CCCC[NH3+])NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO" 
# 
