data_PRDCC_000828
# 
_chem_comp.id                                    PRD_000828 
_chem_comp.name                                  "Trichovirin I-4A" 
_chem_comp.formula                               "C67 H115 N15 O16" 
_chem_comp.formula_weight                        1386.721 
_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_000828 C1   C1   C 0 1 N N N 30.064 -4.059 33.163 -15.738 -6.874 0.453  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_000828 O1   O1   O 0 1 N N N 28.877 -4.031 33.548 -16.277 -7.613 -0.343 ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_000828 C2   C2   C 0 1 N N N 31.113 -4.653 34.027 -15.016 -7.448 1.645  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_000828 N1   N1   N 0 1 N N N 30.422 -3.788 31.907 -15.779 -5.540 0.268  AIB 2  N    polymer 1 1 4   ? ? ? 
PRD_000828 C3   C3   C 0 1 N N N 29.530 -3.230 30.966 -16.475 -4.982 -0.894 AIB 2  CA   polymer 1 1 5   ? ? ? 
PRD_000828 C4   C4   C 0 1 N N N 28.276 -4.107 30.765 -16.374 -3.479 -0.866 AIB 2  C    polymer 1 1 6   ? ? ? 
PRD_000828 O2   O2   O 0 1 N N N 27.160 -3.638 30.485 -16.278 -2.859 -1.904 AIB 2  O    polymer 1 1 7   ? ? ? 
PRD_000828 C5   C5   C 0 1 N N N 30.261 -3.205 29.613 -15.833 -5.513 -2.177 AIB 2  CB1  polymer 1 1 8   ? ? ? 
PRD_000828 C6   C6   C 0 1 N N N 29.078 -1.824 31.457 -17.948 -5.395 -0.852 AIB 2  CB2  polymer 1 1 9   ? ? ? 
PRD_000828 N2   N2   N 0 1 N N N 28.422 -5.429 30.888 -16.391 -2.824 0.312  ASN 3  N    polymer 1 1 10  ? ? ? 
PRD_000828 C7   C7   C 0 1 N N S 27.274 -6.359 30.692 -16.182 -1.374 0.346  ASN 3  CA   polymer 1 1 11  ? ? ? 
PRD_000828 C8   C8   C 0 1 N N N 26.161 -6.131 31.678 -14.706 -1.077 0.282  ASN 3  C    polymer 1 1 12  ? ? ? 
PRD_000828 O3   O3   O 0 1 N N N 25.038 -6.572 31.453 -13.907 -1.987 0.214  ASN 3  O    polymer 1 1 13  ? ? ? 
PRD_000828 C9   C9   C 0 1 N N N 27.646 -7.928 30.772 -16.760 -0.807 1.644  ASN 3  CB   polymer 1 1 14  ? ? ? 
PRD_000828 C10  C10  C 0 1 N N N 28.724 -8.332 29.942 -18.253 -1.011 1.660  ASN 3  CG   polymer 1 1 15  ? ? ? 
PRD_000828 O4   O4   O 0 1 N N N 29.944 -7.934 30.358 -18.814 -1.465 0.685  ASN 3  OD1  polymer 1 1 16  ? ? ? 
PRD_000828 N3   N3   N 0 1 N N N 28.509 -8.940 28.822 -18.966 -0.690 2.759  ASN 3  ND2  polymer 1 1 17  ? ? ? 
PRD_000828 N4   N4   N 0 1 N N N 26.466 -5.437 32.795 -14.274 0.199  0.301  LEU 4  N    polymer 1 1 18  ? ? ? 
PRD_000828 C11  C11  C 0 1 N N S 25.517 -5.178 33.802 -12.839 0.488  0.238  LEU 4  CA   polymer 1 1 19  ? ? ? 
PRD_000828 C12  C12  C 0 1 N N N 24.772 -3.823 33.630 -12.568 1.830  0.868  LEU 4  C    polymer 1 1 20  ? ? ? 
PRD_000828 O5   O5   O 0 1 N N N 23.902 -3.508 34.383 -13.484 2.481  1.324  LEU 4  O    polymer 1 1 21  ? ? ? 
PRD_000828 C13  C13  C 0 1 N N N 26.121 -5.247 35.158 -12.386 0.510  -1.223 LEU 4  CB   polymer 1 1 22  ? ? ? 
PRD_000828 C14  C14  C 0 1 N N N 26.873 -6.530 35.467 -12.545 -0.887 -1.827 LEU 4  CG   polymer 1 1 23  ? ? ? 
PRD_000828 C15  C15  C 0 1 N N N 27.416 -6.523 36.865 -12.211 -0.838 -3.319 LEU 4  CD1  polymer 1 1 24  ? ? ? 
PRD_000828 C16  C16  C 0 1 N N N 26.004 -7.757 35.304 -11.594 -1.858 -1.123 LEU 4  CD2  polymer 1 1 25  ? ? ? 
PRD_000828 N5   N5   N 0 1 N N N 25.079 -3.134 32.514 -11.309 2.306  0.925  AIB 5  N    polymer 1 1 26  ? ? ? 
PRD_000828 C17  C17  C 0 1 N N N 24.463 -1.839 32.177 -11.046 3.611  1.537  AIB 5  CA   polymer 1 1 27  ? ? ? 
PRD_000828 C18  C18  C 0 1 N N N 22.925 -1.924 32.206 -9.560  3.859  1.572  AIB 5  C    polymer 1 1 28  ? ? ? 
PRD_000828 O6   O6   O 0 1 N N N 22.288 -0.894 32.548 -9.082  4.767  0.926  AIB 5  O    polymer 1 1 29  ? ? ? 
PRD_000828 C19  C19  C 0 1 N N N 24.836 -1.467 30.729 -11.727 4.707  0.715  AIB 5  CB1  polymer 1 1 30  ? ? ? 
PRD_000828 C20  C20  C 0 1 N N N 24.920 -0.805 33.153 -11.599 3.625  2.964  AIB 5  CB2  polymer 1 1 31  ? ? ? 
PRD_000828 N6   N6   N 0 1 N N N 22.249 -3.036 31.878 -8.763  3.072  2.321  PRO 6  N    polymer 1 1 32  ? ? ? 
PRD_000828 C21  C21  C 0 1 N N S 20.780 -3.019 32.020 -7.318  3.257  2.518  PRO 6  CA   polymer 1 1 33  ? ? ? 
PRD_000828 C22  C22  C 0 1 N N N 20.265 -2.636 33.355 -6.608  3.200  1.190  PRO 6  C    polymer 1 1 34  ? ? ? 
PRD_000828 O7   O7   O 0 1 N N N 19.109 -2.213 33.462 -7.241  3.022  0.171  PRO 6  O    polymer 1 1 35  ? ? ? 
PRD_000828 C23  C23  C 0 1 N N N 20.387 -4.449 31.612 -6.828  2.108  3.425  PRO 6  CB   polymer 1 1 36  ? ? ? 
PRD_000828 C24  C24  C 0 1 N N N 21.490 -4.844 30.625 -7.917  1.021  3.227  PRO 6  CG   polymer 1 1 37  ? ? ? 
PRD_000828 C25  C25  C 0 1 N N N 22.667 -4.325 31.233 -9.196  1.888  3.084  PRO 6  CD   polymer 1 1 38  ? ? ? 
PRD_000828 N7   N7   N 0 1 N N N 21.060 -2.768 34.427 -5.269  3.346  1.134  ALA 7  N    polymer 1 1 39  ? ? ? 
PRD_000828 C26  C26  C 0 1 N N S 20.607 -2.402 35.757 -4.579  3.290  -0.157 ALA 7  CA   polymer 1 1 40  ? ? ? 
PRD_000828 C27  C27  C 0 1 N N N 20.141 -0.950 35.873 -3.148  2.867  0.056  ALA 7  C    polymer 1 1 41  ? ? ? 
PRD_000828 O8   O8   O 0 1 N N N 19.339 -0.650 36.749 -2.745  2.635  1.176  ALA 7  O    polymer 1 1 42  ? ? ? 
PRD_000828 C28  C28  C 0 1 N N N 21.703 -2.663 36.750 -4.610  4.672  -0.812 ALA 7  CB   polymer 1 1 43  ? ? ? 
PRD_000828 N8   N8   N 0 1 N N N 20.664 -0.036 35.013 -2.317  2.747  -0.998 VAL 8  N    polymer 1 1 44  ? ? ? 
PRD_000828 C29  C29  C 0 1 N N S 20.208 1.338  35.052 -0.926  2.336  -0.791 VAL 8  CA   polymer 1 1 45  ? ? ? 
PRD_000828 C30  C30  C 0 1 N N N 19.019 1.603  34.122 -0.078  2.846  -1.927 VAL 8  C    polymer 1 1 46  ? ? ? 
PRD_000828 O9   O9   O 0 1 N N N 18.418 2.697  34.197 -0.588  3.472  -2.832 VAL 8  O    polymer 1 1 47  ? ? ? 
PRD_000828 C31  C31  C 0 1 N N N 21.188 2.445  34.818 -0.848  0.809  -0.742 VAL 8  CB   polymer 1 1 48  ? ? ? 
PRD_000828 C32  C32  C 0 1 N N N 22.209 2.409  35.897 -1.684  0.293  0.431  VAL 8  CG1  polymer 1 1 49  ? ? ? 
PRD_000828 C33  C33  C 0 1 N N N 21.781 2.257  33.427 -1.390  0.228  -2.049 VAL 8  CG2  polymer 1 1 50  ? ? ? 
PRD_000828 N9   N9   N 0 1 N N N 18.686 0.672  33.277 1.249   2.607  -1.937 AIB 9  N    polymer 1 1 51  ? ? ? 
PRD_000828 C34  C34  C 0 1 N N N 17.634 0.870  32.236 2.090   3.190  -2.985 AIB 9  CA   polymer 1 1 52  ? ? ? 
PRD_000828 C35  C35  C 0 1 N N N 16.327 1.384  32.860 3.529   2.817  -2.740 AIB 9  C    polymer 1 1 53  ? ? ? 
PRD_000828 O10  O10  O 0 1 N N N 15.646 2.195  32.194 4.234   2.474  -3.666 AIB 9  O    polymer 1 1 54  ? ? ? 
PRD_000828 C36  C36  C 0 1 N N N 17.342 -0.472 31.587 1.650   2.655  -4.349 AIB 9  CB1  polymer 1 1 55  ? ? ? 
PRD_000828 C37  C37  C 0 1 N N N 18.169 1.829  31.235 1.948   4.713  -2.964 AIB 9  CB2  polymer 1 1 56  ? ? ? 
PRD_000828 N10  N10  N 0 1 N N N 15.894 0.975  34.054 4.034   2.863  -1.491 PRO 10 N    polymer 1 1 57  ? ? ? 
PRD_000828 C38  C38  C 0 1 N N S 14.605 1.470  34.530 5.375   2.412  -1.091 PRO 10 CA   polymer 1 1 58  ? ? ? 
PRD_000828 C39  C39  C 0 1 N N N 14.512 2.960  34.648 5.540   0.949  -1.410 PRO 10 C    polymer 1 1 59  ? ? ? 
PRD_000828 O11  O11  O 0 1 N N N 13.399 3.482  34.629 4.629   0.334  -1.923 PRO 10 O    polymer 1 1 60  ? ? ? 
PRD_000828 C40  C40  C 0 1 N N N 14.433 0.813  35.918 5.499   2.635  0.431  PRO 10 CB   polymer 1 1 61  ? ? ? 
PRD_000828 C41  C41  C 0 1 N N N 15.212 -0.477 35.750 4.020   2.673  0.898  PRO 10 CG   polymer 1 1 62  ? ? ? 
PRD_000828 C42  C42  C 0 1 N N N 16.354 -0.124 34.944 3.335   3.381  -0.301 PRO 10 CD   polymer 1 1 63  ? ? ? 
PRD_000828 N11  N11  N 0 1 N N N 15.641 3.643  34.795 6.700   0.324  -1.126 AIB 11 N    polymer 1 1 64  ? ? ? 
PRD_000828 C43  C43  C 0 1 N N N 15.676 5.102  34.905 6.860   -1.099 -1.436 AIB 11 CA   polymer 1 1 65  ? ? ? 
PRD_000828 C44  C44  C 0 1 N N N 15.038 5.751  33.685 8.237   -1.552 -1.023 AIB 11 C    polymer 1 1 66  ? ? ? 
PRD_000828 O12  O12  O 0 1 N N N 14.626 6.905  33.730 8.402   -2.671 -0.587 AIB 11 O    polymer 1 1 67  ? ? ? 
PRD_000828 C45  C45  C 0 1 N N N 17.156 5.539  34.926 5.807   -1.909 -0.675 AIB 11 CB1  polymer 1 1 68  ? ? ? 
PRD_000828 C46  C46  C 0 1 N N N 14.934 5.561  36.142 6.681   -1.317 -2.940 AIB 11 CB2  polymer 1 1 69  ? ? ? 
PRD_000828 N12  N12  N 0 1 N N N 14.979 5.031  32.549 9.285   -0.712 -1.138 LEU 12 N    polymer 1 1 70  ? ? ? 
PRD_000828 C47  C47  C 0 1 N N S 14.387 5.555  31.349 10.623  -1.151 -0.736 LEU 12 CA   polymer 1 1 71  ? ? ? 
PRD_000828 C48  C48  C 0 1 N N N 12.872 5.399  31.294 11.458  0.049  -0.372 LEU 12 C    polymer 1 1 72  ? ? ? 
PRD_000828 O13  O13  O 0 1 N N N 12.257 5.937  30.364 10.982  1.162  -0.442 LEU 12 O    polymer 1 1 73  ? ? ? 
PRD_000828 C49  C49  C 0 1 N N N 14.997 4.879  30.116 11.283  -1.900 -1.896 LEU 12 CB   polymer 1 1 74  ? ? ? 
PRD_000828 C50  C50  C 0 1 N N N 16.513 5.014  29.977 10.505  -3.185 -2.183 LEU 12 CG   polymer 1 1 75  ? ? ? 
PRD_000828 C51  C51  C 0 1 N N N 17.028 4.332  28.745 11.089  -3.869 -3.421 LEU 12 CD1  polymer 1 1 76  ? ? ? 
PRD_000828 C52  C52  C 0 1 N N N 16.954 6.464  30.018 10.611  -4.126 -0.982 LEU 12 CD2  polymer 1 1 77  ? ? ? 
PRD_000828 N13  N13  N 0 1 N N N 12.269 4.749  32.262 12.734  -0.114 0.030  AIB 13 N    polymer 1 1 78  ? ? ? 
PRD_000828 C53  C53  C 0 1 N N N 10.839 4.525  32.356 13.546  1.053  0.384  AIB 13 CA   polymer 1 1 79  ? ? ? 
PRD_000828 C54  C54  C 0 1 N N N 10.024 5.845  32.082 14.883  0.595  0.906  AIB 13 C    polymer 1 1 80  ? ? ? 
PRD_000828 O14  O14  O 0 1 N N N 8.993  5.679  31.345 15.904  1.084  0.470  AIB 13 O    polymer 1 1 81  ? ? ? 
PRD_000828 C55  C55  C 0 1 N N N 10.456 3.986  33.748 13.753  1.924  -0.856 AIB 13 CB1  polymer 1 1 82  ? ? ? 
PRD_000828 C56  C56  C 0 1 N N N 10.559 3.502  31.069 12.828  1.865  1.464  AIB 13 CB2  polymer 1 1 83  ? ? ? 
PRD_000828 N14  N14  N 0 1 N N N 10.376 7.002  32.575 14.945  -0.358 1.857  PRO 14 N    polymer 1 1 84  ? ? ? 
PRD_000828 C57  C57  C 0 1 N N S 9.555  8.158  32.290 16.172  -0.845 2.504  PRO 14 CA   polymer 1 1 85  ? ? ? 
PRD_000828 C58  C58  C 0 1 N N N 9.665  8.649  30.875 17.105  -1.416 1.467  PRO 14 C    polymer 1 1 86  ? ? ? 
PRD_000828 O15  O15  O 0 1 N N N 8.829  9.558  30.585 16.783  -1.420 0.298  PRO 14 O    polymer 1 1 87  ? ? ? 
PRD_000828 C59  C59  C 0 1 N N N 10.138 9.222  33.238 15.758  -1.947 3.502  PRO 14 CB   polymer 1 1 88  ? ? ? 
PRD_000828 C60  C60  C 0 1 N N N 11.027 8.526  34.170 14.384  -2.414 2.954  PRO 14 CG   polymer 1 1 89  ? ? ? 
PRD_000828 C61  C61  C 0 1 N N N 11.426 7.313  33.544 13.792  -1.080 2.427  PRO 14 CD   polymer 1 1 90  ? ? ? 
PRD_000828 N15  N15  N 0 1 N N N 10.531 8.171  30.075 18.297  -1.923 1.840  DCL 15 N    polymer 1 1 91  ? ? ? 
PRD_000828 C62  C62  C 0 1 N N S 10.825 8.624  28.724 19.204  -2.479 0.832  DCL 15 CA   polymer 1 1 92  ? ? ? 
PRD_000828 C63  C63  C 0 1 N N N 10.405 7.577  27.780 18.833  -3.938 0.562  DCL 15 C    polymer 1 1 93  ? ? ? 
PRD_000828 C64  C64  C 0 1 N N N 12.333 8.940  28.564 20.643  -2.405 1.346  DCL 15 CB   polymer 1 1 94  ? ? ? 
PRD_000828 C65  C65  C 0 1 N N N 12.911 10.152 29.310 21.045  -0.940 1.529  DCL 15 CG   polymer 1 1 95  ? ? ? 
PRD_000828 C66  C66  C 0 1 N N N 12.869 9.909  30.786 22.440  -0.868 2.153  DCL 15 CD1  polymer 1 1 96  ? ? ? 
PRD_000828 C67  C67  C 0 1 N N N 14.413 10.370 29.008 21.059  -0.241 0.168  DCL 15 CD2  polymer 1 1 97  ? ? ? 
PRD_000828 O16  O16  O 0 1 N Y N 9.212  7.374  27.588 19.058  -4.713 1.741  DCL 15 O    polymer 1 1 98  ? ? ? 
PRD_000828 H1   H1   H 0 1 N N N 30.658 -5.014 34.961 -15.085 -8.536 1.622  ACE 1  H1   polymer 1 1 99  ? ? ? 
PRD_000828 H2   H2   H 0 1 N N N 31.588 -5.495 33.501 -13.967 -7.151 1.612  ACE 1  H2   polymer 1 1 100 ? ? ? 
PRD_000828 H3   H3   H 0 1 N N N 31.871 -3.891 34.259 -15.472 -7.073 2.561  ACE 1  H3   polymer 1 1 101 ? ? ? 
PRD_000828 H4   H4   H 0 1 N N N 31.359 -3.988 31.621 -15.347 -4.949 0.905  AIB 2  H    polymer 1 1 102 ? ? ? 
PRD_000828 H5   H5   H 0 0 N N N 29.600 -2.776 28.846 -15.906 -6.601 -2.197 AIB 2  HB11 polymer 1 1 103 ? ? ? 
PRD_000828 H6   H6   H 0 0 N N N 31.170 -2.591 29.699 -16.351 -5.098 -3.041 AIB 2  HB12 polymer 1 1 104 ? ? ? 
PRD_000828 H7   H7   H 0 0 N N N 30.537 -4.231 29.326 -14.784 -5.219 -2.207 AIB 2  HB13 polymer 1 1 105 ? ? ? 
PRD_000828 H8   H8   H 0 0 N N N 28.383 -1.386 30.726 -18.406 -5.017 0.062  AIB 2  HB21 polymer 1 1 106 ? ? ? 
PRD_000828 H9   H9   H 0 0 N N N 28.574 -1.920 32.430 -18.466 -4.980 -1.717 AIB 2  HB22 polymer 1 1 107 ? ? ? 
PRD_000828 H10  H10  H 0 0 N N N 29.958 -1.172 31.562 -18.021 -6.483 -0.872 AIB 2  HB23 polymer 1 1 108 ? ? ? 
PRD_000828 H11  H11  H 0 1 N N N 29.321 -5.803 31.117 -16.541 -3.312 1.136  ASN 3  H    polymer 1 1 109 ? ? ? 
PRD_000828 H12  H12  H 0 1 N N N 26.868 -6.186 29.684 -16.682 -0.914 -0.506 ASN 3  HA   polymer 1 1 110 ? ? ? 
PRD_000828 H13  H13  H 0 1 N N N 27.910 -8.163 31.813 -16.314 -1.320 2.496  ASN 3  HB2  polymer 1 1 111 ? ? ? 
PRD_000828 H14  H14  H 0 1 N N N 26.756 -8.505 30.480 -16.539 0.259  1.705  ASN 3  HB3  polymer 1 1 112 ? ? ? 
PRD_000828 H15  H15  H 0 0 N N N 29.272 -9.141 28.207 -18.517 -0.327 3.538  ASN 3  HD21 polymer 1 1 113 ? ? ? 
PRD_000828 H16  H16  H 0 0 N N N 27.580 -9.210 28.570 -19.927 -0.822 2.769  ASN 3  HD22 polymer 1 1 114 ? ? ? 
PRD_000828 H17  H17  H 0 1 N N N 27.398 -5.095 32.911 -14.913 0.927  0.355  LEU 4  H    polymer 1 1 115 ? ? ? 
PRD_000828 H18  H18  H 0 1 N N N 24.746 -5.961 33.752 -12.289 -0.284 0.777  LEU 4  HA   polymer 1 1 116 ? ? ? 
PRD_000828 H19  H19  H 0 1 N N N 26.824 -4.407 35.260 -12.997 1.219  -1.782 LEU 4  HB2  polymer 1 1 117 ? ? ? 
PRD_000828 H20  H20  H 0 1 N N N 25.313 -5.140 35.896 -11.340 0.811  -1.275 LEU 4  HB3  polymer 1 1 118 ? ? ? 
PRD_000828 H21  H21  H 0 1 N N N 27.717 -6.610 34.767 -13.573 -1.225 -1.696 LEU 4  HG   polymer 1 1 119 ? ? ? 
PRD_000828 H22  H22  H 0 0 N N N 27.953 -7.464 37.055 -11.183 -0.500 -3.451 LEU 4  HD11 polymer 1 1 120 ? ? ? 
PRD_000828 H23  H23  H 0 0 N N N 28.107 -5.676 36.986 -12.324 -1.833 -3.750 LEU 4  HD12 polymer 1 1 121 ? ? ? 
PRD_000828 H24  H24  H 0 0 N N N 26.586 -6.424 37.580 -12.888 -0.146 -3.821 LEU 4  HD13 polymer 1 1 122 ? ? ? 
PRD_000828 H25  H25  H 0 0 N N N 26.592 -8.657 35.538 -10.567 -1.520 -1.255 LEU 4  HD21 polymer 1 1 123 ? ? ? 
PRD_000828 H26  H26  H 0 0 N N N 25.145 -7.692 35.988 -11.832 -1.893 -0.060 LEU 4  HD22 polymer 1 1 124 ? ? ? 
PRD_000828 H27  H27  H 0 0 N N N 25.642 -7.815 34.267 -11.708 -2.853 -1.554 LEU 4  HD23 polymer 1 1 125 ? ? ? 
PRD_000828 H28  H28  H 0 1 N N N 25.755 -3.519 31.886 -10.577 1.785  0.560  AIB 5  H    polymer 1 1 126 ? ? ? 
PRD_000828 H29  H29  H 0 0 N N N 24.380 -0.500 30.469 -12.802 4.527  0.690  AIB 5  HB11 polymer 1 1 127 ? ? ? 
PRD_000828 H30  H30  H 0 0 N N N 25.930 -1.392 30.640 -11.532 5.677  1.171  AIB 5  HB12 polymer 1 1 128 ? ? ? 
PRD_000828 H31  H31  H 0 0 N N N 24.465 -2.244 30.044 -11.334 4.696  -0.301 AIB 5  HB13 polymer 1 1 129 ? ? ? 
PRD_000828 H32  H32  H 0 0 N N N 24.461 0.163  32.904 -11.114 2.844  3.550  AIB 5  HB21 polymer 1 1 130 ? ? ? 
PRD_000828 H33  H33  H 0 0 N N N 24.620 -1.102 34.169 -11.403 4.596  3.420  AIB 5  HB22 polymer 1 1 131 ? ? ? 
PRD_000828 H34  H34  H 0 0 N N N 26.015 -0.715 33.106 -12.674 3.445  2.939  AIB 5  HB23 polymer 1 1 132 ? ? ? 
PRD_000828 H35  H35  H 0 1 N N N 20.363 -2.328 31.272 -7.128  4.217  2.998  PRO 6  HA   polymer 1 1 133 ? ? ? 
PRD_000828 H36  H36  H 0 1 N N N 20.378 -5.120 32.484 -5.855  1.744  3.095  PRO 6  HB2  polymer 1 1 134 ? ? ? 
PRD_000828 H37  H37  H 0 1 N N N 19.400 -4.464 31.128 -6.788  2.429  4.466  PRO 6  HB3  polymer 1 1 135 ? ? ? 
PRD_000828 H38  H38  H 0 1 N N N 21.550 -5.937 30.517 -7.731  0.442  2.323  PRO 6  HG2  polymer 1 1 136 ? ? ? 
PRD_000828 H39  H39  H 0 1 N N N 21.320 -4.387 29.639 -7.984  0.371  4.099  PRO 6  HG3  polymer 1 1 137 ? ? ? 
PRD_000828 H40  H40  H 0 1 N N N 23.443 -4.142 30.475 -9.568  2.183  4.065  PRO 6  HD2  polymer 1 1 138 ? ? ? 
PRD_000828 H41  H41  H 0 1 N N N 23.051 -5.026 31.988 -9.964  1.343  2.534  PRO 6  HD3  polymer 1 1 139 ? ? ? 
PRD_000828 H42  H42  H 0 1 N N N 21.986 -3.127 34.308 -4.762  3.488  1.949  ALA 7  H    polymer 1 1 140 ? ? ? 
PRD_000828 H43  H43  H 0 1 N N N 19.754 -3.044 36.022 -5.078  2.570  -0.805 ALA 7  HA   polymer 1 1 141 ? ? ? 
PRD_000828 H44  H44  H 0 1 N N N 21.359 -2.386 37.757 -4.111  5.393  -0.164 ALA 7  HB1  polymer 1 1 142 ? ? ? 
PRD_000828 H45  H45  H 0 1 N N N 21.966 -3.731 36.734 -4.097  4.631  -1.773 ALA 7  HB2  polymer 1 1 143 ? ? ? 
PRD_000828 H46  H46  H 0 1 N N N 22.587 -2.064 36.486 -5.645  4.978  -0.966 ALA 7  HB3  polymer 1 1 144 ? ? ? 
PRD_000828 H47  H47  H 0 1 N N N 21.363 -0.312 34.354 -2.640  2.932  -1.894 VAL 8  H    polymer 1 1 145 ? ? ? 
PRD_000828 H48  H48  H 0 1 N N N 19.819 1.500  36.068 -0.562  2.749  0.149  VAL 8  HA   polymer 1 1 146 ? ? ? 
PRD_000828 H49  H49  H 0 1 N N N 20.659 3.409  34.850 0.190   0.502  -0.610 VAL 8  HB   polymer 1 1 147 ? ? ? 
PRD_000828 H50  H50  H 0 0 N N N 22.938 3.217  35.740 -2.736  0.516  0.253  VAL 8  HG11 polymer 1 1 148 ? ? ? 
PRD_000828 H51  H51  H 0 0 N N N 21.717 2.543  36.872 -1.553  -0.785 0.525  VAL 8  HG12 polymer 1 1 149 ? ? ? 
PRD_000828 H52  H52  H 0 0 N N N 22.728 1.439  35.879 -1.360  0.780  1.351  VAL 8  HG13 polymer 1 1 150 ? ? ? 
PRD_000828 H53  H53  H 0 0 N N N 22.507 3.058  33.226 -0.794  0.595  -2.884 VAL 8  HG21 polymer 1 1 151 ? ? ? 
PRD_000828 H54  H54  H 0 0 N N N 22.287 1.282  33.373 -1.334  -0.860 -2.014 VAL 8  HG22 polymer 1 1 152 ? ? ? 
PRD_000828 H55  H55  H 0 0 N N N 20.977 2.295  32.678 -2.427  0.534  -2.181 VAL 8  HG23 polymer 1 1 153 ? ? ? 
PRD_000828 H56  H56  H 0 1 N N N 19.153 -0.211 33.326 1.646   2.048  -1.251 AIB 9  H    polymer 1 1 154 ? ? ? 
PRD_000828 H57  H57  H 0 0 N N N 16.568 -0.346 30.816 0.609   2.925  -4.527 AIB 9  HB11 polymer 1 1 155 ? ? ? 
PRD_000828 H58  H58  H 0 0 N N N 18.260 -0.863 31.124 2.276   3.089  -5.129 AIB 9  HB12 polymer 1 1 156 ? ? ? 
PRD_000828 H59  H59  H 0 0 N N N 16.987 -1.179 32.351 1.752   1.570  -4.364 AIB 9  HB13 polymer 1 1 157 ? ? ? 
PRD_000828 H60  H60  H 0 0 N N N 17.417 1.999  30.450 2.261   5.094  -1.993 AIB 9  HB21 polymer 1 1 158 ? ? ? 
PRD_000828 H61  H61  H 0 0 N N N 18.404 2.783  31.730 2.574   5.147  -3.744 AIB 9  HB22 polymer 1 1 159 ? ? ? 
PRD_000828 H62  H62  H 0 0 N N N 19.083 1.416  30.783 0.907   4.983  -3.142 AIB 9  HB23 polymer 1 1 160 ? ? ? 
PRD_000828 H63  H63  H 0 1 N N N 13.803 1.109  33.870 6.134   2.994  -1.616 PRO 10 HA   polymer 1 1 161 ? ? ? 
PRD_000828 H64  H64  H 0 1 N N N 14.863 1.439  36.714 6.030   1.807  0.900  PRO 10 HB2  polymer 1 1 162 ? ? ? 
PRD_000828 H65  H65  H 0 1 N N N 13.374 0.615  36.139 5.994   3.582  0.643  PRO 10 HB3  polymer 1 1 163 ? ? ? 
PRD_000828 H66  H66  H 0 1 N N N 15.534 -0.864 36.728 3.628   1.665  1.036  PRO 10 HG2  polymer 1 1 164 ? ? ? 
PRD_000828 H67  H67  H 0 1 N N N 14.599 -1.235 35.240 3.913   3.260  1.810  PRO 10 HG3  polymer 1 1 165 ? ? ? 
PRD_000828 H68  H68  H 0 1 N N N 16.684 -0.987 34.348 3.461   4.462  -0.227 PRO 10 HD2  polymer 1 1 166 ? ? ? 
PRD_000828 H69  H69  H 0 1 N N N 17.182 0.220  35.582 2.277   3.123  -0.340 PRO 10 HD3  polymer 1 1 167 ? ? ? 
PRD_000828 H70  H70  H 0 1 N N N 16.504 3.139  34.832 7.428   0.816  -0.716 AIB 11 H    polymer 1 1 168 ? ? ? 
PRD_000828 H71  H71  H 0 0 N N N 17.214 6.634  35.008 4.812   -1.581 -0.974 AIB 11 HB11 polymer 1 1 169 ? ? ? 
PRD_000828 H72  H72  H 0 0 N N N 17.662 5.079  35.788 5.927   -2.967 -0.906 AIB 11 HB12 polymer 1 1 170 ? ? ? 
PRD_000828 H73  H73  H 0 0 N N N 17.647 5.215  33.997 5.935   -1.754 0.396  AIB 11 HB13 polymer 1 1 171 ? ? ? 
PRD_000828 H74  H74  H 0 0 N N N 14.972 6.658  36.207 7.431   -0.740 -3.482 AIB 11 HB21 polymer 1 1 172 ? ? ? 
PRD_000828 H75  H75  H 0 0 N N N 13.886 5.233  36.083 6.800   -2.375 -3.171 AIB 11 HB22 polymer 1 1 173 ? ? ? 
PRD_000828 H76  H76  H 0 0 N N N 15.405 5.125  37.035 5.686   -0.989 -3.239 AIB 11 HB23 polymer 1 1 174 ? ? ? 
PRD_000828 H77  H77  H 0 1 N N N 15.358 4.106  32.540 9.152   0.184  -1.486 LEU 12 H    polymer 1 1 175 ? ? ? 
PRD_000828 H78  H78  H 0 1 N N N 14.614 6.629  31.284 10.544  -1.814 0.126  LEU 12 HA   polymer 1 1 176 ? ? ? 
PRD_000828 H79  H79  H 0 1 N N N 14.755 3.807  30.162 11.282  -1.267 -2.784 LEU 12 HB2  polymer 1 1 177 ? ? ? 
PRD_000828 H80  H80  H 0 1 N N N 14.533 5.322  29.222 12.311  -2.149 -1.629 LEU 12 HB3  polymer 1 1 178 ? ? ? 
PRD_000828 H81  H81  H 0 1 N N N 16.964 4.511  30.845 9.457   -2.942 -2.363 LEU 12 HG   polymer 1 1 179 ? ? ? 
PRD_000828 H82  H82  H 0 0 N N N 18.120 4.455  28.686 12.136  -4.112 -3.241 LEU 12 HD11 polymer 1 1 180 ? ? ? 
PRD_000828 H83  H83  H 0 0 N N N 16.781 3.261  28.789 10.534  -4.785 -3.625 LEU 12 HD12 polymer 1 1 181 ? ? ? 
PRD_000828 H84  H84  H 0 0 N N N 16.561 4.780  27.856 11.013  -3.199 -4.277 LEU 12 HD13 polymer 1 1 182 ? ? ? 
PRD_000828 H85  H85  H 0 0 N N N 18.048 6.518  29.915 10.195  -3.638 -0.100 LEU 12 HD21 polymer 1 1 183 ? ? ? 
PRD_000828 H86  H86  H 0 0 N N N 16.480 7.015  29.192 10.057  -5.041 -1.186 LEU 12 HD22 polymer 1 1 184 ? ? ? 
PRD_000828 H87  H87  H 0 0 N N N 16.653 6.912  30.977 11.659  -4.368 -0.802 LEU 12 HD23 polymer 1 1 185 ? ? ? 
PRD_000828 H88  H88  H 0 1 N N N 12.842 4.378  32.993 13.115  -1.005 0.086  AIB 13 H    polymer 1 1 186 ? ? ? 
PRD_000828 H89  H89  H 0 0 N N N 9.369  3.825  33.793 12.786  2.256  -1.234 AIB 13 HB11 polymer 1 1 187 ? ? ? 
PRD_000828 H90  H90  H 0 0 N N N 10.975 3.033  33.928 14.357  2.793  -0.593 AIB 13 HB12 polymer 1 1 188 ? ? ? 
PRD_000828 H91  H91  H 0 0 N N N 10.751 4.715  34.517 14.265  1.345  -1.625 AIB 13 HB13 polymer 1 1 189 ? ? ? 
PRD_000828 H92  H92  H 0 0 N N N 9.489  3.250  31.026 12.679  1.244  2.347  AIB 13 HB21 polymer 1 1 190 ? ? ? 
PRD_000828 H93  H93  H 0 0 N N N 10.856 4.000  30.134 13.432  2.734  1.727  AIB 13 HB22 polymer 1 1 191 ? ? ? 
PRD_000828 H94  H94  H 0 0 N N N 11.148 2.582  31.197 11.860  2.196  1.086  AIB 13 HB23 polymer 1 1 192 ? ? ? 
PRD_000828 H95  H95  H 0 1 N N N 8.502  7.968  32.547 16.662  -0.028 3.033  PRO 14 HA   polymer 1 1 193 ? ? ? 
PRD_000828 H96  H96  H 0 1 N N N 10.704 9.970  32.663 16.476  -2.767 3.491  PRO 14 HB2  polymer 1 1 194 ? ? ? 
PRD_000828 H97  H97  H 0 1 N N N 9.328  9.720  33.790 15.654  -1.538 4.507  PRO 14 HB3  polymer 1 1 195 ? ? ? 
PRD_000828 H98  H98  H 0 1 N N N 11.909 9.147  34.385 14.509  -3.135 2.146  PRO 14 HG2  polymer 1 1 196 ? ? ? 
PRD_000828 H99  H99  H 0 1 N N N 10.495 8.309  35.108 13.765  -2.826 3.751  PRO 14 HG3  polymer 1 1 197 ? ? ? 
PRD_000828 H100 H100 H 0 1 N N N 11.511 6.508  34.288 13.352  -0.508 3.244  PRO 14 HD2  polymer 1 1 198 ? ? ? 
PRD_000828 H101 H101 H 0 1 N N N 12.392 7.445  33.034 13.048  -1.274 1.655  PRO 14 HD3  polymer 1 1 199 ? ? ? 
PRD_000828 H102 H102 H 0 1 N N N 11.069 7.398  30.412 18.555  -1.920 2.775  DCL 15 H    polymer 1 1 200 ? ? ? 
PRD_000828 H103 H103 H 0 1 N N N 10.259 9.544  28.517 19.118  -1.905 -0.090 DCL 15 HA   polymer 1 1 201 ? ? ? 
PRD_000828 H104 H104 H 0 1 N N N 10.846 7.832  26.805 17.782  -4.000 0.281  DCL 15 HC1  polymer 1 1 202 ? ? ? 
PRD_000828 H105 H105 H 0 1 N N N 10.835 6.631  28.141 19.449  -4.325 -0.250 DCL 15 HC2  polymer 1 1 203 ? ? ? 
PRD_000828 H106 H106 H 0 1 N N N 12.888 8.054  28.905 20.715  -2.923 2.302  DCL 15 HB1  polymer 1 1 204 ? ? ? 
PRD_000828 H107 H107 H 0 1 N N N 12.519 9.100  27.492 21.311  -2.877 0.625  DCL 15 HB2  polymer 1 1 205 ? ? ? 
PRD_000828 H108 H108 H 0 1 N N N 12.343 11.058 29.052 20.328  -0.445 2.184  DCL 15 HG   polymer 1 1 206 ? ? ? 
PRD_000828 H109 H109 H 0 0 N N N 13.284 10.780 31.314 22.690  0.172  2.364  DCL 15 HD11 polymer 1 1 207 ? ? ? 
PRD_000828 H110 H110 H 0 0 N N N 11.827 9.751  31.102 22.453  -1.440 3.080  DCL 15 HD12 polymer 1 1 208 ? ? ? 
PRD_000828 H111 H111 H 0 0 N N N 13.465 9.016  31.028 23.171  -1.284 1.459  DCL 15 HD13 polymer 1 1 209 ? ? ? 
PRD_000828 H112 H112 H 0 0 N N N 14.776 11.247 29.565 20.065  -0.292 -0.277 DCL 15 HD21 polymer 1 1 210 ? ? ? 
PRD_000828 H113 H113 H 0 0 N N N 14.982 9.480  29.315 21.345  0.803  0.298  DCL 15 HD22 polymer 1 1 211 ? ? ? 
PRD_000828 H114 H114 H 0 0 N N N 14.549 10.538 27.930 21.776  -0.735 -0.488 DCL 15 HD23 polymer 1 1 212 ? ? ? 
PRD_000828 H115 H115 H 0 1 N Y N 9.107  6.672  26.957 18.844  -5.651 1.642  DCL 15 HO   polymer 1 1 213 ? ? ? 
# 
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_000828 C1  O1   DOUB N N 1   
PRD_000828 C1  C2   SING N N 2   
PRD_000828 C2  H1   SING N N 3   
PRD_000828 C2  H2   SING N N 4   
PRD_000828 C2  H3   SING N N 5   
PRD_000828 N1  C3   SING N N 6   
PRD_000828 N1  H4   SING N N 7   
PRD_000828 C3  C4   SING N N 8   
PRD_000828 C3  C5   SING N N 9   
PRD_000828 C3  C6   SING N N 10  
PRD_000828 C4  O2   DOUB N N 11  
PRD_000828 C5  H5   SING N N 12  
PRD_000828 C5  H6   SING N N 13  
PRD_000828 C5  H7   SING N N 14  
PRD_000828 C6  H8   SING N N 15  
PRD_000828 C6  H9   SING N N 16  
PRD_000828 C6  H10  SING N N 17  
PRD_000828 N2  C7   SING N N 18  
PRD_000828 N2  H11  SING N N 19  
PRD_000828 C7  C8   SING N N 20  
PRD_000828 C7  C9   SING N N 21  
PRD_000828 C7  H12  SING N N 22  
PRD_000828 C8  O3   DOUB N N 23  
PRD_000828 C9  C10  SING N N 24  
PRD_000828 C9  H13  SING N N 25  
PRD_000828 C9  H14  SING N N 26  
PRD_000828 C10 O4   DOUB N N 27  
PRD_000828 C10 N3   SING N N 28  
PRD_000828 N3  H15  SING N N 29  
PRD_000828 N3  H16  SING N N 30  
PRD_000828 N4  C11  SING N N 31  
PRD_000828 N4  H17  SING N N 32  
PRD_000828 C11 C12  SING N N 33  
PRD_000828 C11 C13  SING N N 34  
PRD_000828 C11 H18  SING N N 35  
PRD_000828 C12 O5   DOUB N N 36  
PRD_000828 C13 C14  SING N N 37  
PRD_000828 C13 H19  SING N N 38  
PRD_000828 C13 H20  SING N N 39  
PRD_000828 C14 C15  SING N N 40  
PRD_000828 C14 C16  SING N N 41  
PRD_000828 C14 H21  SING N N 42  
PRD_000828 C15 H22  SING N N 43  
PRD_000828 C15 H23  SING N N 44  
PRD_000828 C15 H24  SING N N 45  
PRD_000828 C16 H25  SING N N 46  
PRD_000828 C16 H26  SING N N 47  
PRD_000828 C16 H27  SING N N 48  
PRD_000828 N5  C17  SING N N 49  
PRD_000828 N5  H28  SING N N 50  
PRD_000828 C17 C18  SING N N 51  
PRD_000828 C17 C19  SING N N 52  
PRD_000828 C17 C20  SING N N 53  
PRD_000828 C18 O6   DOUB N N 54  
PRD_000828 C19 H29  SING N N 55  
PRD_000828 C19 H30  SING N N 56  
PRD_000828 C19 H31  SING N N 57  
PRD_000828 C20 H32  SING N N 58  
PRD_000828 C20 H33  SING N N 59  
PRD_000828 C20 H34  SING N N 60  
PRD_000828 N6  C21  SING N N 61  
PRD_000828 N6  C25  SING N N 62  
PRD_000828 C21 C22  SING N N 63  
PRD_000828 C21 C23  SING N N 64  
PRD_000828 C21 H35  SING N N 65  
PRD_000828 C22 O7   DOUB N N 66  
PRD_000828 C23 C24  SING N N 67  
PRD_000828 C23 H36  SING N N 68  
PRD_000828 C23 H37  SING N N 69  
PRD_000828 C24 C25  SING N N 70  
PRD_000828 C24 H38  SING N N 71  
PRD_000828 C24 H39  SING N N 72  
PRD_000828 C25 H40  SING N N 73  
PRD_000828 C25 H41  SING N N 74  
PRD_000828 N7  C26  SING N N 75  
PRD_000828 N7  H42  SING N N 76  
PRD_000828 C26 C27  SING N N 77  
PRD_000828 C26 C28  SING N N 78  
PRD_000828 C26 H43  SING N N 79  
PRD_000828 C27 O8   DOUB N N 80  
PRD_000828 C28 H44  SING N N 81  
PRD_000828 C28 H45  SING N N 82  
PRD_000828 C28 H46  SING N N 83  
PRD_000828 N8  C29  SING N N 84  
PRD_000828 N8  H47  SING N N 85  
PRD_000828 C29 C30  SING N N 86  
PRD_000828 C29 C31  SING N N 87  
PRD_000828 C29 H48  SING N N 88  
PRD_000828 C30 O9   DOUB N N 89  
PRD_000828 C31 C32  SING N N 90  
PRD_000828 C31 C33  SING N N 91  
PRD_000828 C31 H49  SING N N 92  
PRD_000828 C32 H50  SING N N 93  
PRD_000828 C32 H51  SING N N 94  
PRD_000828 C32 H52  SING N N 95  
PRD_000828 C33 H53  SING N N 96  
PRD_000828 C33 H54  SING N N 97  
PRD_000828 C33 H55  SING N N 98  
PRD_000828 N9  C34  SING N N 99  
PRD_000828 N9  H56  SING N N 100 
PRD_000828 C34 C35  SING N N 101 
PRD_000828 C34 C36  SING N N 102 
PRD_000828 C34 C37  SING N N 103 
PRD_000828 C35 O10  DOUB N N 104 
PRD_000828 C36 H57  SING N N 105 
PRD_000828 C36 H58  SING N N 106 
PRD_000828 C36 H59  SING N N 107 
PRD_000828 C37 H60  SING N N 108 
PRD_000828 C37 H61  SING N N 109 
PRD_000828 C37 H62  SING N N 110 
PRD_000828 N10 C38  SING N N 111 
PRD_000828 N10 C42  SING N N 112 
PRD_000828 C38 C39  SING N N 113 
PRD_000828 C38 C40  SING N N 114 
PRD_000828 C38 H63  SING N N 115 
PRD_000828 C39 O11  DOUB N N 116 
PRD_000828 C40 C41  SING N N 117 
PRD_000828 C40 H64  SING N N 118 
PRD_000828 C40 H65  SING N N 119 
PRD_000828 C41 C42  SING N N 120 
PRD_000828 C41 H66  SING N N 121 
PRD_000828 C41 H67  SING N N 122 
PRD_000828 C42 H68  SING N N 123 
PRD_000828 C42 H69  SING N N 124 
PRD_000828 N11 C43  SING N N 125 
PRD_000828 N11 H70  SING N N 126 
PRD_000828 C43 C44  SING N N 127 
PRD_000828 C43 C45  SING N N 128 
PRD_000828 C43 C46  SING N N 129 
PRD_000828 C44 O12  DOUB N N 130 
PRD_000828 C45 H71  SING N N 131 
PRD_000828 C45 H72  SING N N 132 
PRD_000828 C45 H73  SING N N 133 
PRD_000828 C46 H74  SING N N 134 
PRD_000828 C46 H75  SING N N 135 
PRD_000828 C46 H76  SING N N 136 
PRD_000828 N12 C47  SING N N 137 
PRD_000828 N12 H77  SING N N 138 
PRD_000828 C47 C48  SING N N 139 
PRD_000828 C47 C49  SING N N 140 
PRD_000828 C47 H78  SING N N 141 
PRD_000828 C48 O13  DOUB N N 142 
PRD_000828 C49 C50  SING N N 143 
PRD_000828 C49 H79  SING N N 144 
PRD_000828 C49 H80  SING N N 145 
PRD_000828 C50 C51  SING N N 146 
PRD_000828 C50 C52  SING N N 147 
PRD_000828 C50 H81  SING N N 148 
PRD_000828 C51 H82  SING N N 149 
PRD_000828 C51 H83  SING N N 150 
PRD_000828 C51 H84  SING N N 151 
PRD_000828 C52 H85  SING N N 152 
PRD_000828 C52 H86  SING N N 153 
PRD_000828 C52 H87  SING N N 154 
PRD_000828 N13 C53  SING N N 155 
PRD_000828 N13 H88  SING N N 156 
PRD_000828 C53 C54  SING N N 157 
PRD_000828 C53 C55  SING N N 158 
PRD_000828 C53 C56  SING N N 159 
PRD_000828 C54 O14  DOUB N N 160 
PRD_000828 C55 H89  SING N N 161 
PRD_000828 C55 H90  SING N N 162 
PRD_000828 C55 H91  SING N N 163 
PRD_000828 C56 H92  SING N N 164 
PRD_000828 C56 H93  SING N N 165 
PRD_000828 C56 H94  SING N N 166 
PRD_000828 N14 C57  SING N N 167 
PRD_000828 N14 C61  SING N N 168 
PRD_000828 C57 C58  SING N N 169 
PRD_000828 C57 C59  SING N N 170 
PRD_000828 C57 H95  SING N N 171 
PRD_000828 C58 O15  DOUB N N 172 
PRD_000828 C59 C60  SING N N 173 
PRD_000828 C59 H96  SING N N 174 
PRD_000828 C59 H97  SING N N 175 
PRD_000828 C60 C61  SING N N 176 
PRD_000828 C60 H98  SING N N 177 
PRD_000828 C60 H99  SING N N 178 
PRD_000828 C61 H100 SING N N 179 
PRD_000828 C61 H101 SING N N 180 
PRD_000828 N15 C62  SING N N 181 
PRD_000828 N15 H102 SING N N 182 
PRD_000828 C62 C63  SING N N 183 
PRD_000828 C62 C64  SING N N 184 
PRD_000828 C62 H103 SING N N 185 
PRD_000828 C63 O16  SING N N 186 
PRD_000828 C63 H104 SING N N 187 
PRD_000828 C63 H105 SING N N 188 
PRD_000828 C64 C65  SING N N 189 
PRD_000828 C64 H106 SING N N 190 
PRD_000828 C64 H107 SING N N 191 
PRD_000828 C65 C66  SING N N 192 
PRD_000828 C65 C67  SING N N 193 
PRD_000828 C65 H108 SING N N 194 
PRD_000828 C66 H109 SING N N 195 
PRD_000828 C66 H110 SING N N 196 
PRD_000828 C66 H111 SING N N 197 
PRD_000828 C67 H112 SING N N 198 
PRD_000828 C67 H113 SING N N 199 
PRD_000828 C67 H114 SING N N 200 
PRD_000828 O16 H115 SING N N 201 
PRD_000828 C1  N1   SING N N 202 
PRD_000828 C4  N2   SING N N 203 
PRD_000828 C8  N4   SING N N 204 
PRD_000828 C12 N5   SING N N 205 
PRD_000828 C18 N6   SING N N 206 
PRD_000828 C22 N7   SING N N 207 
PRD_000828 C27 N8   SING N N 208 
PRD_000828 C30 N9   SING N N 209 
PRD_000828 C35 N10  SING N N 210 
PRD_000828 C39 N11  SING N N 211 
PRD_000828 C44 N12  SING N N 212 
PRD_000828 C48 N13  SING N N 213 
PRD_000828 C54 N14  SING N N 214 
PRD_000828 C58 N15  SING N N 215 
# 
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_000828 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(CC(C)C)CO)CCC1)(C)C)CC(C)C)(C)C)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)(C)C)CC(=O)N)CC(C)C)(C)C)CCC2)C)C(C)C)(C)C)CCC3"                                                                                                                                                                                                                                                                                                                       
PRD_000828 InChI            InChI                1.03  "InChI=1S/C67H115N15O16/c1-35(2)30-41(34-83)70-55(91)46-25-22-28-81(46)61(97)66(17,18)77-53(89)43(32-37(5)6)72-59(95)64(13,14)78-56(92)47-26-23-29-82(47)62(98)67(19,20)79-57(93)49(38(7)8)74-50(86)39(9)69-54(90)45-24-21-27-80(45)60(96)65(15,16)76-52(88)42(31-36(3)4)71-51(87)44(33-48(68)85)73-58(94)63(11,12)75-40(10)84/h35-39,41-47,49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,90)(H,70,91)(H,71,87)(H,72,95)(H,73,94)(H,74,86)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,93)/t39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1" 
PRD_000828 InChIKey         InChI                1.03  GPFKGNQFPJMSNY-KGPANAICSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000828 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C"                                                                                                                                                                                                                                                                                    
PRD_000828 SMILES           CACTVS               3.370 "CC(C)C[CH](CO)NC(=O)[CH]1CCCN1C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)[CH]2CCCN2C(=O)C(C)(C)NC(=O)[CH](NC(=O)[CH](C)NC(=O)[CH]3CCCN3C(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C"                                                                                                                                                                                                                                                                                                  
PRD_000828 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)C(C)(C)NC(=O)C"                                                                                                                                                                                                                                                                                    
PRD_000828 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(CO)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C"                                                                                                                                                                                                                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000828 "SYSTEMATIC NAME" ACDLabs              12.01 "There are more than 8 acyclic senior suffix groups!"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_000828 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(2-acetamido-2-methyl-propanoyl)amino]-N-[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-1-[[(2S)-3-methyl-1-[[2-methyl-1-[(2S)-2-[[2-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]butanediamide" 
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