data_PRDCC_002585
# 
_chem_comp.id                                    PRD_002585 
_chem_comp.name                                  "peptide Ra30303" 
_chem_comp.formula                               "C103 H134 N21 O24 S2" 
_chem_comp.formula_weight                        2114.422 
_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_002585 C1   C1   C 0 1 N N N -24.364 13.715 8.168  -14.042 -7.656 -2.655 ACE   1  C    polymer     1 1 Y N Y 1   
PRD_002585 O1   O1   O 0 1 N N N -24.279 14.651 7.361  -14.474 -8.153 -1.636 ACE   1  O    polymer     1 1 Y N Y 2   
PRD_002585 C2   C2   C 0 1 N N N -25.636 12.871 8.210  -14.485 -8.183 -3.996 ACE   1  CH3  polymer     1 1 N N N 3   
PRD_002585 N1   N1   N 0 1 N N N -23.381 13.383 9.050  -13.171 -6.630 -2.589 CYS   2  N    polymer     1 1 Y Y N 4   
PRD_002585 C3   C3   C 0 1 N N R -22.073 14.102 9.220  -12.746 -6.114 -1.285 CYS   2  CA   polymer     1 1 Y N N 5   
PRD_002585 C4   C4   C 0 1 N N N -21.069 13.795 8.097  -13.750 -5.105 -0.793 CYS   2  C    polymer     1 1 Y N Y 6   
PRD_002585 O2   O2   O 0 1 N N N -20.684 12.636 7.902  -13.548 -4.480 0.227  CYS   2  O    polymer     1 1 Y N Y 7   
PRD_002585 C5   C5   C 0 1 N N N -21.448 13.753 10.574 -11.376 -5.447 -1.424 CYS   2  CB   polymer     1 1 N N N 8   
PRD_002585 S1   S1   S 0 1 N N N -19.974 14.716 10.982 -10.516 -5.494 0.172  CYS   2  SG   polymer     1 1 N N N 9   
PRD_002585 N2   N2   N 0 1 N N N -20.646 14.836 7.377  -14.892 -4.906 -1.515 VAL   3  N    polymer     1 1 Y Y N 10  
PRD_002585 C6   C6   C 0 1 N N S -19.688 14.700 6.271  -15.838 -3.917 -0.952 VAL   3  CA   polymer     1 1 Y N N 11  
PRD_002585 C7   C7   C 0 1 N N N -18.269 14.830 6.837  -15.689 -2.619 -1.704 VAL   3  C    polymer     1 1 Y N Y 12  
PRD_002585 O3   O3   O 0 1 N N N -17.745 15.940 6.981  -15.227 -2.607 -2.826 VAL   3  O    polymer     1 1 Y N Y 13  
PRD_002585 C8   C8   C 0 1 N N N -19.953 15.743 5.163  -15.523 -3.690 0.528  VAL   3  CB   polymer     1 1 N N N 14  
PRD_002585 C9   C9   C 0 1 N N N -18.983 15.565 4.003  -16.593 -2.788 1.145  VAL   3  CG1  polymer     1 1 N N N 15  
PRD_002585 C10  C10  C 0 1 N N N -21.389 15.635 4.671  -15.507 -5.035 1.258  VAL   3  CG2  polymer     1 1 N N N 16  
PRD_002585 N3   N3   N 0 1 N N N -17.664 13.684 7.155  -16.083 -1.462 -1.105 GLU   4  N    polymer     1 1 Y Y N 17  
PRD_002585 C11  C11  C 0 1 N N S -16.409 13.631 7.921  -15.923 -0.222 -1.890 GLU   4  CA   polymer     1 1 Y N N 18  
PRD_002585 C12  C12  C 0 1 N N N -15.197 14.237 7.201  -15.300 0.834  -1.013 GLU   4  C    polymer     1 1 Y N Y 19  
PRD_002585 O4   O4   O 0 1 N N N -14.286 14.755 7.850  -15.332 0.730  0.195  GLU   4  O    polymer     1 1 Y N Y 20  
PRD_002585 C13  C13  C 0 1 N N N -16.092 12.187 8.346  -17.292 0.258  -2.375 GLU   4  CB   polymer     1 1 N N N 21  
PRD_002585 C14  C14  C 0 1 N N N -17.073 11.598 9.353  -17.875 -0.765 -3.352 GLU   4  CG   polymer     1 1 N N N 22  
PRD_002585 C15  C15  C 0 1 N N N -16.759 10.162 9.763  -19.223 -0.293 -3.830 GLU   4  CD   polymer     1 1 N N N 23  
PRD_002585 O5   O5   O 0 1 N N N -15.867 9.532  9.153  -19.673 0.755  -3.430 GLU   4  OE1  polymer     1 1 N N N 24  
PRD_002585 O6   O6   O 0 1 N N N -17.409 9.660  10.704 -19.926 -1.036 -4.700 GLU   4  OE2  polymer     1 1 N N N 25  
PRD_002585 N4   N4   N 0 1 N N N -15.197 14.195 5.871  -14.699 1.909  -1.603 ARG   5  N    polymer     1 1 Y Y N 26  
PRD_002585 C16  C16  C 0 1 N N S -14.091 14.755 5.084  -14.103 2.896  -0.674 ARG   5  CA   polymer     1 1 Y N N 27  
PRD_002585 C17  C17  C 0 1 N N N -13.928 16.285 5.192  -12.660 3.104  -1.056 ARG   5  C    polymer     1 1 Y N Y 28  
PRD_002585 O7   O7   O 0 1 N N N -12.867 16.801 4.843  -12.306 2.985  -2.209 ARG   5  O    polymer     1 1 Y N Y 29  
PRD_002585 C18  C18  C 0 1 N N N -14.186 14.321 3.608  -14.184 2.366  0.759  ARG   5  CB   polymer     1 1 N N N 30  
PRD_002585 C19  C19  C 0 1 N N N -15.358 14.893 2.821  -13.286 1.135  0.900  ARG   5  CG   polymer     1 1 N N N 31  
PRD_002585 C20  C20  C 0 1 N N N -15.374 14.352 1.397  -13.485 0.515  2.284  ARG   5  CD   polymer     1 1 N N N 32  
PRD_002585 N5   N5   N 0 1 N N N -16.619 14.688 0.708  -12.625 -0.664 2.418  ARG   5  NE   polymer     1 1 N N N 33  
PRD_002585 C21  C21  C 0 1 N N N -17.801 14.097 0.904  -12.633 -1.387 3.579  ARG   5  CZ   polymer     1 1 N N N 34  
PRD_002585 N6   N6   N 0 1 N N N -17.947 13.100 1.784  -13.422 -1.020 4.588  ARG   5  NH1  polymer     1 1 N N N 35  
PRD_002585 N7   N7   N 1 1 N N N -18.859 14.521 0.217  -11.851 -2.459 3.702  ARG   5  NH2  polymer     1 1 N N N 36  
PRD_002585 N8   N8   N 0 1 N N N -14.965 16.999 5.648  -11.759 3.429  -0.088 PHE   6  N    polymer     1 1 Y Y N 37  
PRD_002585 C22  C22  C 0 1 N N S -14.877 18.453 5.919  -10.360 3.615  -0.522 PHE   6  CA   polymer     1 1 Y N N 38  
PRD_002585 C23  C23  C 0 1 N N N -14.781 18.794 7.418  -9.485  2.644  0.228  PHE   6  C    polymer     1 1 Y N Y 39  
PRD_002585 O8   O8   O 0 1 N N N -14.748 19.974 7.788  -9.836  2.198  1.300  PHE   6  O    polymer     1 1 Y N Y 40  
PRD_002585 C24  C24  C 0 1 N N N -16.043 19.199 5.257  -9.915  5.047  -0.219 PHE   6  CB   polymer     1 1 N N N 41  
PRD_002585 C25  C25  C 0 1 Y N N -15.967 19.216 3.754  -10.721 6.010  -1.051 PHE   6  CG   polymer     1 1 N N N 42  
PRD_002585 C26  C26  C 0 1 Y N N -15.109 20.092 3.094  -11.908 6.522  -0.562 PHE   6  CD1  polymer     1 1 N N N 43  
PRD_002585 C27  C27  C 0 1 Y N N -16.742 18.350 2.996  -10.270 6.387  -2.303 PHE   6  CD2  polymer     1 1 N N N 44  
PRD_002585 C28  C28  C 0 1 Y N N -15.020 20.093 1.705  -12.647 7.405  -1.325 PHE   6  CE1  polymer     1 1 N N N 45  
PRD_002585 C29  C29  C 0 1 Y N N -16.664 18.350 1.609  -11.009 7.271  -3.066 PHE   6  CE2  polymer     1 1 N N N 46  
PRD_002585 C30  C30  C 0 1 Y N N -15.802 19.221 0.960  -12.199 7.779  -2.579 PHE   6  CZ   polymer     1 1 N N N 47  
PRD_002585 N9   N9   N 0 1 N N N -14.709 17.764 8.261  -8.290  2.275  -0.321 CYS   7  N    polymer     1 1 Y Y N 48  
PRD_002585 C31  C31  C 0 1 N N R -14.516 17.904 9.705  -7.491  1.317  0.477  CYS   7  CA   polymer     1 1 Y N N 49  
PRD_002585 C32  C32  C 0 1 N N N -13.027 18.015 10.010 -6.152  1.925  0.806  CYS   7  C    polymer     1 1 Y N Y 50  
PRD_002585 O9   O9   O 0 1 N N N -12.258 17.147 9.605  -5.730  2.852  0.148  CYS   7  O    polymer     1 1 Y N Y 51  
PRD_002585 C33  C33  C 0 1 N N N -15.117 16.693 10.439 -7.288  0.044  -0.348 CYS   7  CB   polymer     1 1 N N N 52  
PRD_002585 S2   S2   S 0 1 N N N -14.703 16.568 12.189 -7.573  -1.407 0.703  CYS   7  SG   polymer     1 1 N N N 53  
PRD_002585 N10  N10  N 0 1 N N N -12.637 19.080 10.719 -5.425  1.439  1.831  ASP   8  N    polymer     1 1 Y Y N 54  
PRD_002585 C34  C34  C 0 1 N N S -11.241 19.330 11.131 -4.176  2.098  2.220  ASP   8  CA   polymer     1 1 Y N N 55  
PRD_002585 C35  C35  C 0 1 N N N -10.239 19.433 9.970  -3.067  1.657  1.299  ASP   8  C    polymer     1 1 Y N Y 56  
PRD_002585 O10  O10  O 0 1 N N N -9.083  19.017 10.088 -3.297  0.869  0.406  ASP   8  O    polymer     1 1 Y N Y 57  
PRD_002585 C36  C36  C 0 1 N N N -10.785 18.289 12.177 -3.825  1.717  3.660  ASP   8  CB   polymer     1 1 N N N 58  
PRD_002585 C37  C37  C 0 1 N N N -11.572 18.380 13.480 -4.901  2.219  4.588  ASP   8  CG   polymer     1 1 N N N 59  
PRD_002585 O11  O11  O 0 1 N N N -11.938 19.504 13.881 -5.892  2.743  4.137  ASP   8  OD1  polymer     1 1 N N N 60  
PRD_002585 O12  O12  O 0 1 N N N -11.812 17.329 14.113 -4.758  2.084  5.916  ASP   8  OD2  polymer     1 1 N N N 61  
PRD_002585 N11  N11  N 0 1 N N N -10.693 20.012 8.859  -1.819  2.137  1.469  TBG   9  N    polymer     1 1 Y Y N 62  
PRD_002585 C38  C38  C 0 1 N N S -9.820  20.309 7.713  -0.741  1.708  0.574  TBG   9  CA   polymer     1 1 Y N N 63  
PRD_002585 C39  C39  C 0 1 N N N -10.613 20.615 6.432  -0.747  2.578  -0.685 TBG   9  CB   polymer     1 1 N N N 64  
PRD_002585 C40  C40  C 0 1 N N N -9.672  21.018 5.305  -0.421  4.024  -0.307 TBG   9  CG1  polymer     1 1 N N N 65  
PRD_002585 C41  C41  C 0 1 N N N -11.649 21.731 6.636  0.303   2.058  -1.669 TBG   9  CG2  polymer     1 1 N N N 66  
PRD_002585 C42  C42  C 0 1 N N N -11.342 19.350 6.013  -2.130  2.520  -1.338 TBG   9  CG3  polymer     1 1 N N N 67  
PRD_002585 C43  C43  C 0 1 N N N -8.898  21.454 8.064  0.583   1.853  1.278  TBG   9  C    polymer     1 1 Y N Y 68  
PRD_002585 O13  O13  O 0 1 N N N -9.312  22.396 8.736  0.650   2.457  2.328  TBG   9  O    polymer     1 1 Y N Y 69  
PRD_002585 N12  N12  N 0 1 N N N -7.639  21.379 7.632  1.694   1.311  0.741  TYR   10 N    polymer     1 1 Y Y N 70  
PRD_002585 C44  C44  C 0 1 N N S -6.674  22.470 7.861  2.998   1.539  1.369  TYR   10 CA   polymer     1 1 Y N N 71  
PRD_002585 C45  C45  C 0 1 N N N -5.703  22.634 6.694  4.073   1.530  0.313  TYR   10 C    polymer     1 1 Y N Y 72  
PRD_002585 O14  O14  O 0 1 N N N -5.543  21.736 5.865  3.783   1.317  -0.845 TYR   10 O    polymer     1 1 Y N Y 73  
PRD_002585 C46  C46  C 0 1 N N N -5.904  22.257 9.176  3.274   0.432  2.388  TYR   10 CB   polymer     1 1 N N N 74  
PRD_002585 C47  C47  C 0 1 Y N N -5.037  21.009 9.219  2.271   0.519  3.509  TYR   10 CG   polymer     1 1 N N N 75  
PRD_002585 C48  C48  C 0 1 Y N N -5.596  19.751 9.460  1.079   -0.176 3.423  TYR   10 CD1  polymer     1 1 N N N 76  
PRD_002585 C49  C49  C 0 1 Y N N -3.654  21.086 9.021  2.547   1.288  4.624  TYR   10 CD2  polymer     1 1 N N N 77  
PRD_002585 C50  C50  C 0 1 Y N N -4.807  18.605 9.497  0.157   -0.098 4.450  TYR   10 CE1  polymer     1 1 N N N 78  
PRD_002585 C51  C51  C 0 1 Y N N -2.851  19.948 9.062  1.629   1.369  5.653  TYR   10 CE2  polymer     1 1 N N N 79  
PRD_002585 C52  C52  C 0 1 Y N N -3.433  18.708 9.302  0.429   0.678  5.567  TYR   10 CZ   polymer     1 1 N N N 80  
PRD_002585 O15  O15  O 0 1 N N N -2.658  17.566 9.336  -0.476  0.757  6.578  TYR   10 OH   polymer     1 1 N N N 81  
PRD_002585 N13  N13  N 0 1 N N N -5.066  23.800 6.638  5.356   1.758  0.656  TRN   11 N    polymer     1 1 Y Y N 82  
PRD_002585 C53  C53  C 0 1 N N S -4.072  24.097 5.608  6.390   1.829  -0.380 TRN   11 CA   polymer     1 1 Y N N 83  
PRD_002585 C54  C54  C 0 1 N N N -3.793  25.594 5.543  6.665   3.294  -0.727 TRN   11 CB   polymer     1 1 N N N 84  
PRD_002585 C55  C55  C 0 1 Y N N -4.989  26.336 5.007  5.437   3.900  -1.357 TRN   11 CG   polymer     1 1 N N N 85  
PRD_002585 C56  C56  C 0 1 Y N N -6.027  26.917 5.731  5.119   3.890  -2.661 TRN   11 CD1  polymer     1 1 N N N 86  
PRD_002585 C57  C57  C 0 1 Y N N -5.321  26.594 3.597  4.360   4.608  -0.662 TRN   11 CD2  polymer     1 1 N N N 87  
PRD_002585 N14  N14  N 0 1 Y N N -6.937  27.501 4.905  3.929   4.538  -2.856 TRN   11 NE1  polymer     1 1 N N N 88  
PRD_002585 C58  C58  C 0 1 Y N N -6.582  27.359 3.620  3.437   4.990  -1.655 TRN   11 CE2  polymer     1 1 N N N 89  
PRD_002585 C59  C59  C 0 1 Y N N -4.715  26.270 2.388  4.111   4.938  0.672  TRN   11 CE3  polymer     1 1 N N N 90  
PRD_002585 N15  N15  N 0 1 Y N N -7.128  27.723 2.436  2.342   5.657  -1.316 TRN   11 NZ2  polymer     1 1 N N N 91  
PRD_002585 C60  C60  C 0 1 Y N N -6.534  27.416 1.264  2.088   5.978  -0.065 TRN   11 CH2  polymer     1 1 N N N 92  
PRD_002585 C61  C61  C 0 1 Y N N -5.333  26.687 1.214  2.953   5.635  0.963  TRN   11 CZ3  polymer     1 1 N N N 93  
PRD_002585 C62  C62  C 0 1 N N N -2.806  23.354 5.933  7.655   1.187  0.128  TRN   11 C    polymer     1 1 Y N Y 94  
PRD_002585 O16  O16  O 0 1 N N N -2.306  23.454 7.054  7.690   0.716  1.245  TRN   11 O    polymer     1 1 Y N Y 95  
PRD_002585 N16  N16  N 0 1 N N N -2.291  22.581 4.978  8.747   1.135  -0.660 GLU   12 N    polymer     1 1 Y Y N 96  
PRD_002585 C63  C63  C 0 1 N N S -1.075  21.774 5.207  9.977   0.511  -0.166 GLU   12 CA   polymer     1 1 Y N N 97  
PRD_002585 C64  C64  C 0 1 N N N 0.177   22.637 5.451  11.162  1.086  -0.899 GLU   12 C    polymer     1 1 Y N Y 98  
PRD_002585 O17  O17  O 0 1 N N N 1.064   22.239 6.204  10.995  1.934  -1.750 GLU   12 O    polymer     1 1 Y N Y 99  
PRD_002585 C65  C65  C 0 1 N N N -0.845  20.793 4.045  9.914   -0.999 -0.405 GLU   12 CB   polymer     1 1 N N N 100 
PRD_002585 C66  C66  C 0 1 N N N 0.225   19.741 4.321  8.788   -1.602 0.437  GLU   12 CG   polymer     1 1 N N N 101 
PRD_002585 C67  C67  C 0 1 N N N 0.169   18.545 3.381  8.726   -3.089 0.202  GLU   12 CD   polymer     1 1 N N N 102 
PRD_002585 O18  O18  O 0 1 N N N -0.348  18.654 2.251  9.502   -3.613 -0.561 GLU   12 OE1  polymer     1 1 N N N 103 
PRD_002585 O19  O19  O 0 1 N N N 0.648   17.464 3.777  7.807   -3.832 0.840  GLU   12 OE2  polymer     1 1 N N N 104 
PRD_002585 N17  N17  N 0 1 N N N 0.229   23.806 4.809  12.406  0.659  -0.609 TYR   13 N    polymer     1 1 Y Y N 105 
PRD_002585 C68  C68  C 0 1 N N S 1.273   24.804 5.016  13.558  1.218  -1.321 TYR   13 CA   polymer     1 1 Y N N 106 
PRD_002585 C69  C69  C 0 1 N N N 0.588   26.090 5.486  14.692  0.225  -1.301 TYR   13 C    polymer     1 1 Y N Y 107 
PRD_002585 O20  O20  O 0 1 N N N 0.299   26.965 4.669  14.762  -0.598 -0.413 TYR   13 O    polymer     1 1 Y N Y 108 
PRD_002585 C70  C70  C 0 1 N N N 2.039   25.058 3.712  14.002  2.512  -0.637 TYR   13 CB   polymer     1 1 N N N 109 
PRD_002585 C71  C71  C 0 1 Y N N 2.838   23.871 3.231  12.899  3.535  -0.734 TYR   13 CG   polymer     1 1 N N N 110 
PRD_002585 C72  C72  C 0 1 Y N N 2.206   22.775 2.627  11.939  3.612  0.258  TYR   13 CD1  polymer     1 1 N N N 111 
PRD_002585 C73  C73  C 0 1 Y N N 4.225   23.823 3.391  12.853  4.399  -1.812 TYR   13 CD2  polymer     1 1 N N N 112 
PRD_002585 C74  C74  C 0 1 Y N N 2.933   21.677 2.196  10.928  4.549  0.171  TYR   13 CE1  polymer     1 1 N N N 113 
PRD_002585 C75  C75  C 0 1 Y N N 4.964   22.723 2.962  11.844  5.339  -1.904 TYR   13 CE2  polymer     1 1 N N N 114 
PRD_002585 C76  C76  C 0 1 Y N N 4.315   21.657 2.362  10.876  5.413  -0.913 TYR   13 CZ   polymer     1 1 N N N 115 
PRD_002585 O21  O21  O 0 1 N N N 5.033   20.568 1.929  9.882   6.335  -1.001 TYR   13 OH   polymer     1 1 N N N 116 
PRD_002585 N18  N18  N 0 1 N N N 0.305   26.202 6.799  15.627  0.251  -2.271 PRO   14 N    polymer     1 1 Y Y N 117 
PRD_002585 C77  C77  C 0 1 N N S -0.447  27.360 7.279  16.725  -0.714 -2.428 PRO   14 CA   polymer     1 1 Y N N 118 
PRD_002585 C78  C78  C 0 1 N N N 0.367   28.650 7.173  17.592  -0.709 -1.196 PRO   14 C    polymer     1 1 Y N Y 119 
PRD_002585 O22  O22  O 0 1 N N N 1.530   28.678 7.586  17.326  0.027  -0.269 PRO   14 O    polymer     1 1 Y N Y 120 
PRD_002585 C79  C79  C 0 1 N N N -0.742  27.009 8.738  17.553  -0.271 -3.653 PRO   14 CB   polymer     1 1 N N N 121 
PRD_002585 C80  C80  C 0 1 N N N 0.382   26.130 9.133  17.207  1.237  -3.779 PRO   14 CG   polymer     1 1 N N N 122 
PRD_002585 C81  C81  C 0 1 N N N 0.753   25.348 7.912  15.716  1.248  -3.353 PRO   14 CD   polymer     1 1 N N N 123 
PRD_002585 C82  C82  C 0 1 N N N 1.335   30.769 5.164  20.090  -0.120 0.284  A1CTT 15 CB2  polymer     1 1 N N N 124 
PRD_002585 C83  C83  C 0 1 N N S 0.373   31.007 6.347  19.507  -1.519 0.076  A1CTT 15 CA   polymer     1 1 Y N N 125 
PRD_002585 N19  N19  N 0 1 N N N -0.251  29.681 6.593  18.664  -1.523 -1.122 A1CTT 15 N    polymer     1 1 Y Y N 126 
PRD_002585 C84  C84  C 0 1 N N N 1.081   31.561 7.582  20.629  -2.510 -0.095 A1CTT 15 C    polymer     1 1 Y N Y 127 
PRD_002585 O23  O23  O 0 1 N N N 2.226   32.031 7.508  21.722  -2.276 0.374  A1CTT 15 O    polymer     1 1 Y N Y 128 
PRD_002585 C85  C85  C 0 1 Y N N -0.674  32.072 5.994  18.677  -1.901 1.275  A1CTT 15 CB   polymer     1 1 N N N 129 
PRD_002585 C86  C86  C 0 1 Y N N -0.384  33.149 5.136  17.335  -2.192 1.122  A1CTT 15 CG1  polymer     1 1 N N N 130 
PRD_002585 C87  C87  C 0 1 Y N N -1.344  34.110 4.850  16.574  -2.542 2.222  A1CTT 15 CD1  polymer     1 1 N N N 131 
PRD_002585 C88  C88  C 0 1 Y N N -2.613  34.028 5.407  17.156  -2.600 3.474  A1CTT 15 CE   polymer     1 1 N N N 132 
PRD_002585 C89  C89  C 0 1 Y N N -2.920  32.990 6.269  18.498  -2.310 3.627  A1CTT 15 CD2  polymer     1 1 N N N 133 
PRD_002585 C90  C90  C 0 1 Y N N -1.960  32.027 6.562  19.260  -1.964 2.527  A1CTT 15 CG2  polymer     1 1 N N N 134 
PRD_002585 N20  N20  N 0 1 N N N 0.388   31.505 8.719  20.417  -3.658 -0.769 NVA   16 N    polymer     1 1 Y Y N 135 
PRD_002585 C91  C91  C 0 1 N N S 0.871   32.072 9.987  21.507  -4.622 -0.936 NVA   16 CA   polymer     1 1 Y N N 136 
PRD_002585 C92  C92  C 0 1 N N N -0.296  32.427 10.912 20.924  -6.021 -1.144 NVA   16 CB   polymer     1 1 N N N 137 
PRD_002585 C93  C93  C 0 1 N N N -1.280  33.411 10.285 20.185  -6.459 0.123  NVA   16 CG   polymer     1 1 N N N 138 
PRD_002585 C94  C94  C 0 1 N N N -2.650  33.272 10.908 19.602  -7.859 -0.085 NVA   16 CD   polymer     1 1 N N N 139 
PRD_002585 C95  C95  C 0 1 N N N 1.758   31.089 10.693 22.336  -4.240 -2.135 NVA   16 C    polymer     1 1 Y N Y 140 
PRD_002585 O24  O24  O 0 1 N N N 2.198   31.322 11.817 22.045  -3.260 -2.786 NVA   16 O    polymer     1 1 Y N Y 141 
PRD_002585 N21  N21  N 0 1 N N N 2.168   29.908 10.260 23.402  -4.989 -2.483 NH2   17 N    polymer     1 1 Y Y N 142 
PRD_002585 C96  C96  C 0 1 Y N N -19.318 16.632 12.952 -7.828  -5.802 0.430  8VH   18 C01  non-polymer 2 2 N N N 143 
PRD_002585 C97  C97  C 0 1 Y N N -17.917 16.601 12.889 -7.537  -4.483 0.134  8VH   18 C02  non-polymer 2 2 N N N 144 
PRD_002585 C98  C98  C 0 1 Y N N -17.167 17.757 13.159 -6.435  -3.875 0.703  8VH   18 C03  non-polymer 2 2 N N N 145 
PRD_002585 C99  C99  C 0 1 Y N N -17.835 18.938 13.491 -5.623  -4.584 1.569  8VH   18 C04  non-polymer 2 2 N N N 146 
PRD_002585 C100 C100 C 0 1 Y N N -19.230 18.969 13.544 -5.915  -5.902 1.865  8VH   18 C05  non-polymer 2 2 N N N 147 
PRD_002585 C101 C101 C 0 1 Y N N -19.975 17.821 13.276 -7.017  -6.511 1.296  8VH   18 C06  non-polymer 2 2 N N N 148 
PRD_002585 C102 C102 C 0 1 N N N -15.655 17.800 13.122 -6.116  -2.438 0.379  8VH   18 C07  non-polymer 2 2 N N N 149 
PRD_002585 C103 C103 C 0 1 N N N -20.117 15.390 12.655 -9.029  -6.467 -0.193 8VH   18 C08  non-polymer 2 2 N N N 150 
PRD_002585 H1   H1   H 0 1 N N N -26.349 13.244 7.460  -15.372 -7.642 -4.324 ACE   1  H1   polymer     1 1 N N N 151 
PRD_002585 H2   H2   H 0 1 N N N -25.387 11.822 7.990  -13.685 -8.044 -4.723 ACE   1  H2   polymer     1 1 N N N 152 
PRD_002585 H3   H3   H 0 1 N N N -26.088 12.938 9.211  -14.718 -9.245 -3.910 ACE   1  H3   polymer     1 1 N N N 153 
PRD_002585 H4   H4   H 0 1 N N N -23.544 12.590 9.637  -12.826 -6.233 -3.404 CYS   2  H    polymer     1 1 Y Y N 154 
PRD_002585 H5   H5   H 0 1 N N N -22.271 15.184 9.208  -12.678 -6.937 -0.573 CYS   2  HA   polymer     1 1 Y N N 155 
PRD_002585 H6   H6   H 0 1 N N N -22.201 13.927 11.356 -10.786 -5.980 -2.170 CYS   2  HB2  polymer     1 1 N N N 156 
PRD_002585 H7   H7   H 0 1 N N N -21.172 12.688 10.562 -11.506 -4.411 -1.736 CYS   2  HB3  polymer     1 1 N N N 157 
PRD_002585 H8   H8   H 0 1 N N N -20.995 15.746 7.599  -15.071 -5.381 -2.341 VAL   3  H    polymer     1 1 Y Y N 158 
PRD_002585 H9   H9   H 0 1 N N N -19.791 13.698 5.828  -16.858 -4.285 -1.058 VAL   3  HA   polymer     1 1 Y N N 159 
PRD_002585 H10  H10  H 0 1 N N N -19.805 16.745 5.591  -14.547 -3.214 0.623  VAL   3  HB   polymer     1 1 N N N 160 
PRD_002585 H11  H11  H 0 0 N N N -19.193 16.319 3.230  -16.678 -3.001 2.211  VAL   3  HG11 polymer     1 1 N N N 161 
PRD_002585 H12  H12  H 0 0 N N N -17.952 15.689 4.365  -16.313 -1.744 1.005  VAL   3  HG12 polymer     1 1 N N N 162 
PRD_002585 H13  H13  H 0 0 N N N -19.103 14.558 3.576  -17.551 -2.975 0.659  VAL   3  HG13 polymer     1 1 N N N 163 
PRD_002585 H14  H14  H 0 0 N N N -21.564 16.382 3.883  -14.726 -5.668 0.836  VAL   3  HG21 polymer     1 1 N N N 164 
PRD_002585 H15  H15  H 0 0 N N N -21.563 14.627 4.266  -15.310 -4.871 2.317  VAL   3  HG22 polymer     1 1 N N N 165 
PRD_002585 H16  H16  H 0 0 N N N -22.078 15.817 5.509  -16.474 -5.524 1.139  VAL   3  HG23 polymer     1 1 N N N 166 
PRD_002585 H17  H17  H 0 1 N N N -18.081 12.824 6.860  -16.450 -1.452 -0.208 GLU   4  H    polymer     1 1 Y Y N 167 
PRD_002585 H18  H18  H 0 1 N N N -16.556 14.211 8.844  -15.276 -0.412 -2.747 GLU   4  HA   polymer     1 1 Y N N 168 
PRD_002585 H19  H19  H 0 1 N N N -16.100 11.554 7.447  -17.962 0.368  -1.522 GLU   4  HB2  polymer     1 1 N N N 169 
PRD_002585 H20  H20  H 0 1 N N N -15.088 12.173 8.795  -17.183 1.219  -2.878 GLU   4  HB3  polymer     1 1 N N N 170 
PRD_002585 H21  H21  H 0 1 N N N -17.059 12.226 10.256 -17.205 -0.875 -4.205 GLU   4  HG2  polymer     1 1 N N N 171 
PRD_002585 H22  H22  H 0 1 N N N -18.079 11.618 8.908  -17.983 -1.726 -2.849 GLU   4  HG3  polymer     1 1 N N N 172 
PRD_002585 H23  H23  H 0 1 N N N -17.114 8.770  10.854 -20.786 -0.692 -4.977 GLU   4  HE2  polymer     1 1 N N N 173 
PRD_002585 H24  H24  H 0 1 N N N -15.969 13.772 5.396  -14.665 2.019  -2.566 ARG   5  H    polymer     1 1 Y Y N 174 
PRD_002585 H25  H25  H 0 1 N N N -13.161 14.317 5.475  -14.641 3.840  -0.749 ARG   5  HA   polymer     1 1 Y N N 175 
PRD_002585 H26  H26  H 0 1 N N N -13.258 14.632 3.105  -13.851 3.140  1.452  ARG   5  HB2  polymer     1 1 N N N 176 
PRD_002585 H27  H27  H 0 1 N N N -14.267 13.224 3.584  -15.214 2.093  0.988  ARG   5  HB3  polymer     1 1 N N N 177 
PRD_002585 H28  H28  H 0 1 N N N -16.297 14.616 3.322  -13.547 0.406  0.133  ARG   5  HG2  polymer     1 1 N N N 178 
PRD_002585 H29  H29  H 0 1 N N N -15.269 15.989 2.789  -12.244 1.431  0.780  ARG   5  HG3  polymer     1 1 N N N 179 
PRD_002585 H30  H30  H 0 1 N N N -14.530 14.786 0.841  -13.224 1.244  3.050  ARG   5  HD2  polymer     1 1 N N N 180 
PRD_002585 H31  H31  H 0 1 N N N -15.268 13.258 1.430  -14.527 0.219  2.403  ARG   5  HD3  polymer     1 1 N N N 181 
PRD_002585 H32  H32  H 0 1 N N N -16.583 15.424 0.032  -12.050 -0.932 1.684  ARG   5  HE   polymer     1 1 N N N 182 
PRD_002585 H33  H33  H 0 0 N N N -18.845 12.681 1.920  -13.991 -0.240 4.498  ARG   5  HH11 polymer     1 1 N N N 183 
PRD_002585 H34  H34  H 0 0 N N N -17.158 12.774 2.305  -13.428 -1.533 5.411  ARG   5  HH12 polymer     1 1 N N N 184 
PRD_002585 H35  H35  H 0 0 N N N -19.752 14.095 0.361  -11.857 -2.972 4.525  ARG   5  HH21 polymer     1 1 N N N 185 
PRD_002585 H36  H36  H 0 0 N N N -18.761 15.266 -0.443 -11.277 -2.726 2.968  ARG   5  HH22 polymer     1 1 N N N 186 
PRD_002585 H37  H37  H 0 1 N N N -15.834 16.532 5.812  -12.023 3.533  0.839  PHE   6  H    polymer     1 1 Y Y N 187 
PRD_002585 H38  H38  H 0 1 N N N -13.954 18.822 5.449  -10.281 3.425  -1.593 PHE   6  HA   polymer     1 1 Y N N 188 
PRD_002585 H39  H39  H 0 1 N N N -16.983 18.710 5.553  -10.073 5.260  0.838  PHE   6  HB2  polymer     1 1 N N N 189 
PRD_002585 H40  H40  H 0 1 N N N -16.041 20.238 5.618  -8.857  5.157  -0.458 PHE   6  HB3  polymer     1 1 N N N 190 
PRD_002585 H41  H41  H 0 1 N N N -14.505 20.780 3.667  -12.258 6.230  0.418  PHE   6  HD1  polymer     1 1 N N N 191 
PRD_002585 H42  H42  H 0 1 N N N -17.415 17.666 3.491  -9.340  5.991  -2.683 PHE   6  HD2  polymer     1 1 N N N 192 
PRD_002585 H43  H43  H 0 1 N N N -14.343 20.772 1.207  -13.575 7.804  -0.943 PHE   6  HE1  polymer     1 1 N N N 193 
PRD_002585 H44  H44  H 0 1 N N N -17.276 17.670 1.035  -10.656 7.566  -4.044 PHE   6  HE2  polymer     1 1 N N N 194 
PRD_002585 H45  H45  H 0 1 N N N -15.739 19.221 -0.118 -12.776 8.469  -3.175 PHE   6  HZ   polymer     1 1 N N N 195 
PRD_002585 H46  H46  H 0 1 N N N -14.792 16.841 7.885  -7.985  2.618  -1.175 CYS   7  H    polymer     1 1 Y Y N 196 
PRD_002585 H47  H47  H 0 1 N N N -15.020 18.816 10.059 -8.021  1.078  1.399  CYS   7  HA   polymer     1 1 Y N N 197 
PRD_002585 H48  H48  H 0 1 N N N -16.212 16.753 10.352 -7.992  0.034  -1.180 CYS   7  HB2  polymer     1 1 N N N 198 
PRD_002585 H49  H49  H 0 1 N N N -14.759 15.781 9.939  -6.269  0.019  -0.733 CYS   7  HB3  polymer     1 1 N N N 199 
PRD_002585 H50  H50  H 0 1 N N N -13.332 19.747 10.986 -5.728  0.652  2.310  ASP   8  H    polymer     1 1 Y Y N 200 
PRD_002585 H51  H51  H 0 1 N N N -11.225 20.305 11.640 -4.298  3.179  2.149  ASP   8  HA   polymer     1 1 Y N N 201 
PRD_002585 H52  H52  H 0 1 N N N -10.920 17.283 11.754 -3.752  0.632  3.741  ASP   8  HB2  polymer     1 1 N N N 202 
PRD_002585 H53  H53  H 0 1 N N N -9.720  18.454 12.397 -2.871  2.167  3.932  ASP   8  HB3  polymer     1 1 N N N 203 
PRD_002585 H54  H54  H 0 1 N N N -12.294 17.538 14.904 -5.475  2.421  6.471  ASP   8  HD2  polymer     1 1 N N N 204 
PRD_002585 H55  H55  H 0 1 N N N -11.662 20.253 8.802  -1.635  2.767  2.183  TBG   9  H    polymer     1 1 Y Y N 205 
PRD_002585 H56  H56  H 0 1 N N N -9.198  19.424 7.514  -0.893  0.665  0.296  TBG   9  HA   polymer     1 1 Y N N 206 
PRD_002585 H57  H57  H 0 0 N N N -10.256 21.233 4.398  0.525   4.054  0.234  TBG   9  HG11 polymer     1 1 N N N 207 
PRD_002585 H58  H58  H 0 0 N N N -9.110  21.916 5.600  -0.341  4.627  -1.212 TBG   9  HG12 polymer     1 1 N N N 208 
PRD_002585 H59  H59  H 0 0 N N N -8.970  20.196 5.102  -1.214  4.422  0.325  TBG   9  HG13 polymer     1 1 N N N 209 
PRD_002585 H60  H60  H 0 0 N N N -12.186 21.910 5.693  0.087   1.018  -1.915 TBG   9  HG21 polymer     1 1 N N N 210 
PRD_002585 H61  H61  H 0 0 N N N -12.365 21.429 7.414  0.278   2.659  -2.578 TBG   9  HG22 polymer     1 1 N N N 211 
PRD_002585 H62  H62  H 0 0 N N N -11.137 22.654 6.947  1.291   2.126  -1.214 TBG   9  HG23 polymer     1 1 N N N 212 
PRD_002585 H63  H63  H 0 0 N N N -11.918 19.545 5.096  -2.878  2.891  -0.637 TBG   9  HG31 polymer     1 1 N N N 213 
PRD_002585 H64  H64  H 0 0 N N N -10.610 18.551 5.823  -2.134  3.140  -2.234 TBG   9  HG32 polymer     1 1 N N N 214 
PRD_002585 H65  H65  H 0 0 N N N -12.026 19.038 6.816  -2.362  1.490  -1.607 TBG   9  HG33 polymer     1 1 N N N 215 
PRD_002585 H66  H66  H 0 1 N N N -7.341  20.561 7.140  1.631   0.769  -0.061 TYR   10 H    polymer     1 1 Y Y N 216 
PRD_002585 H67  H67  H 0 1 N N N -7.236  23.410 7.958  2.993   2.505  1.875  TYR   10 HA   polymer     1 1 Y N N 217 
PRD_002585 H68  H68  H 0 1 N N N -5.254  23.130 9.336  3.191   -0.539 1.901  TYR   10 HB2  polymer     1 1 N N N 218 
PRD_002585 H69  H69  H 0 1 N N N -6.637  22.191 9.994  4.280   0.552  2.791  TYR   10 HB3  polymer     1 1 N N N 219 
PRD_002585 H70  H70  H 0 1 N N N -6.661  19.666 9.621  0.867   -0.779 2.553  TYR   10 HD1  polymer     1 1 N N N 220 
PRD_002585 H71  H71  H 0 1 N N N -3.200  22.047 8.832  3.481   1.826  4.691  TYR   10 HD2  polymer     1 1 N N N 221 
PRD_002585 H72  H72  H 0 1 N N N -5.259  17.641 9.676  -0.774  -0.640 4.382  TYR   10 HE1  polymer     1 1 N N N 222 
PRD_002585 H73  H73  H 0 1 N N N -1.785  20.028 8.909  1.845   1.970  6.525  TYR   10 HE2  polymer     1 1 N N N 223 
PRD_002585 H74  H74  H 0 1 N N N -1.748  17.796 9.188  -0.361  0.083  7.262  TYR   10 HH   polymer     1 1 N N N 224 
PRD_002585 H75  H75  H 0 1 N N N -5.274  24.497 7.324  5.596   1.876  1.589  TRN   11 H    polymer     1 1 Y Y N 225 
PRD_002585 H76  H76  H 0 1 N N N -4.444  23.763 4.628  6.047   1.303  -1.271 TRN   11 HA   polymer     1 1 Y N N 226 
PRD_002585 H77  H77  H 0 1 N N N -3.563  25.963 6.554  6.915   3.841  0.182  TRN   11 HB2  polymer     1 1 N N N 227 
PRD_002585 H78  H78  H 0 1 N N N -2.932  25.772 4.882  7.498   3.351  -1.427 TRN   11 HB3  polymer     1 1 N N N 228 
PRD_002585 H79  H79  H 0 1 N N N -6.100  26.906 6.808  5.714   3.437  -3.440 TRN   11 HD1  polymer     1 1 N N N 229 
PRD_002585 H80  H80  H 0 1 N N N -7.762  27.974 5.215  3.496   4.658  -3.715 TRN   11 HE1  polymer     1 1 N N N 230 
PRD_002585 H81  H81  H 0 1 N N N -3.791  25.711 2.362  4.802   4.657  1.452  TRN   11 HE3  polymer     1 1 N N N 231 
PRD_002585 H82  H82  H 0 1 N N N -6.993  27.738 0.341  1.184   6.522  0.167  TRN   11 HH2  polymer     1 1 N N N 232 
PRD_002585 H83  H83  H 0 1 N N N -4.888  26.450 0.259  2.724   5.910  1.982  TRN   11 HZ3  polymer     1 1 N N N 233 
PRD_002585 H84  H84  H 0 1 N N N -2.738  22.546 4.084  8.719   1.512  -1.553 GLU   12 H    polymer     1 1 Y Y N 234 
PRD_002585 H85  H85  H 0 1 N N N -1.235  21.172 6.113  10.081  0.706  0.901  GLU   12 HA   polymer     1 1 Y N N 235 
PRD_002585 H86  H86  H 0 1 N N N -1.793  20.275 3.837  9.722   -1.192 -1.460 GLU   12 HB2  polymer     1 1 N N N 236 
PRD_002585 H87  H87  H 0 1 N N N -0.541  21.371 3.160  10.864  -1.452 -0.120 GLU   12 HB3  polymer     1 1 N N N 237 
PRD_002585 H88  H88  H 0 1 N N N 1.212   20.216 4.220  8.980   -1.408 1.493  GLU   12 HG2  polymer     1 1 N N N 238 
PRD_002585 H89  H89  H 0 1 N N N 0.097   19.378 5.352  7.839   -1.149 0.152  GLU   12 HG3  polymer     1 1 N N N 239 
PRD_002585 H90  H90  H 0 1 N N N 0.545   16.805 3.101  7.806   -4.781 0.657  GLU   12 HE2  polymer     1 1 N N N 240 
PRD_002585 H91  H91  H 0 1 N N N -0.491  24.010 4.146  12.540  -0.020 0.072  TYR   13 H    polymer     1 1 Y Y N 241 
PRD_002585 H92  H92  H 0 1 N N N 1.977   24.464 5.790  13.279  1.430  -2.353 TYR   13 HA   polymer     1 1 Y N N 242 
PRD_002585 H93  H93  H 0 1 N N N 1.313   25.326 2.930  14.220  2.312  0.412  TYR   13 HB2  polymer     1 1 N N N 243 
PRD_002585 H94  H94  H 0 1 N N N 2.730   25.898 3.874  14.897  2.895  -1.127 TYR   13 HB3  polymer     1 1 N N N 244 
PRD_002585 H95  H95  H 0 1 N N N 1.134   22.787 2.495  11.979  2.938  1.101  TYR   13 HD1  polymer     1 1 N N N 245 
PRD_002585 H96  H96  H 0 1 N N N 4.734   24.654 3.856  13.607  4.341  -2.583 TYR   13 HD2  polymer     1 1 N N N 246 
PRD_002585 H97  H97  H 0 1 N N N 2.430   20.841 1.733  10.178  4.608  0.946  TYR   13 HE1  polymer     1 1 N N N 247 
PRD_002585 H98  H98  H 0 1 N N N 6.035   22.702 3.096  11.809  6.014  -2.746 TYR   13 HE2  polymer     1 1 N N N 248 
PRD_002585 H99  H99  H 0 1 N N N 5.955   20.703 2.111  10.094  7.183  -0.587 TYR   13 HH   polymer     1 1 N N N 249 
PRD_002585 H100 H100 H 0 1 N N N -1.391  27.469 6.724  16.321  -1.712 -2.593 PRO   14 HA   polymer     1 1 Y N N 250 
PRD_002585 H101 H101 H 0 1 N N N -0.766  27.916 9.360  18.618  -0.408 -3.469 PRO   14 HB2  polymer     1 1 N N N 251 
PRD_002585 H102 H102 H 0 1 N N N -1.702  26.479 8.826  17.241  -0.813 -4.546 PRO   14 HB3  polymer     1 1 N N N 252 
PRD_002585 H103 H103 H 0 1 N N N 1.236   26.734 9.473  17.816  1.835  -3.101 PRO   14 HG2  polymer     1 1 N N N 253 
PRD_002585 H104 H104 H 0 1 N N N 0.069   25.451 9.940  17.321  1.579  -4.808 PRO   14 HG3  polymer     1 1 N N N 254 
PRD_002585 H105 H105 H 0 1 N N N 0.234   24.378 7.895  15.078  0.959  -4.188 PRO   14 HD2  polymer     1 1 N N N 255 
PRD_002585 H106 H106 H 0 1 N N N 1.840   25.184 7.867  15.435  2.235  -2.984 PRO   14 HD3  polymer     1 1 N N N 256 
PRD_002585 H107 H107 H 0 1 N N N 2.075   30.003 5.441  19.279  0.598  0.408  A1CTT 15 H1   polymer     1 1 N N N 257 
PRD_002585 H108 H108 H 0 1 N N N 0.763   30.427 4.289  20.717  -0.116 1.176  A1CTT 15 H4   polymer     1 1 N N N 258 
PRD_002585 H109 H109 H 0 1 N N N 1.853   31.708 4.919  20.690  0.156  -0.583 A1CTT 15 H3   polymer     1 1 N N N 259 
PRD_002585 H110 H110 H 0 1 N N N -1.200  29.552 6.304  18.878  -2.112 -1.863 A1CTT 15 H    polymer     1 1 Y Y N 260 
PRD_002585 H111 H111 H 0 1 N N N 0.598   33.229 4.694  16.880  -2.146 0.143  A1CTT 15 H7   polymer     1 1 N N N 261 
PRD_002585 H112 H112 H 0 1 N N N -1.102  34.929 4.188  15.525  -2.769 2.102  A1CTT 15 H8   polymer     1 1 N N N 262 
PRD_002585 H113 H113 H 0 1 N N N -3.358  34.772 5.168  16.561  -2.873 4.334  A1CTT 15 H9   polymer     1 1 N N N 263 
PRD_002585 H114 H114 H 0 1 N N N -3.902  32.928 6.713  18.953  -2.355 4.606  A1CTT 15 H10  polymer     1 1 N N N 264 
PRD_002585 H115 H115 H 0 1 N N N -2.208  31.225 7.242  20.310  -1.741 2.645  A1CTT 15 H11  polymer     1 1 N N N 265 
PRD_002585 H116 H116 H 0 1 N N N -0.505  31.055 8.709  19.542  -3.846 -1.144 NVA   16 H    polymer     1 1 Y Y N 266 
PRD_002585 H117 H117 H 0 1 N N N 1.445   32.987 9.781  22.134  -4.619 -0.044 NVA   16 HA   polymer     1 1 Y N N 267 
PRD_002585 H118 H118 H 0 1 N N N -0.837  31.503 11.163 20.227  -6.003 -1.982 NVA   16 HB2  polymer     1 1 N N N 268 
PRD_002585 H119 H119 H 0 1 N N N 0.110   32.875 11.831 21.730  -6.723 -1.356 NVA   16 HB3  polymer     1 1 N N N 269 
PRD_002585 H120 H120 H 0 1 N N N -0.914  34.436 10.443 20.882  -6.477 0.961  NVA   16 HG2  polymer     1 1 N N N 270 
PRD_002585 H121 H121 H 0 1 N N N -1.353  33.210 9.206  19.379  -5.757 0.335  NVA   16 HG3  polymer     1 1 N N N 271 
PRD_002585 H122 H122 H 0 1 N N N -3.340  33.990 10.441 19.076  -8.171 0.817  NVA   16 HD1  polymer     1 1 N N N 272 
PRD_002585 H123 H123 H 0 1 N N N -3.023  32.249 10.750 18.906  -7.841 -0.924 NVA   16 HD2  polymer     1 1 N N N 273 
PRD_002585 H124 H124 H 0 1 N N N -2.584  33.476 11.987 20.409  -8.561 -0.297 NVA   16 HD3  polymer     1 1 N N N 274 
PRD_002585 H125 H125 H 0 1 N N N 2.758   29.341 10.836 23.635  -5.773 -1.962 NH2   17 HN1  polymer     1 1 Y Y N 275 
PRD_002585 H126 H126 H 0 1 N N N 1.888   29.582 9.357  23.936  -4.743 -3.255 NH2   17 HN2  polymer     1 1 Y Y N 276 
PRD_002585 H127 H127 H 0 1 N N N -17.412 15.682 12.631 -8.171  -3.929 -0.542 8VH   18 H1   non-polymer 2 2 N N N 277 
PRD_002585 H128 H128 H 0 1 N N N -17.269 19.832 13.708 -4.762  -4.108 2.014  8VH   18 H2   non-polymer 2 2 N N N 278 
PRD_002585 H129 H129 H 0 1 N N N -19.736 19.890 13.795 -5.281  -6.456 2.542  8VH   18 H3   non-polymer 2 2 N N N 279 
PRD_002585 H130 H130 H 0 1 N N N -21.054 17.851 13.319 -7.245  -7.541 1.527  8VH   18 H4   non-polymer 2 2 N N N 280 
PRD_002585 H131 H131 H 0 1 N N N -15.381 18.783 12.711 -5.838  -2.355 -0.672 8VH   18 H6   non-polymer 2 2 N N N 281 
PRD_002585 H132 H132 H 0 1 N N N -15.315 17.731 14.166 -5.287  -2.100 1.002  8VH   18 H7   non-polymer 2 2 N N N 282 
PRD_002585 H133 H133 H 0 1 N N N -19.793 14.609 13.358 -9.142  -7.471 0.217  8VH   18 H9   non-polymer 2 2 N N N 283 
PRD_002585 H134 H134 H 0 1 N N N -21.177 15.625 12.831 -8.891  -6.529 -1.273 8VH   18 H10  non-polymer 2 2 N N N 284 
# 
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_002585 C1   O1   DOUB N N 1   
PRD_002585 C1   C2   SING N N 2   
PRD_002585 C2   H1   SING N N 3   
PRD_002585 C2   H2   SING N N 4   
PRD_002585 C2   H3   SING N N 5   
PRD_002585 N1   C3   SING N N 6   
PRD_002585 N1   H4   SING N N 7   
PRD_002585 C3   C4   SING N N 8   
PRD_002585 C3   C5   SING N N 9   
PRD_002585 C3   H5   SING N N 10  
PRD_002585 C4   O2   DOUB N N 11  
PRD_002585 C5   S1   SING N N 12  
PRD_002585 C5   H6   SING N N 13  
PRD_002585 C5   H7   SING N N 14  
PRD_002585 N2   C6   SING N N 15  
PRD_002585 N2   H8   SING N N 16  
PRD_002585 C6   C7   SING N N 17  
PRD_002585 C6   C8   SING N N 18  
PRD_002585 C6   H9   SING N N 19  
PRD_002585 C7   O3   DOUB N N 20  
PRD_002585 C8   C9   SING N N 21  
PRD_002585 C8   C10  SING N N 22  
PRD_002585 C8   H10  SING N N 23  
PRD_002585 C9   H11  SING N N 24  
PRD_002585 C9   H12  SING N N 25  
PRD_002585 C9   H13  SING N N 26  
PRD_002585 C10  H14  SING N N 27  
PRD_002585 C10  H15  SING N N 28  
PRD_002585 C10  H16  SING N N 29  
PRD_002585 N3   C11  SING N N 30  
PRD_002585 N3   H17  SING N N 31  
PRD_002585 C11  C12  SING N N 32  
PRD_002585 C11  C13  SING N N 33  
PRD_002585 C11  H18  SING N N 34  
PRD_002585 C12  O4   DOUB N N 35  
PRD_002585 C13  C14  SING N N 36  
PRD_002585 C13  H19  SING N N 37  
PRD_002585 C13  H20  SING N N 38  
PRD_002585 C14  C15  SING N N 39  
PRD_002585 C14  H21  SING N N 40  
PRD_002585 C14  H22  SING N N 41  
PRD_002585 C15  O5   DOUB N N 42  
PRD_002585 C15  O6   SING N N 43  
PRD_002585 O6   H23  SING N N 44  
PRD_002585 N4   C16  SING N N 45  
PRD_002585 N4   H24  SING N N 46  
PRD_002585 C16  C17  SING N N 47  
PRD_002585 C16  C18  SING N N 48  
PRD_002585 C16  H25  SING N N 49  
PRD_002585 C17  O7   DOUB N N 50  
PRD_002585 C18  C19  SING N N 51  
PRD_002585 C18  H26  SING N N 52  
PRD_002585 C18  H27  SING N N 53  
PRD_002585 C19  C20  SING N N 54  
PRD_002585 C19  H28  SING N N 55  
PRD_002585 C19  H29  SING N N 56  
PRD_002585 C20  N5   SING N N 57  
PRD_002585 C20  H30  SING N N 58  
PRD_002585 C20  H31  SING N N 59  
PRD_002585 N5   C21  SING N N 60  
PRD_002585 N5   H32  SING N N 61  
PRD_002585 C21  N6   SING N N 62  
PRD_002585 C21  N7   DOUB N N 63  
PRD_002585 N6   H33  SING N N 64  
PRD_002585 N6   H34  SING N N 65  
PRD_002585 N7   H35  SING N N 66  
PRD_002585 N7   H36  SING N N 67  
PRD_002585 N8   C22  SING N N 68  
PRD_002585 N8   H37  SING N N 69  
PRD_002585 C22  C23  SING N N 70  
PRD_002585 C22  C24  SING N N 71  
PRD_002585 C22  H38  SING N N 72  
PRD_002585 C23  O8   DOUB N N 73  
PRD_002585 C24  C25  SING N N 74  
PRD_002585 C24  H39  SING N N 75  
PRD_002585 C24  H40  SING N N 76  
PRD_002585 C25  C26  DOUB Y N 77  
PRD_002585 C25  C27  SING Y N 78  
PRD_002585 C26  C28  SING Y N 79  
PRD_002585 C26  H41  SING N N 80  
PRD_002585 C27  C29  DOUB Y N 81  
PRD_002585 C27  H42  SING N N 82  
PRD_002585 C28  C30  DOUB Y N 83  
PRD_002585 C28  H43  SING N N 84  
PRD_002585 C29  C30  SING Y N 85  
PRD_002585 C29  H44  SING N N 86  
PRD_002585 C30  H45  SING N N 87  
PRD_002585 N9   C31  SING N N 88  
PRD_002585 N9   H46  SING N N 89  
PRD_002585 C31  C32  SING N N 90  
PRD_002585 C31  C33  SING N N 91  
PRD_002585 C31  H47  SING N N 92  
PRD_002585 C32  O9   DOUB N N 93  
PRD_002585 C33  S2   SING N N 94  
PRD_002585 C33  H48  SING N N 95  
PRD_002585 C33  H49  SING N N 96  
PRD_002585 N10  C34  SING N N 97  
PRD_002585 N10  H50  SING N N 98  
PRD_002585 C34  C35  SING N N 99  
PRD_002585 C34  C36  SING N N 100 
PRD_002585 C34  H51  SING N N 101 
PRD_002585 C35  O10  DOUB N N 102 
PRD_002585 C36  C37  SING N N 103 
PRD_002585 C36  H52  SING N N 104 
PRD_002585 C36  H53  SING N N 105 
PRD_002585 C37  O11  DOUB N N 106 
PRD_002585 C37  O12  SING N N 107 
PRD_002585 O12  H54  SING N N 108 
PRD_002585 N11  C38  SING N N 109 
PRD_002585 N11  H55  SING N N 110 
PRD_002585 C38  C39  SING N N 111 
PRD_002585 C38  C43  SING N N 112 
PRD_002585 C38  H56  SING N N 113 
PRD_002585 C39  C40  SING N N 114 
PRD_002585 C39  C41  SING N N 115 
PRD_002585 C39  C42  SING N N 116 
PRD_002585 C40  H57  SING N N 117 
PRD_002585 C40  H58  SING N N 118 
PRD_002585 C40  H59  SING N N 119 
PRD_002585 C41  H60  SING N N 120 
PRD_002585 C41  H61  SING N N 121 
PRD_002585 C41  H62  SING N N 122 
PRD_002585 C42  H63  SING N N 123 
PRD_002585 C42  H64  SING N N 124 
PRD_002585 C42  H65  SING N N 125 
PRD_002585 C43  O13  DOUB N N 126 
PRD_002585 N12  C44  SING N N 127 
PRD_002585 N12  H66  SING N N 128 
PRD_002585 C44  C45  SING N N 129 
PRD_002585 C44  C46  SING N N 130 
PRD_002585 C44  H67  SING N N 131 
PRD_002585 C45  O14  DOUB N N 132 
PRD_002585 C46  C47  SING N N 133 
PRD_002585 C46  H68  SING N N 134 
PRD_002585 C46  H69  SING N N 135 
PRD_002585 C47  C48  DOUB Y N 136 
PRD_002585 C47  C49  SING Y N 137 
PRD_002585 C48  C50  SING Y N 138 
PRD_002585 C48  H70  SING N N 139 
PRD_002585 C49  C51  DOUB Y N 140 
PRD_002585 C49  H71  SING N N 141 
PRD_002585 C50  C52  DOUB Y N 142 
PRD_002585 C50  H72  SING N N 143 
PRD_002585 C51  C52  SING Y N 144 
PRD_002585 C51  H73  SING N N 145 
PRD_002585 C52  O15  SING N N 146 
PRD_002585 O15  H74  SING N N 147 
PRD_002585 N13  C53  SING N N 148 
PRD_002585 N13  H75  SING N N 149 
PRD_002585 C53  C54  SING N N 150 
PRD_002585 C53  C62  SING N N 151 
PRD_002585 C53  H76  SING N N 152 
PRD_002585 C54  C55  SING N N 153 
PRD_002585 C54  H77  SING N N 154 
PRD_002585 C54  H78  SING N N 155 
PRD_002585 C55  C56  DOUB Y N 156 
PRD_002585 C55  C57  SING Y N 157 
PRD_002585 C56  N14  SING Y N 158 
PRD_002585 C56  H79  SING N N 159 
PRD_002585 C57  C58  SING Y N 160 
PRD_002585 C57  C59  DOUB Y N 161 
PRD_002585 N14  C58  SING Y N 162 
PRD_002585 N14  H80  SING N N 163 
PRD_002585 C58  N15  DOUB Y N 164 
PRD_002585 C59  C61  SING Y N 165 
PRD_002585 C59  H81  SING N N 166 
PRD_002585 N15  C60  SING Y N 167 
PRD_002585 C60  C61  DOUB Y N 168 
PRD_002585 C60  H82  SING N N 169 
PRD_002585 C61  H83  SING N N 170 
PRD_002585 C62  O16  DOUB N N 171 
PRD_002585 N16  C63  SING N N 172 
PRD_002585 N16  H84  SING N N 173 
PRD_002585 C63  C64  SING N N 174 
PRD_002585 C63  C65  SING N N 175 
PRD_002585 C63  H85  SING N N 176 
PRD_002585 C64  O17  DOUB N N 177 
PRD_002585 C65  C66  SING N N 178 
PRD_002585 C65  H86  SING N N 179 
PRD_002585 C65  H87  SING N N 180 
PRD_002585 C66  C67  SING N N 181 
PRD_002585 C66  H88  SING N N 182 
PRD_002585 C66  H89  SING N N 183 
PRD_002585 C67  O18  DOUB N N 184 
PRD_002585 C67  O19  SING N N 185 
PRD_002585 O19  H90  SING N N 186 
PRD_002585 N17  C68  SING N N 187 
PRD_002585 N17  H91  SING N N 188 
PRD_002585 C68  C69  SING N N 189 
PRD_002585 C68  C70  SING N N 190 
PRD_002585 C68  H92  SING N N 191 
PRD_002585 C69  O20  DOUB N N 192 
PRD_002585 C70  C71  SING N N 193 
PRD_002585 C70  H93  SING N N 194 
PRD_002585 C70  H94  SING N N 195 
PRD_002585 C71  C72  DOUB Y N 196 
PRD_002585 C71  C73  SING Y N 197 
PRD_002585 C72  C74  SING Y N 198 
PRD_002585 C72  H95  SING N N 199 
PRD_002585 C73  C75  DOUB Y N 200 
PRD_002585 C73  H96  SING N N 201 
PRD_002585 C74  C76  DOUB Y N 202 
PRD_002585 C74  H97  SING N N 203 
PRD_002585 C75  C76  SING Y N 204 
PRD_002585 C75  H98  SING N N 205 
PRD_002585 C76  O21  SING N N 206 
PRD_002585 O21  H99  SING N N 207 
PRD_002585 N18  C77  SING N N 208 
PRD_002585 N18  C81  SING N N 209 
PRD_002585 C77  C78  SING N N 210 
PRD_002585 C77  C79  SING N N 211 
PRD_002585 C77  H100 SING N N 212 
PRD_002585 C78  O22  DOUB N N 213 
PRD_002585 C79  C80  SING N N 214 
PRD_002585 C79  H101 SING N N 215 
PRD_002585 C79  H102 SING N N 216 
PRD_002585 C80  C81  SING N N 217 
PRD_002585 C80  H103 SING N N 218 
PRD_002585 C80  H104 SING N N 219 
PRD_002585 C81  H105 SING N N 220 
PRD_002585 C81  H106 SING N N 221 
PRD_002585 C87  C86  DOUB Y N 222 
PRD_002585 C87  C88  SING Y N 223 
PRD_002585 C86  C85  SING Y N 224 
PRD_002585 C82  C83  SING N N 225 
PRD_002585 C88  C89  DOUB Y N 226 
PRD_002585 C85  C83  SING N N 227 
PRD_002585 C85  C90  DOUB Y N 228 
PRD_002585 C89  C90  SING Y N 229 
PRD_002585 C83  N19  SING N N 230 
PRD_002585 C83  C84  SING N N 231 
PRD_002585 O23  C84  DOUB N N 232 
PRD_002585 C82  H107 SING N N 233 
PRD_002585 C82  H108 SING N N 234 
PRD_002585 C82  H109 SING N N 235 
PRD_002585 N19  H110 SING N N 236 
PRD_002585 C86  H111 SING N N 237 
PRD_002585 C87  H112 SING N N 238 
PRD_002585 C88  H113 SING N N 239 
PRD_002585 C89  H114 SING N N 240 
PRD_002585 C90  H115 SING N N 241 
PRD_002585 N20  C91  SING N N 242 
PRD_002585 N20  H116 SING N N 243 
PRD_002585 C91  C92  SING N N 244 
PRD_002585 C91  C95  SING N N 245 
PRD_002585 C91  H117 SING N N 246 
PRD_002585 C92  C93  SING N N 247 
PRD_002585 C92  H118 SING N N 248 
PRD_002585 C92  H119 SING N N 249 
PRD_002585 C93  C94  SING N N 250 
PRD_002585 C93  H120 SING N N 251 
PRD_002585 C93  H121 SING N N 252 
PRD_002585 C94  H122 SING N N 253 
PRD_002585 C94  H123 SING N N 254 
PRD_002585 C94  H124 SING N N 255 
PRD_002585 C95  O24  DOUB N N 256 
PRD_002585 N21  H125 SING N N 257 
PRD_002585 N21  H126 SING N N 258 
PRD_002585 C103 C96  SING N N 259 
PRD_002585 C101 C96  DOUB Y N 260 
PRD_002585 C101 C100 SING Y N 261 
PRD_002585 C96  C97  SING Y N 262 
PRD_002585 C100 C99  DOUB Y N 263 
PRD_002585 C97  C98  DOUB Y N 264 
PRD_002585 C99  C98  SING Y N 265 
PRD_002585 C98  C102 SING N N 266 
PRD_002585 C97  H127 SING N N 267 
PRD_002585 C99  H128 SING N N 268 
PRD_002585 C100 H129 SING N N 269 
PRD_002585 C101 H130 SING N N 270 
PRD_002585 C102 H131 SING N N 271 
PRD_002585 C102 H132 SING N N 272 
PRD_002585 C103 H133 SING N N 273 
PRD_002585 C103 H134 SING N N 274 
PRD_002585 C1   N1   SING N N 275 
PRD_002585 C4   N2   SING N N 276 
PRD_002585 C7   N3   SING N N 277 
PRD_002585 C12  N4   SING N N 278 
PRD_002585 C17  N8   SING N N 279 
PRD_002585 C23  N9   SING N N 280 
PRD_002585 C32  N10  SING N N 281 
PRD_002585 C35  N11  SING N N 282 
PRD_002585 C43  N12  SING N N 283 
PRD_002585 C45  N13  SING N N 284 
PRD_002585 C62  N16  SING N N 285 
PRD_002585 C64  N17  SING N N 286 
PRD_002585 C69  N18  SING N N 287 
PRD_002585 C78  N19  SING N N 288 
PRD_002585 C84  N20  SING N N 289 
PRD_002585 C95  N21  SING N N 290 
PRD_002585 S1   C103 SING N N 291 
PRD_002585 S2   C102 SING N N 292 
# 
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_002585 SMILES_CANONICAL CACTVS               3.385   "CCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ncccc34)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]6CSCc7cccc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc8ccccc8)C(=O)N6)c7)C(C)(C)C)c9ccccc9)C(N)=O" 
PRD_002585 SMILES           CACTVS               3.385   "CCC[CH](NC(=O)[C](C)(NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3c[nH]c4ncccc34)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH]6CSCc7cccc(CSC[CH](NC(C)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc8ccccc8)C(=O)N6)c7)C(C)(C)C)c9ccccc9)C(N)=O"                        
PRD_002585 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC[C@@H](C(=O)N)NC(=O)[C@](C)(c1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4c[nH]c5c4cccn5)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CSCc8cccc(c8)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N7)Cc9ccccc9)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)NC(=O)C"     
PRD_002585 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC(C(=O)N)NC(=O)C(C)(c1ccccc1)NC(=O)C2CCCN2C(=O)C(Cc3ccc(cc3)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc4c[nH]c5c4cccn5)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC(=O)O)NC(=O)C7CSCc8cccc(c8)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N7)Cc9ccccc9)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)NC(=O)C"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002585 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[[3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{R})-20-acetamido-5-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-2-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-14-(3-hydroxy-3-oxopropyl)-7,10,13,16,19-pentakis(oxidanylidene)-8-(phenylmethyl)-17-propan-2-yl-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(28),24,26-trien-11-yl]propylamino]-azanyl-methylidene]azanium" 
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