data_PRDCC_002559
# 
_chem_comp.id                                    PRD_002559 
_chem_comp.name                                  "Stapled peptide" 
_chem_comp.formula                               "C75 H105 N26 O17" 
_chem_comp.formula_weight                        1642.800 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002559 C1   C1   C 0 1 N N N 21.529 69.690 10.798 -3.667  1.271   -2.486 ACE   1  C    polymer     1 1 Y N Y 1   
PRD_002559 O1   O1   O 0 1 N N N 21.861 70.668 10.128 -3.510  2.053   -1.573 ACE   1  O    polymer     1 1 Y N Y 2   
PRD_002559 C2   C2   C 0 1 N N N 20.455 69.774 11.840 -3.312  1.676   -3.894 ACE   1  CH3  polymer     1 1 N N N 3   
PRD_002559 N1   N1   N 0 1 N N N 22.108 68.495 10.645 -4.152  0.038   -2.242 GLY   2  N    polymer     1 1 Y Y N 4   
PRD_002559 C3   C3   C 0 1 N N N 23.159 68.281 9.670  -4.384  -0.398  -0.862 GLY   2  CA   polymer     1 1 Y N N 5   
PRD_002559 C4   C4   C 0 1 N N N 24.314 67.379 10.068 -4.803  -1.845  -0.857 GLY   2  C    polymer     1 1 Y N Y 6   
PRD_002559 O2   O2   O 0 1 N N N 25.047 66.889 9.210  -4.804  -2.481  -1.890 GLY   2  O    polymer     1 1 Y N Y 7   
PRD_002559 N2   N2   N 0 1 N N N 24.472 67.147 11.376 -5.177  -2.434  0.297  GLY   3  N    polymer     1 1 Y Y N 8   
PRD_002559 C5   C5   C 0 1 N N N 25.301 66.050 11.877 -5.681  -3.809  0.287  GLY   3  CA   polymer     1 1 Y N N 9   
PRD_002559 C6   C6   C 0 1 N N N 24.456 64.970 12.615 -4.661  -4.714  -0.346 GLY   3  C    polymer     1 1 Y N Y 10  
PRD_002559 O3   O3   O 0 1 N N N 24.895 63.853 12.688 -4.559  -4.731  -1.555 GLY   3  O    polymer     1 1 Y N Y 11  
PRD_002559 N3   N3   N 0 1 N N N 23.128 65.226 12.667 -3.850  -5.514  0.396  ARG   4  N    polymer     1 1 Y Y N 12  
PRD_002559 C7   C7   C 0 1 N N S 21.869 64.494 12.784 -3.021  -6.459  -0.384 ARG   4  CA   polymer     1 1 Y N N 13  
PRD_002559 C8   C8   C 0 1 N N N 21.737 63.388 11.740 -1.814  -6.871  0.414  ARG   4  C    polymer     1 1 Y N Y 14  
PRD_002559 O4   O4   O 0 1 N N N 21.922 63.644 10.548 -1.725  -6.590  1.590  ARG   4  O    polymer     1 1 Y N Y 15  
PRD_002559 C9   C9   C 0 1 N N N 20.659 65.443 12.730 -2.567  -5.785  -1.680 ARG   4  CB   polymer     1 1 N N N 16  
PRD_002559 C10  C10  C 0 1 N N N 20.452 66.251 14.002 -1.929  -4.433  -1.355 ARG   4  CG   polymer     1 1 N N N 17  
PRD_002559 C11  C11  C 0 1 N N N 19.108 66.940 13.983 -1.520  -3.736  -2.655 ARG   4  CD   polymer     1 1 N N N 18  
PRD_002559 N4   N4   N 0 1 N N N 19.094 68.156 14.799 -0.983  -2.408  -2.349 ARG   4  NE   polymer     1 1 N N N 19  
PRD_002559 C12  C12  C 0 1 N N N 18.324 68.335 15.867 -0.629  -1.563  -3.365 ARG   4  CZ   polymer     1 1 N N N 20  
PRD_002559 N5   N5   N 0 1 N N N 18.367 69.478 16.537 -0.830  -1.923  -4.631 ARG   4  NH1  polymer     1 1 N N N 21  
PRD_002559 N6   N6   N 1 1 N N N 17.494 67.378 16.265 -0.083  -0.380  -3.087 ARG   4  NH2  polymer     1 1 N N N 22  
PRD_002559 N7   N7   N 0 1 N N N 21.422 62.159 12.190 -0.824  -7.566  -0.211 LEU   5  N    polymer     1 1 Y Y N 23  
PRD_002559 C13  C13  C 0 1 N N S 21.207 61.014 11.310 0.337   -7.949  0.613  LEU   5  CA   polymer     1 1 Y N N 24  
PRD_002559 C14  C14  C 0 1 N N N 19.740 60.587 11.417 1.597   -7.668  -0.167 LEU   5  C    polymer     1 1 Y N Y 25  
PRD_002559 O5   O5   O 0 1 N N N 19.306 60.116 12.475 1.557   -7.525  -1.370 LEU   5  O    polymer     1 1 Y N Y 26  
PRD_002559 C15  C15  C 0 1 N N N 22.179 59.865 11.631 0.262   -9.441  0.945  LEU   5  CB   polymer     1 1 N N N 27  
PRD_002559 C16  C16  C 0 1 N N N 22.035 58.555 10.827 -0.942  -9.700  1.853  LEU   5  CG   polymer     1 1 N N N 28  
PRD_002559 C17  C17  C 0 1 N N N 22.141 58.787 9.314  -1.067  -11.202 2.118  LEU   5  CD1  polymer     1 1 N N N 29  
PRD_002559 C18  C18  C 0 1 N N N 23.070 57.551 11.262 -0.749  -8.963  3.180  LEU   5  CD2  polymer     1 1 N N N 30  
PRD_002559 N8   N8   N 0 1 N N N 18.977 60.806 10.319 2.780   -7.577  0.503  TYR   6  N    polymer     1 1 Y Y N 31  
PRD_002559 C19  C19  C 0 1 N N S 17.537 60.559 10.183 3.973   -7.286  -0.322 TYR   6  CA   polymer     1 1 Y N N 32  
PRD_002559 C20  C20  C 0 1 N N N 16.721 61.374 11.206 4.879   -6.371  0.461  TYR   6  C    polymer     1 1 Y N Y 33  
PRD_002559 O6   O6   O 0 1 N N N 15.693 60.899 11.702 4.841   -6.365  1.673  TYR   6  O    polymer     1 1 Y N Y 34  
PRD_002559 C21  C21  C 0 1 N N N 17.192 59.057 10.236 3.547   -6.602  -1.622 TYR   6  CB   polymer     1 1 N N N 35  
PRD_002559 C22  C22  C 0 1 Y N N 17.637 58.258 9.031  3.006   -5.229  -1.313 TYR   6  CG   polymer     1 1 N N N 36  
PRD_002559 C23  C23  C 0 1 Y N N 17.016 58.418 7.795  3.851   -4.135  -1.329 TYR   6  CD1  polymer     1 1 N N N 37  
PRD_002559 C24  C24  C 0 1 Y N N 18.613 57.271 9.148  1.664   -5.066  -1.021 TYR   6  CD2  polymer     1 1 N N N 38  
PRD_002559 C25  C25  C 0 1 Y N N 17.405 57.666 6.687  3.357   -2.876  -1.046 TYR   6  CE1  polymer     1 1 N N N 39  
PRD_002559 C26  C26  C 0 1 Y N N 19.001 56.503 8.051  1.166   -3.809  -0.738 TYR   6  CE2  polymer     1 1 N N N 40  
PRD_002559 C27  C27  C 0 1 Y N N 18.401 56.709 6.819  2.013   -2.710  -0.747 TYR   6  CZ   polymer     1 1 N N N 41  
PRD_002559 O7   O7   O 0 1 N N N 18.784 55.956 5.732  1.525   -1.473  -0.468 TYR   6  OH   polymer     1 1 N N N 42  
PRD_002559 N9   N9   N 0 1 N N N 17.205 62.585 11.503 5.738   -5.552  -0.201 GLY   7  N    polymer     1 1 Y Y N 43  
PRD_002559 C28  C28  C 0 1 N N N 16.589 63.512 12.447 6.619   -4.706  0.627  GLY   7  CA   polymer     1 1 Y N N 44  
PRD_002559 C29  C29  C 0 1 N N N 17.115 63.434 13.868 6.915   -3.435  -0.128 GLY   7  C    polymer     1 1 Y N Y 45  
PRD_002559 O8   O8   O 0 1 N N N 16.877 64.352 14.661 6.727   -3.368  -1.324 GLY   7  O    polymer     1 1 Y N Y 46  
PRD_002559 N10  N10  N 0 1 N N N 17.824 62.333 14.209 7.398   -2.364  0.562  PHE   8  N    polymer     1 1 Y Y N 47  
PRD_002559 C30  C30  C 0 1 N N S 18.378 62.092 15.545 7.696   -1.158  -0.239 PHE   8  CA   polymer     1 1 Y N N 48  
PRD_002559 C31  C31  C 0 1 N N N 19.758 62.675 15.704 7.251   0.053   0.539  PHE   8  C    polymer     1 1 Y N Y 49  
PRD_002559 O9   O9   O 0 1 N N N 20.634 62.422 14.870 7.058   -0.021  1.734  PHE   8  O    polymer     1 1 Y N Y 50  
PRD_002559 C32  C32  C 0 1 N N N 18.487 60.583 15.838 6.940   -1.223  -1.568 PHE   8  CB   polymer     1 1 N N N 51  
PRD_002559 C33  C33  C 0 1 Y N N 17.203 59.790 15.905 7.244   0.010   -2.379 PHE   8  CG   polymer     1 1 N N N 52  
PRD_002559 C34  C34  C 0 1 Y N N 16.461 59.734 17.079 8.531   0.244   -2.825 PHE   8  CD1  polymer     1 1 N N N 53  
PRD_002559 C35  C35  C 0 1 Y N N 16.786 59.022 14.825 6.234   0.904   -2.682 PHE   8  CD2  polymer     1 1 N N N 54  
PRD_002559 C36  C36  C 0 1 Y N N 15.299 58.959 17.154 8.809   1.375   -3.570 PHE   8  CE1  polymer     1 1 N N N 55  
PRD_002559 C37  C37  C 0 1 Y N N 15.622 58.253 14.902 6.512   2.035   -3.427 PHE   8  CE2  polymer     1 1 N N N 56  
PRD_002559 C38  C38  C 0 1 Y N N 14.892 58.230 16.064 7.800   2.272   -3.868 PHE   8  CZ   polymer     1 1 N N N 57  
PRD_002559 N11  N11  N 0 1 N N N 19.988 63.367 16.829 7.069   1.228   -0.117 LYS   9  N    polymer     1 1 Y Y N 58  
PRD_002559 C39  C39  C 0 1 N N S 21.309 63.879 17.184 6.614   2.370   0.701  LYS   9  CA   polymer     1 1 Y N N 59  
PRD_002559 C40  C40  C 0 1 N N N 22.158 62.663 17.595 5.735   3.239   -0.155 LYS   9  C    polymer     1 1 Y N Y 60  
PRD_002559 O10  O10  O 0 1 N N N 21.609 61.629 17.993 5.789   3.152   -1.364 LYS   9  O    polymer     1 1 Y N Y 61  
PRD_002559 C41  C41  C 0 1 N N N 21.209 64.877 18.357 7.823   3.174   1.184  LYS   9  CB   polymer     1 1 N N N 62  
PRD_002559 C42  C42  C 0 1 N N N 20.623 66.245 18.010 8.664   2.314   2.128  LYS   9  CG   polymer     1 1 N N N 63  
PRD_002559 C43  C43  C 0 1 N N N 20.091 66.940 19.265 9.873   3.118   2.611  LYS   9  CD   polymer     1 1 N N N 64  
PRD_002559 C44  C44  C 0 1 N N N 20.140 68.446 19.186 10.714  2.257   3.555  LYS   9  CE   polymer     1 1 N N N 65  
PRD_002559 N12  N12  N 1 1 N N N 19.519 69.080 20.379 11.875  3.030   4.018  LYS   9  NZ   polymer     1 1 N N N 66  
PRD_002559 N13  N13  N 0 1 N N N 23.479 62.769 17.462 4.879   4.123   0.424  ILE   10 N    polymer     1 1 Y Y N 67  
PRD_002559 C45  C45  C 0 1 N N S 24.402 61.695 17.835 4.061   4.916   -0.517 ILE   10 CA   polymer     1 1 Y N N 68  
PRD_002559 C46  C46  C 0 1 N N N 24.893 61.948 19.257 2.952   5.598   0.237  ILE   10 C    polymer     1 1 Y N Y 69  
PRD_002559 O11  O11  O 0 1 N N N 25.313 63.062 19.577 3.141   6.001   1.365  ILE   10 O    polymer     1 1 Y N Y 70  
PRD_002559 C47  C47  C 0 1 N N S 25.558 61.488 16.805 3.462   3.990   -1.578 ILE   10 CB   polymer     1 1 N N N 71  
PRD_002559 C48  C48  C 0 1 N N N 25.052 61.457 15.332 2.953   4.825   -2.755 ILE   10 CG1  polymer     1 1 N N N 72  
PRD_002559 C49  C49  C 0 1 N N N 26.414 60.255 17.135 2.299   3.203   -0.970 ILE   10 CG2  polymer     1 1 N N N 73  
PRD_002559 C50  C50  C 0 1 N N N 24.023 60.335 14.950 2.501   3.895   -3.882 ILE   10 CD1  polymer     1 1 N N N 74  
PRD_002559 N14  N14  N 0 1 N N N 24.798 60.926 20.099 1.738   5.762   -0.353 HIS   11 N    polymer     1 1 Y Y N 75  
PRD_002559 C51  C51  C 0 1 N N S 25.180 61.025 21.528 0.732   6.546   0.391  HIS   11 CA   polymer     1 1 Y N N 76  
PRD_002559 C52  C52  C 0 1 N N N 26.691 60.829 21.669 -0.540  5.749   0.501  HIS   11 C    polymer     1 1 Y N Y 77  
PRD_002559 O12  O12  O 0 1 N N N 27.158 59.819 21.137 -0.493  4.554   0.703  HIS   11 O    polymer     1 1 Y N Y 78  
PRD_002559 C53  C53  C 0 1 N N N 24.432 59.956 22.325 0.451   7.853   -0.354 HIS   11 CB   polymer     1 1 N N N 79  
PRD_002559 C54  C54  C 0 1 Y N N 24.358 60.262 23.772 1.695   8.704   -0.360 HIS   11 CG   polymer     1 1 N N N 80  
PRD_002559 N15  N15  N 1 1 Y N N 23.691 61.355 24.247 2.611   8.755   -1.339 HIS   11 ND1  polymer     1 1 N N N 81  
PRD_002559 C55  C55  C 0 1 Y N N 24.869 59.632 24.840 2.079   9.552   0.613  HIS   11 CD2  polymer     1 1 N N N 82  
PRD_002559 C56  C56  C 0 1 Y N N 23.789 61.385 25.554 3.550   9.597   -1.007 HIS   11 CE1  polymer     1 1 N N N 83  
PRD_002559 N16  N16  N 0 1 Y N N 24.511 60.345 25.938 3.257   10.117  0.204  HIS   11 NE2  polymer     1 1 N N N 84  
PRD_002559 N17  N17  N 0 1 N N N 27.154 61.670 22.477 -1.745  6.374   0.375  GLY   12 N    polymer     1 1 Y Y N 85  
PRD_002559 C57  C57  C 0 1 N N N 28.508 61.347 22.973 -2.947  5.540   0.599  GLY   12 CA   polymer     1 1 Y N N 86  
PRD_002559 C58  C58  C 0 1 N N N 28.637 61.421 24.525 -2.529  4.122   0.889  GLY   12 C    polymer     1 1 Y N Y 87  
PRD_002559 O13  O13  O 0 1 N N N 28.731 62.509 25.093 -2.450  3.315   -0.013 GLY   12 O    polymer     1 1 Y N Y 88  
PRD_002559 N18  N18  N 0 1 N N N 28.691 60.248 25.160 -2.241  3.750   2.152  GLY   13 N    polymer     1 1 Y Y N 89  
PRD_002559 C59  C59  C 0 1 N N N 29.169 60.119 26.520 -1.731  2.403   2.421  GLY   13 CA   polymer     1 1 Y N N 90  
PRD_002559 C60  C60  C 0 1 N N N 28.183 60.513 27.604 -1.375  2.282   3.881  GLY   13 C    polymer     1 1 Y N Y 91  
PRD_002559 O14  O14  O 0 1 N N N 27.691 61.640 27.634 -1.446  3.253   4.604  GLY   13 O    polymer     1 1 Y N Y 92  
PRD_002559 N19  N19  N 0 1 N N N 27.957 59.586 28.535 -0.979  1.095   4.382  GLY   14 N    polymer     1 1 Y Y N 93  
PRD_002559 C61  C61  C 0 1 N N N 27.666 59.936 29.909 -0.739  0.951   5.820  GLY   14 CA   polymer     1 1 Y N N 94  
PRD_002559 C62  C62  C 0 1 N N N 28.908 60.332 30.682 -0.429  -0.490  6.135  GLY   14 C    polymer     1 1 Y N Y 95  
PRD_002559 O15  O15  O 0 1 N N N 29.239 61.520 30.747 -0.500  -1.330  5.264  GLY   14 O    polymer     1 1 Y N Y 96  
PRD_002559 N20  N20  N 0 1 N N N 29.614 59.354 31.230 -0.074  -0.844  7.386  NH2   15 N    polymer     1 1 Y Y N 97  
PRD_002559 N21  N21  N 0 1 Y N N 28.533 63.699 12.752 -9.615  -1.621  0.068  A1H27 16 N3   non-polymer 2 2 N N N 98  
PRD_002559 C63  C63  C 0 1 N N N 26.478 66.562 12.712 -6.977  -3.872  -0.517 A1H27 16 C5   non-polymer 2 2 N N N 99  
PRD_002559 C64  C64  C 0 1 Y N N 27.571 64.938 14.307 -7.478  -1.417  -0.239 A1H27 16 C6   non-polymer 2 2 N N N 100 
PRD_002559 C65  C65  C 0 1 Y N N 28.968 62.912 15.068 -8.847  0.759   -0.016 A1H27 16 C8   non-polymer 2 2 N N N 101 
PRD_002559 N22  N22  N 0 1 Y N N 28.698 63.653 20.594 -6.112  6.015   0.079  A1H27 16 N10  non-polymer 2 2 N N N 102 
PRD_002559 C66  C66  C 0 1 Y N N 30.257 61.262 16.909 -9.429  3.479   0.121  A1H27 16 C11  non-polymer 2 2 N N N 103 
PRD_002559 C67  C67  C 0 1 Y N N 29.445 62.301 17.358 -8.108  3.057   -0.013 A1H27 16 C12  non-polymer 2 2 N N N 104 
PRD_002559 C68  C68  C 0 1 Y N N 29.310 62.568 18.803 -7.045  4.091   -0.063 A1H27 16 C14  non-polymer 2 2 N N N 105 
PRD_002559 C69  C69  C 0 1 Y N N 29.763 61.849 19.876 -5.728  3.962   -0.380 A1H27 16 C15  non-polymer 2 2 N N N 106 
PRD_002559 C70  C70  C 0 1 N N N 29.593 62.242 22.365 -3.820  5.568   -0.656 A1H27 16 C16  non-polymer 2 2 N N N 107 
PRD_002559 N23  N23  N 0 1 Y N N 27.323 65.428 13.082 -7.839  -2.722  -0.256 A1H27 16 N2   non-polymer 2 2 N N N 108 
PRD_002559 O16  O16  O 0 1 N N N 31.784 59.156 15.993 -12.861 2.094   0.346  A1H27 16 O6   non-polymer 2 2 N N N 109 
PRD_002559 C71  C71  C 0 1 Y N N 30.427 61.044 15.542 -10.462 2.547   0.171  A1H27 16 C10  non-polymer 2 2 N N N 110 
PRD_002559 C72  C72  C 0 1 Y N N 28.791 63.115 16.435 -7.821  1.693   -0.085 A1H27 16 C13  non-polymer 2 2 N N N 111 
PRD_002559 C73  C73  C 0 1 Y N N 29.782 61.872 14.625 -10.172 1.190   0.100  A1H27 16 C9   non-polymer 2 2 N N N 112 
PRD_002559 C74  C74  C 0 1 Y N N 28.348 63.830 14.098 -8.623  -0.707  -0.068 A1H27 16 C7   non-polymer 2 2 N N N 113 
PRD_002559 O17  O17  O 0 1 N N N 31.479 59.723 13.859 -12.117 4.185   0.358  A1H27 16 O5   non-polymer 2 2 N N N 114 
PRD_002559 N24  N24  N 0 1 Y N N 27.916 64.679 12.135 -9.108  -2.793  -0.042 A1H27 16 N4   non-polymer 2 2 N N N 115 
PRD_002559 N25  N25  N 0 1 Y N N 29.366 62.544 20.955 -5.195  5.204   -0.313 A1H27 16 N5   non-polymer 2 2 N N N 116 
PRD_002559 N26  N26  N 0 1 Y N N 28.660 63.668 19.282 -7.227  5.398   0.234  A1H27 16 N11  non-polymer 2 2 N N N 117 
PRD_002559 C75  C75  C 0 1 N N N 31.272 59.911 15.056 -11.864 2.998   0.298  A1H27 16 C23  non-polymer 2 2 N N N 118 
PRD_002559 H1   H1   H 0 1 N N N 20.060 70.800 11.878 -2.271  1.420   -4.094 ACE   1  H1   polymer     1 1 N N N 119 
PRD_002559 H2   H2   H 0 1 N N N 19.642 69.078 11.586 -3.957  1.149   -4.597 ACE   1  H2   polymer     1 1 N N N 120 
PRD_002559 H3   H3   H 0 1 N N N 20.874 69.506 12.821 -3.450  2.750   -4.009 ACE   1  H3   polymer     1 1 N N N 121 
PRD_002559 H4   H4   H 0 1 N N N 21.809 67.731 11.217 -4.348  -0.562  -2.979 GLY   2  H    polymer     1 1 Y Y N 122 
PRD_002559 H5   H5   H 0 1 N N N 22.693 67.844 8.775  -3.467  -0.283  -0.286 GLY   2  HA2  polymer     1 1 Y N N 123 
PRD_002559 H6   H6   H 0 1 N N N 23.581 69.265 9.420  -5.172  0.210   -0.417 GLY   2  HA3  polymer     1 1 Y N N 124 
PRD_002559 H7   H7   H 0 1 N N N 24.009 67.742 12.032 -5.111  -1.947  1.133  GLY   3  H    polymer     1 1 Y Y N 125 
PRD_002559 H8   H8   H 0 1 N N N 25.738 65.548 11.001 -5.871  -4.135  1.310  GLY   3  HA3  polymer     1 1 Y N N 126 
PRD_002559 H9   H9   H 0 1 N N N 22.958 66.210 12.608 -3.816  -5.467  1.365  ARG   4  H    polymer     1 1 Y Y N 127 
PRD_002559 H10  H10  H 0 1 N N N 21.852 64.009 13.771 -3.612  -7.342  -0.626 ARG   4  HA   polymer     1 1 Y N N 128 
PRD_002559 H11  H11  H 0 1 N N N 20.805 66.144 11.895 -1.837  -6.420  -2.183 ARG   4  HB2  polymer     1 1 N N N 129 
PRD_002559 H12  H12  H 0 1 N N N 19.755 64.842 12.551 -3.427  -5.634  -2.332 ARG   4  HB3  polymer     1 1 N N N 130 
PRD_002559 H13  H13  H 0 1 N N N 20.500 65.577 14.870 -2.648  -3.812  -0.821 ARG   4  HG2  polymer     1 1 N N N 131 
PRD_002559 H14  H14  H 0 1 N N N 21.245 67.009 14.082 -1.048  -4.587  -0.733 ARG   4  HG3  polymer     1 1 N N N 132 
PRD_002559 H15  H15  H 0 1 N N N 18.863 67.208 12.945 -0.758  -4.329  -3.161 ARG   4  HD2  polymer     1 1 N N N 133 
PRD_002559 H16  H16  H 0 1 N N N 18.349 66.245 14.371 -2.391  -3.635  -3.302 ARG   4  HD3  polymer     1 1 N N N 134 
PRD_002559 H17  H17  H 0 1 N N N 19.705 68.902 14.535 -0.877  -2.129  -1.426 ARG   4  HE   polymer     1 1 N N N 135 
PRD_002559 H18  H18  H 0 0 N N N 17.778 69.613 17.334 -1.228  -2.785  -4.833 ARG   4  HH11 polymer     1 1 N N N 136 
PRD_002559 H19  H19  H 0 0 N N N 18.989 70.205 16.246 -0.579  -1.324  -5.351 ARG   4  HH12 polymer     1 1 N N N 137 
PRD_002559 H20  H20  H 0 0 N N N 16.909 67.523 17.063 0.111   0.244   -3.803 ARG   4  HH21 polymer     1 1 N N N 138 
PRD_002559 H21  H21  H 0 0 N N N 17.454 66.512 15.767 0.120   -0.144  -2.169 ARG   4  HH22 polymer     1 1 N N N 139 
PRD_002559 H22  H22  H 0 1 N N N 21.331 62.023 13.177 -0.880  -7.798  -1.151 LEU   5  H    polymer     1 1 Y Y N 140 
PRD_002559 H23  H23  H 0 1 N N N 21.391 61.328 10.272 0.340   -7.367  1.535  LEU   5  HA   polymer     1 1 Y N N 141 
PRD_002559 H24  H24  H 0 1 N N N 23.199 60.242 11.464 0.152   -10.013 0.024  LEU   5  HB2  polymer     1 1 N N N 142 
PRD_002559 H25  H25  H 0 1 N N N 22.050 59.613 12.694 1.175   -9.746  1.456  LEU   5  HB3  polymer     1 1 N N N 143 
PRD_002559 H26  H26  H 0 1 N N N 21.039 58.138 11.037 -1.849  -9.341  1.366  LEU   5  HG   polymer     1 1 N N N 144 
PRD_002559 H27  H27  H 0 0 N N N 22.033 57.828 8.787  -0.127  -11.578 2.524  LEU   5  HD11 polymer     1 1 N N N 145 
PRD_002559 H28  H28  H 0 0 N N N 21.345 59.474 8.992  -1.869  -11.380 2.835  LEU   5  HD12 polymer     1 1 N N N 146 
PRD_002559 H29  H29  H 0 0 N N N 23.122 59.226 9.078  -1.292  -11.718 1.185  LEU   5  HD13 polymer     1 1 N N N 147 
PRD_002559 H30  H30  H 0 0 N N N 22.952 56.626 10.679 -0.661  -7.893  2.991  LEU   5  HD21 polymer     1 1 N N N 148 
PRD_002559 H31  H31  H 0 0 N N N 24.075 57.964 11.094 -1.607  -9.148  3.826  LEU   5  HD22 polymer     1 1 N N N 149 
PRD_002559 H32  H32  H 0 0 N N N 22.939 57.330 12.332 0.157   -9.322  3.667  LEU   5  HD23 polymer     1 1 N N N 150 
PRD_002559 H33  H33  H 0 1 N N N 19.445 61.175 9.516  2.836   -7.695  1.464  TYR   6  H    polymer     1 1 Y Y N 151 
PRD_002559 H34  H34  H 0 1 N N N 17.235 60.915 9.187  4.497   -8.215  -0.549 TYR   6  HA   polymer     1 1 Y N N 152 
PRD_002559 H35  H35  H 0 1 N N N 17.673 58.627 11.127 4.408   -6.512  -2.285 TYR   6  HB2  polymer     1 1 N N N 153 
PRD_002559 H36  H36  H 0 1 N N N 16.100 58.960 10.326 2.774   -7.196  -2.109 TYR   6  HB3  polymer     1 1 N N N 154 
PRD_002559 H37  H37  H 0 1 N N N 16.218 59.138 7.693  4.897   -4.265  -1.562 TYR   6  HD1  polymer     1 1 N N N 155 
PRD_002559 H38  H38  H 0 1 N N N 19.078 57.097 10.107 1.006   -5.922  -1.013 TYR   6  HD2  polymer     1 1 N N N 156 
PRD_002559 H39  H39  H 0 1 N N N 16.933 57.828 5.729  4.018   -2.022  -1.058 TYR   6  HE1  polymer     1 1 N N N 157 
PRD_002559 H40  H40  H 0 1 N N N 19.767 55.750 8.161  0.118   -3.682  -0.510 TYR   6  HE2  polymer     1 1 N N N 158 
PRD_002559 H41  H41  H 0 1 N N N 19.471 55.353 5.990  1.145   -1.019  -1.232 TYR   6  HH   polymer     1 1 N N N 159 
PRD_002559 H42  H42  H 0 1 N N N 18.046 62.875 11.047 5.770   -5.526  -1.170 GLY   7  H    polymer     1 1 Y Y N 160 
PRD_002559 H43  H43  H 0 1 N N N 16.757 64.535 12.078 6.119   -4.466  1.566  GLY   7  HA2  polymer     1 1 Y N N 161 
PRD_002559 H44  H44  H 0 1 N N N 15.509 63.304 12.472 7.549   -5.236  0.831  GLY   7  HA3  polymer     1 1 Y N N 162 
PRD_002559 H45  H45  H 0 1 N N N 17.980 61.640 13.505 7.537   -2.390  1.522  PHE   8  H    polymer     1 1 Y Y N 163 
PRD_002559 H46  H46  H 0 1 N N N 17.716 62.543 16.299 8.768   -1.099  -0.428 PHE   8  HA   polymer     1 1 Y N N 164 
PRD_002559 H47  H47  H 0 1 N N N 19.108 60.138 15.047 7.254   -2.109  -2.121 PHE   8  HB2  polymer     1 1 N N N 165 
PRD_002559 H48  H48  H 0 1 N N N 18.994 60.472 16.808 5.869   -1.276  -1.374 PHE   8  HB3  polymer     1 1 N N N 166 
PRD_002559 H49  H49  H 0 1 N N N 16.785 60.295 17.943 9.319   -0.456  -2.592 PHE   8  HD1  polymer     1 1 N N N 167 
PRD_002559 H50  H50  H 0 1 N N N 17.368 59.019 13.915 5.227   0.718   -2.338 PHE   8  HD2  polymer     1 1 N N N 168 
PRD_002559 H51  H51  H 0 1 N N N 14.723 58.934 18.067 9.815   1.559   -3.918 PHE   8  HE1  polymer     1 1 N N N 169 
PRD_002559 H52  H52  H 0 1 N N N 15.297 57.677 14.048 5.723   2.733   -3.664 PHE   8  HE2  polymer     1 1 N N N 170 
PRD_002559 H53  H53  H 0 1 N N N 13.992 57.635 16.121 8.018   3.156   -4.450 PHE   8  HZ   polymer     1 1 N N N 171 
PRD_002559 H54  H54  H 0 1 N N N 19.224 63.540 17.450 7.230   1.314   -1.069 LYS   9  H    polymer     1 1 Y Y N 172 
PRD_002559 H55  H55  H 0 1 N N N 21.775 64.376 16.320 6.048   2.006   1.559  LYS   9  HA   polymer     1 1 Y N N 173 
PRD_002559 H56  H56  H 0 1 N N N 20.575 64.424 19.134 8.427   3.471   0.327  LYS   9  HB2  polymer     1 1 N N N 174 
PRD_002559 H57  H57  H 0 1 N N N 22.222 65.034 18.756 7.480   4.064   1.712  LYS   9  HB3  polymer     1 1 N N N 175 
PRD_002559 H58  H58  H 0 1 N N N 21.407 66.869 17.557 8.059   2.017   2.985  LYS   9  HG2  polymer     1 1 N N N 176 
PRD_002559 H59  H59  H 0 1 N N N 19.799 66.113 17.293 9.007   1.424   1.600  LYS   9  HG3  polymer     1 1 N N N 177 
PRD_002559 H60  H60  H 0 1 N N N 19.046 66.633 19.416 10.478  3.414   1.754  LYS   9  HD2  polymer     1 1 N N N 178 
PRD_002559 H61  H61  H 0 1 N N N 20.696 66.617 20.125 9.530   4.008   3.138  LYS   9  HD3  polymer     1 1 N N N 179 
PRD_002559 H62  H62  H 0 1 N N N 21.190 68.765 19.119 10.110  1.961   4.412  LYS   9  HE2  polymer     1 1 N N N 180 
PRD_002559 H63  H63  H 0 1 N N N 19.599 68.774 18.286 11.057  1.367   3.027  LYS   9  HE3  polymer     1 1 N N N 181 
PRD_002559 H64  H64  H 0 1 N N N 19.569 70.075 20.292 12.435  3.304   3.225  LYS   9  HZ1  polymer     1 1 N N N 182 
PRD_002559 H65  H65  H 0 1 N N N 18.561 68.799 20.445 11.557  3.853   4.507  LYS   9  HZ2  polymer     1 1 N N N 183 
PRD_002559 H66  H66  H 0 1 N N N 20.008 68.792 21.202 12.430  2.462   4.641  LYS   9  HZ3  polymer     1 1 N N N 184 
PRD_002559 H67  H67  H 0 1 N N N 23.856 63.618 17.092 4.810   4.226   1.387  ILE   10 H    polymer     1 1 Y Y N 185 
PRD_002559 H68  H68  H 0 1 N N N 23.830 60.756 17.856 4.687   5.666   -1.000 ILE   10 HA   polymer     1 1 Y N N 186 
PRD_002559 H69  H69  H 0 1 N N N 26.216 62.365 16.893 4.227   3.297   -1.928 ILE   10 HB   polymer     1 1 N N N 187 
PRD_002559 H70  H70  H 0 0 N N N 24.576 62.427 15.125 2.112   5.437   -2.429 ILE   10 HG12 polymer     1 1 N N N 188 
PRD_002559 H71  H71  H 0 0 N N N 25.931 61.334 14.683 3.754   5.471   -3.115 ILE   10 HG13 polymer     1 1 N N N 189 
PRD_002559 H72  H72  H 0 0 N N N 27.212 60.151 16.385 1.535   3.897   -0.620 ILE   10 HG21 polymer     1 1 N N N 190 
PRD_002559 H73  H73  H 0 0 N N N 26.862 60.376 18.132 1.873   2.544   -1.726 ILE   10 HG22 polymer     1 1 N N N 191 
PRD_002559 H74  H74  H 0 0 N N N 25.781 59.356 17.124 2.662   2.609   -0.132 ILE   10 HG23 polymer     1 1 N N N 192 
PRD_002559 H75  H75  H 0 0 N N N 23.753 60.430 13.888 3.343   3.283   -4.208 ILE   10 HD11 polymer     1 1 N N N 193 
PRD_002559 H76  H76  H 0 0 N N N 24.475 59.348 15.126 1.701   3.249   -3.522 ILE   10 HD12 polymer     1 1 N N N 194 
PRD_002559 H77  H77  H 0 0 N N N 23.120 60.440 15.569 2.139   4.490   -4.721 ILE   10 HD13 polymer     1 1 N N N 195 
PRD_002559 H78  H78  H 0 1 N N N 24.454 60.052 19.755 1.541   5.380   -1.222 HIS   11 H    polymer     1 1 Y Y N 196 
PRD_002559 H79  H79  H 0 1 N N N 24.909 62.018 21.916 1.109   6.769   1.389  HIS   11 HA   polymer     1 1 Y N N 197 
PRD_002559 H80  H80  H 0 1 N N N 23.408 59.876 21.930 0.158   7.631   -1.380 HIS   11 HB2  polymer     1 1 N N N 198 
PRD_002559 H81  H81  H 0 1 N N N 24.951 58.995 22.196 -0.354  8.391   0.147  HIS   11 HB3  polymer     1 1 N N N 199 
PRD_002559 H82  H82  H 0 1 N N N 23.205 62.026 23.687 2.579   8.245   -2.164 HIS   11 HD1  polymer     1 1 N N N 200 
PRD_002559 H83  H83  H 0 1 N N N 25.456 58.726 24.828 1.558   9.748   1.539  HIS   11 HD2  polymer     1 1 N N N 201 
PRD_002559 H84  H84  H 0 1 N N N 23.355 62.130 26.205 4.417   9.841   -1.604 HIS   11 HE1  polymer     1 1 N N N 202 
PRD_002559 H85  H85  H 0 1 N N N 24.753 60.121 26.882 3.782   10.771  0.692  HIS   11 HE2  polymer     1 1 N N N 203 
PRD_002559 H86  H86  H 0 1 N N N 26.651 62.487 22.760 -1.811  7.315   0.150  GLY   12 H    polymer     1 1 Y Y N 204 
PRD_002559 H87  H87  H 0 1 N N N 28.737 60.312 22.681 -3.511  5.934   1.444  GLY   12 HA3  polymer     1 1 Y N N 205 
PRD_002559 H88  H88  H 0 1 N N N 28.389 59.426 24.677 -2.372  4.373   2.884  GLY   13 H    polymer     1 1 Y Y N 206 
PRD_002559 H89  H89  H 0 1 N N N 29.447 59.067 26.682 -2.496  1.668   2.172  GLY   13 HA2  polymer     1 1 Y N N 207 
PRD_002559 H90  H90  H 0 1 N N N 30.060 60.755 26.627 -0.843  2.223   1.815  GLY   13 HA3  polymer     1 1 Y N N 208 
PRD_002559 H91  H91  H 0 1 N N N 27.989 58.621 28.277 -0.853  0.337   3.790  GLY   14 H    polymer     1 1 Y Y N 209 
PRD_002559 H92  H92  H 0 1 N N N 26.962 60.781 29.916 0.104   1.577   6.113  GLY   14 HA2  polymer     1 1 Y N N 210 
PRD_002559 H93  H93  H 0 1 N N N 27.204 59.069 30.404 -1.629  1.260   6.369  GLY   14 HA3  polymer     1 1 Y N N 211 
PRD_002559 H94  H94  H 0 1 N N N 30.458 59.563 31.724 -0.018  -0.172  8.083  NH2   15 HN1  polymer     1 1 Y Y N 212 
PRD_002559 H95  H95  H 0 1 N N N 29.303 58.407 31.149 0.126   -1.772  7.589  NH2   15 HN2  polymer     1 1 Y Y N 213 
PRD_002559 H96  H96  H 0 1 N N N 26.100 67.053 13.621 -6.734  -3.898  -1.580 A1H27 16 H2   non-polymer 2 2 N N N 214 
PRD_002559 H97  H97  H 0 1 N N N 27.064 67.282 12.122 -7.515  -4.783  -0.254 A1H27 16 H3   non-polymer 2 2 N N N 215 
PRD_002559 H98  H98  H 0 1 N N N 27.231 65.333 15.253 -6.479  -1.020  -0.341 A1H27 16 H4   non-polymer 2 2 N N N 216 
PRD_002559 H99  H99  H 0 1 N N N 30.757 60.623 17.622 -9.653  4.533   0.186  A1H27 16 H5   non-polymer 2 2 N N N 217 
PRD_002559 H100 H100 H 0 1 N N N 30.319 60.923 19.859 -5.210  3.049   -0.633 A1H27 16 H6   non-polymer 2 2 N N N 218 
PRD_002559 H101 H101 H 0 1 N N N 30.562 61.731 22.461 -3.806  6.570   -1.085 A1H27 16 H8   non-polymer 2 2 N N N 219 
PRD_002559 H102 H102 H 0 1 N N N 29.620 63.188 22.925 -3.428  4.858   -1.385 A1H27 16 H9   non-polymer 2 2 N N N 220 
PRD_002559 H103 H103 H 0 1 N N N 32.315 58.475 15.597 -13.761 2.437   0.430  A1H27 16 H10  non-polymer 2 2 N N N 221 
PRD_002559 H104 H104 H 0 1 N N N 28.144 63.907 16.781 -6.798  1.363   -0.194 A1H27 16 H11  non-polymer 2 2 N N N 222 
PRD_002559 H105 H105 H 0 1 N N N 29.914 61.707 13.566 -10.973 0.466   0.134  A1H27 16 H12  non-polymer 2 2 N N N 223 
# 
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_002559 C1  O1   DOUB N N 1   
PRD_002559 C1  C2   SING N N 2   
PRD_002559 C2  H1   SING N N 3   
PRD_002559 C2  H2   SING N N 4   
PRD_002559 C2  H3   SING N N 5   
PRD_002559 N1  C3   SING N N 6   
PRD_002559 N1  H4   SING N N 7   
PRD_002559 C3  C4   SING N N 8   
PRD_002559 C3  H5   SING N N 9   
PRD_002559 C3  H6   SING N N 10  
PRD_002559 C4  O2   DOUB N N 11  
PRD_002559 N2  C5   SING N N 12  
PRD_002559 N2  H7   SING N N 13  
PRD_002559 C5  C6   SING N N 14  
PRD_002559 C5  H8   SING N N 15  
PRD_002559 C6  O3   DOUB N N 16  
PRD_002559 N3  C7   SING N N 17  
PRD_002559 N3  H9   SING N N 18  
PRD_002559 C7  C8   SING N N 19  
PRD_002559 C7  C9   SING N N 20  
PRD_002559 C7  H10  SING N N 21  
PRD_002559 C8  O4   DOUB N N 22  
PRD_002559 C9  C10  SING N N 23  
PRD_002559 C9  H11  SING N N 24  
PRD_002559 C9  H12  SING N N 25  
PRD_002559 C10 C11  SING N N 26  
PRD_002559 C10 H13  SING N N 27  
PRD_002559 C10 H14  SING N N 28  
PRD_002559 C11 N4   SING N N 29  
PRD_002559 C11 H15  SING N N 30  
PRD_002559 C11 H16  SING N N 31  
PRD_002559 N4  C12  SING N N 32  
PRD_002559 N4  H17  SING N N 33  
PRD_002559 C12 N5   SING N N 34  
PRD_002559 C12 N6   DOUB N N 35  
PRD_002559 N5  H18  SING N N 36  
PRD_002559 N5  H19  SING N N 37  
PRD_002559 N6  H20  SING N N 38  
PRD_002559 N6  H21  SING N N 39  
PRD_002559 N7  C13  SING N N 40  
PRD_002559 N7  H22  SING N N 41  
PRD_002559 C13 C14  SING N N 42  
PRD_002559 C13 C15  SING N N 43  
PRD_002559 C13 H23  SING N N 44  
PRD_002559 C14 O5   DOUB N N 45  
PRD_002559 C15 C16  SING N N 46  
PRD_002559 C15 H24  SING N N 47  
PRD_002559 C15 H25  SING N N 48  
PRD_002559 C16 C17  SING N N 49  
PRD_002559 C16 C18  SING N N 50  
PRD_002559 C16 H26  SING N N 51  
PRD_002559 C17 H27  SING N N 52  
PRD_002559 C17 H28  SING N N 53  
PRD_002559 C17 H29  SING N N 54  
PRD_002559 C18 H30  SING N N 55  
PRD_002559 C18 H31  SING N N 56  
PRD_002559 C18 H32  SING N N 57  
PRD_002559 N8  C19  SING N N 58  
PRD_002559 N8  H33  SING N N 59  
PRD_002559 C19 C20  SING N N 60  
PRD_002559 C19 C21  SING N N 61  
PRD_002559 C19 H34  SING N N 62  
PRD_002559 C20 O6   DOUB N N 63  
PRD_002559 C21 C22  SING N N 64  
PRD_002559 C21 H35  SING N N 65  
PRD_002559 C21 H36  SING N N 66  
PRD_002559 C22 C23  DOUB Y N 67  
PRD_002559 C22 C24  SING Y N 68  
PRD_002559 C23 C25  SING Y N 69  
PRD_002559 C23 H37  SING N N 70  
PRD_002559 C24 C26  DOUB Y N 71  
PRD_002559 C24 H38  SING N N 72  
PRD_002559 C25 C27  DOUB Y N 73  
PRD_002559 C25 H39  SING N N 74  
PRD_002559 C26 C27  SING Y N 75  
PRD_002559 C26 H40  SING N N 76  
PRD_002559 C27 O7   SING N N 77  
PRD_002559 O7  H41  SING N N 78  
PRD_002559 N9  C28  SING N N 79  
PRD_002559 N9  H42  SING N N 80  
PRD_002559 C28 C29  SING N N 81  
PRD_002559 C28 H43  SING N N 82  
PRD_002559 C28 H44  SING N N 83  
PRD_002559 C29 O8   DOUB N N 84  
PRD_002559 N10 C30  SING N N 85  
PRD_002559 N10 H45  SING N N 86  
PRD_002559 C30 C31  SING N N 87  
PRD_002559 C30 C32  SING N N 88  
PRD_002559 C30 H46  SING N N 89  
PRD_002559 C31 O9   DOUB N N 90  
PRD_002559 C32 C33  SING N N 91  
PRD_002559 C32 H47  SING N N 92  
PRD_002559 C32 H48  SING N N 93  
PRD_002559 C33 C34  DOUB Y N 94  
PRD_002559 C33 C35  SING Y N 95  
PRD_002559 C34 C36  SING Y N 96  
PRD_002559 C34 H49  SING N N 97  
PRD_002559 C35 C37  DOUB Y N 98  
PRD_002559 C35 H50  SING N N 99  
PRD_002559 C36 C38  DOUB Y N 100 
PRD_002559 C36 H51  SING N N 101 
PRD_002559 C37 C38  SING Y N 102 
PRD_002559 C37 H52  SING N N 103 
PRD_002559 C38 H53  SING N N 104 
PRD_002559 N11 C39  SING N N 105 
PRD_002559 N11 H54  SING N N 106 
PRD_002559 C39 C40  SING N N 107 
PRD_002559 C39 C41  SING N N 108 
PRD_002559 C39 H55  SING N N 109 
PRD_002559 C40 O10  DOUB N N 110 
PRD_002559 C41 C42  SING N N 111 
PRD_002559 C41 H56  SING N N 112 
PRD_002559 C41 H57  SING N N 113 
PRD_002559 C42 C43  SING N N 114 
PRD_002559 C42 H58  SING N N 115 
PRD_002559 C42 H59  SING N N 116 
PRD_002559 C43 C44  SING N N 117 
PRD_002559 C43 H60  SING N N 118 
PRD_002559 C43 H61  SING N N 119 
PRD_002559 C44 N12  SING N N 120 
PRD_002559 C44 H62  SING N N 121 
PRD_002559 C44 H63  SING N N 122 
PRD_002559 N12 H64  SING N N 123 
PRD_002559 N12 H65  SING N N 124 
PRD_002559 N12 H66  SING N N 125 
PRD_002559 N13 C45  SING N N 126 
PRD_002559 N13 H67  SING N N 127 
PRD_002559 C45 C46  SING N N 128 
PRD_002559 C45 C47  SING N N 129 
PRD_002559 C45 H68  SING N N 130 
PRD_002559 C46 O11  DOUB N N 131 
PRD_002559 C47 C48  SING N N 132 
PRD_002559 C47 C49  SING N N 133 
PRD_002559 C47 H69  SING N N 134 
PRD_002559 C48 C50  SING N N 135 
PRD_002559 C48 H70  SING N N 136 
PRD_002559 C48 H71  SING N N 137 
PRD_002559 C49 H72  SING N N 138 
PRD_002559 C49 H73  SING N N 139 
PRD_002559 C49 H74  SING N N 140 
PRD_002559 C50 H75  SING N N 141 
PRD_002559 C50 H76  SING N N 142 
PRD_002559 C50 H77  SING N N 143 
PRD_002559 N14 C51  SING N N 144 
PRD_002559 N14 H78  SING N N 145 
PRD_002559 C51 C52  SING N N 146 
PRD_002559 C51 C53  SING N N 147 
PRD_002559 C51 H79  SING N N 148 
PRD_002559 C52 O12  DOUB N N 149 
PRD_002559 C53 C54  SING N N 150 
PRD_002559 C53 H80  SING N N 151 
PRD_002559 C53 H81  SING N N 152 
PRD_002559 C54 N15  SING Y N 153 
PRD_002559 C54 C55  DOUB Y N 154 
PRD_002559 N15 C56  DOUB Y N 155 
PRD_002559 N15 H82  SING N N 156 
PRD_002559 C55 N16  SING Y N 157 
PRD_002559 C55 H83  SING N N 158 
PRD_002559 C56 N16  SING Y N 159 
PRD_002559 C56 H84  SING N N 160 
PRD_002559 N16 H85  SING N N 161 
PRD_002559 N17 C57  SING N N 162 
PRD_002559 N17 H86  SING N N 163 
PRD_002559 C57 C58  SING N N 164 
PRD_002559 C57 H87  SING N N 165 
PRD_002559 C58 O13  DOUB N N 166 
PRD_002559 N18 C59  SING N N 167 
PRD_002559 N18 H88  SING N N 168 
PRD_002559 C59 C60  SING N N 169 
PRD_002559 C59 H89  SING N N 170 
PRD_002559 C59 H90  SING N N 171 
PRD_002559 C60 O14  DOUB N N 172 
PRD_002559 N19 C61  SING N N 173 
PRD_002559 N19 H91  SING N N 174 
PRD_002559 C61 C62  SING N N 175 
PRD_002559 C61 H92  SING N N 176 
PRD_002559 C61 H93  SING N N 177 
PRD_002559 C62 O15  DOUB N N 178 
PRD_002559 N20 H94  SING N N 179 
PRD_002559 N20 H95  SING N N 180 
PRD_002559 C70 N25  SING N N 181 
PRD_002559 N22 N25  SING Y N 182 
PRD_002559 N22 N26  DOUB Y N 183 
PRD_002559 N25 C69  SING Y N 184 
PRD_002559 N26 C68  SING Y N 185 
PRD_002559 C69 C68  DOUB Y N 186 
PRD_002559 C68 C67  SING N N 187 
PRD_002559 O17 C75  DOUB N N 188 
PRD_002559 C66 C67  DOUB Y N 189 
PRD_002559 C66 C71  SING Y N 190 
PRD_002559 C67 C72  SING Y N 191 
PRD_002559 C75 C71  SING N N 192 
PRD_002559 C75 O16  SING N N 193 
PRD_002559 C71 C73  DOUB Y N 194 
PRD_002559 C72 C65  DOUB Y N 195 
PRD_002559 C73 C65  SING Y N 196 
PRD_002559 C65 C74  SING N N 197 
PRD_002559 C74 N21  SING Y N 198 
PRD_002559 C74 C64  DOUB Y N 199 
PRD_002559 N21 N24  DOUB Y N 200 
PRD_002559 C64 N23  SING Y N 201 
PRD_002559 N24 N23  SING Y N 202 
PRD_002559 N23 C63  SING N N 203 
PRD_002559 C63 H96  SING N N 204 
PRD_002559 C63 H97  SING N N 205 
PRD_002559 C64 H98  SING N N 206 
PRD_002559 C66 H99  SING N N 207 
PRD_002559 C69 H100 SING N N 208 
PRD_002559 C70 H101 SING N N 209 
PRD_002559 C70 H102 SING N N 210 
PRD_002559 O16 H103 SING N N 211 
PRD_002559 C72 H104 SING N N 212 
PRD_002559 C73 H105 SING N N 213 
PRD_002559 C1  N1   SING N N 214 
PRD_002559 C4  N2   SING N N 215 
PRD_002559 C6  N3   SING N N 216 
PRD_002559 C8  N7   SING N N 217 
PRD_002559 C14 N8   SING N N 218 
PRD_002559 C20 N9   SING N N 219 
PRD_002559 C29 N10  SING N N 220 
PRD_002559 C31 N11  SING N N 221 
PRD_002559 C40 N13  SING N N 222 
PRD_002559 C46 N14  SING N N 223 
PRD_002559 C52 N17  SING N N 224 
PRD_002559 C58 N18  SING N N 225 
PRD_002559 C60 N19  SING N N 226 
PRD_002559 C62 N20  SING N N 227 
PRD_002559 C5  C63  SING N N 228 
PRD_002559 C57 C70  SING N N 229 
# 
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_002559 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cn4cc(nn4)c5cc(cc(c5)c6cn(C[C@H](NC(=O)[C@H](Cc7c[nH]c[nH+]7)NC1=O)C(=O)NCC(=O)NCC(N)=O)nn6)C(O)=O)NC(=O)CNC(C)=O" 
PRD_002559 SMILES           CACTVS               3.385 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2ccccc2)NC(=O)CNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cn4cc(nn4)c5cc(cc(c5)c6cn(C[CH](NC(=O)[CH](Cc7c[nH]c[nH+]7)NC1=O)C(=O)NCC(=O)NCC(N)=O)nn6)C(O)=O)NC(=O)CNC(C)=O"            
PRD_002559 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(Cn2cc(nn2)-c3cc(cc(c3)C(=O)O)-c4cn(nn4)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)N[C@H](C(=O)N1)CCCC[NH3+])Cc5ccccc5)Cc6ccc(cc6)O)CC(C)C)CCCNC(=[NH2+])N)NC(=O)CNC(=O)C)C(=O)NCC(=O)NCC(=O)N)Cc7c[nH]c[nH+]7"      
PRD_002559 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C1C(=O)NC(C(=O)NC(Cn2cc(nn2)-c3cc(cc(c3)C(=O)O)-c4cn(nn4)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc5ccccc5)Cc6ccc(cc6)O)CC(C)C)CCCNC(=[NH2+])N)NC(=O)CNC(=O)C)C(=O)NCC(=O)NCC(=O)N)Cc7c[nH]c[nH+]7"                                      
# 
