data_PRDCC_000927
# 
_chem_comp.id                                    PRD_000927 
_chem_comp.name                                  "bicyclic peptide UK18-D-Aba inhibitor of uPA" 
_chem_comp.formula                               "C79 H126 N27 O24 S3" 
_chem_comp.formula_weight                        1934.207 
_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_000927 N1   N1   N 0 1 N N N -44.921 114.255 -25.080 4.671   7.382   -1.889 ALA 1  N    polymer     1 1 1   ? ? ? 
PRD_000927 C1   C1   C 0 1 N N S -45.790 114.524 -23.892 4.222   6.187   -1.161 ALA 1  CA   polymer     1 1 2   ? ? ? 
PRD_000927 C2   C2   C 0 1 N N N -45.007 114.413 -22.569 4.812   6.193   0.226  ALA 1  C    polymer     1 1 3   ? ? ? 
PRD_000927 O1   O1   O 0 1 N N N -43.936 113.804 -22.521 5.535   7.103   0.573  ALA 1  O    polymer     1 1 4   ? ? ? 
PRD_000927 C3   C3   C 0 1 N N N -47.003 113.589 -23.899 4.683   4.933   -1.906 ALA 1  CB   polymer     1 1 5   ? ? ? 
PRD_000927 N2   N2   N 0 1 N N N -45.550 115.013 -21.506 4.536   5.187   1.079  CYS 2  N    polymer     1 1 6   ? ? ? 
PRD_000927 C4   C4   C 0 1 N N R -44.893 115.045 -20.183 5.108   5.193   2.426  CYS 2  CA   polymer     1 1 7   ? ? ? 
PRD_000927 C5   C5   C 0 1 N N N -45.950 114.966 -19.039 6.489   4.591   2.401  CYS 2  C    polymer     1 1 8   ? ? ? 
PRD_000927 O2   O2   O 0 1 N N N -46.915 115.751 -19.020 7.345   5.036   3.141  CYS 2  O    polymer     1 1 9   ? ? ? 
PRD_000927 C6   C6   C 0 1 N N N -43.915 116.259 -20.127 4.213   4.387   3.371  CYS 2  CB   polymer     1 1 10  ? ? ? 
PRD_000927 S1   S1   S 0 1 N N N -44.221 117.860 -19.275 2.644   3.999   2.550  CYS 2  SG   polymer     1 1 11  ? ? ? 
PRD_000927 N3   N3   N 0 1 N N N -45.776 114.005 -18.113 6.782   3.570   1.576  SER 3  N    polymer     1 1 12  ? ? ? 
PRD_000927 C7   C7   C 0 1 N N S -46.849 113.606 -17.159 8.104   2.940   1.628  SER 3  CA   polymer     1 1 13  ? ? ? 
PRD_000927 C8   C8   C 0 1 N N N -46.632 113.980 -15.666 8.462   2.394   0.270  SER 3  C    polymer     1 1 14  ? ? ? 
PRD_000927 O3   O3   O 0 1 N N N -45.835 114.854 -15.336 7.765   2.658   -0.689 SER 3  O    polymer     1 1 15  ? ? ? 
PRD_000927 C9   C9   C 0 1 N N N -47.174 112.097 -17.331 8.073   1.798   2.648  SER 3  CB   polymer     1 1 16  ? ? ? 
PRD_000927 O4   O4   O 0 1 N N N -46.126 111.251 -16.906 7.851   2.332   3.954  SER 3  OG   polymer     1 1 17  ? ? ? 
PRD_000927 N4   N4   N 0 1 N N N -47.417 113.363 -14.788 9.557   1.625   0.110  ARG 4  N    polymer     1 1 18  ? ? ? 
PRD_000927 C10  C10  C 0 1 N N S -47.299 113.512 -13.326 9.843   1.001   -1.184 ARG 4  CA   polymer     1 1 19  ? ? ? 
PRD_000927 C11  C11  C 0 1 N N N -46.266 112.543 -12.736 9.820   -0.503  -1.028 ARG 4  C    polymer     1 1 20  ? ? ? 
PRD_000927 O5   O5   O 0 1 N N N -45.998 112.582 -11.549 10.325  -0.997  -0.045 ARG 4  O    polymer     1 1 21  ? ? ? 
PRD_000927 C12  C12  C 0 1 N N N -48.661 113.222 -12.664 11.231  1.433   -1.663 ARG 4  CB   polymer     1 1 22  ? ? ? 
PRD_000927 C13  C13  C 0 1 N N N -49.165 111.775 -12.837 11.231  2.939   -1.931 ARG 4  CG   polymer     1 1 23  ? ? ? 
PRD_000927 C14  C14  C 0 1 N N N -50.596 111.667 -13.399 12.619  3.372   -2.410 ARG 4  CD   polymer     1 1 24  ? ? ? 
PRD_000927 N5   N5   N 0 1 N N N -50.812 110.457 -14.218 12.619  4.814   -2.667 ARG 4  NE   polymer     1 1 25  ? ? ? 
PRD_000927 C15  C15  C 0 1 N N N -50.695 110.375 -15.555 13.759  5.430   -3.106 ARG 4  CZ   polymer     1 1 26  ? ? ? 
PRD_000927 N6   N6   N 0 1 N N N -50.362 111.424 -16.314 14.868  4.719   -3.301 ARG 4  NH1  polymer     1 1 27  ? ? ? 
PRD_000927 N7   N7   N 1 1 N N N -50.925 109.213 -16.152 13.759  6.741   -3.340 ARG 4  NH2  polymer     1 1 28  ? ? ? 
PRD_000927 N8   N8   N 0 1 N N N -45.729 111.656 -13.574 9.235   -1.254  -1.978 TYR 5  N    polymer     1 1 29  ? ? ? 
PRD_000927 C16  C16  C 0 1 N N S -44.691 110.709 -13.187 9.178   -2.711  -1.917 TYR 5  CA   polymer     1 1 30  ? ? ? 
PRD_000927 C17  C17  C 0 1 N N N -43.320 111.266 -13.511 8.381   -3.155  -0.720 TYR 5  C    polymer     1 1 31  ? ? ? 
PRD_000927 O6   O6   O 0 1 N N N -42.330 110.570 -13.343 8.686   -2.782  0.391  TYR 5  O    polymer     1 1 32  ? ? ? 
PRD_000927 C18  C18  C 0 1 N N N -44.880 109.371 -13.938 10.585  -3.304  -1.860 TYR 5  CB   polymer     1 1 33  ? ? ? 
PRD_000927 C19  C19  C 0 1 Y N N -46.161 108.682 -13.534 11.311  -3.001  -3.146 TYR 5  CG   polymer     1 1 34  ? ? ? 
PRD_000927 C20  C20  C 0 1 Y N N -46.248 108.050 -12.311 12.054  -1.840  -3.262 TYR 5  CD1  polymer     1 1 35  ? ? ? 
PRD_000927 C21  C21  C 0 1 Y N N -47.280 108.682 -14.353 11.236  -3.886  -4.206 TYR 5  CD2  polymer     1 1 36  ? ? ? 
PRD_000927 C22  C22  C 0 1 Y N N -47.394 107.441 -11.895 12.719  -1.560  -4.440 TYR 5  CE1  polymer     1 1 37  ? ? ? 
PRD_000927 C23  C23  C 0 1 Y N N -48.445 108.057 -13.934 11.900  -3.610  -5.385 TYR 5  CE2  polymer     1 1 38  ? ? ? 
PRD_000927 C24  C24  C 0 1 Y N N -48.476 107.446 -12.691 12.642  -2.444  -5.506 TYR 5  CZ   polymer     1 1 39  ? ? ? 
PRD_000927 O7   O7   O 0 1 N N N -49.569 106.803 -12.197 13.295  -2.170  -6.666 TYR 5  OH   polymer     1 1 40  ? ? ? 
PRD_000927 N9   N9   N 0 1 N N N -43.274 112.510 -13.972 7.322   -3.978  -0.887 GLU 6  N    polymer     1 1 41  ? ? ? 
PRD_000927 C25  C25  C 0 1 N N S -42.050 113.049 -14.486 6.505   -4.355  0.273  GLU 6  CA   polymer     1 1 42  ? ? ? 
PRD_000927 C26  C26  C 0 1 N N N -41.196 113.591 -13.333 5.881   -5.704  0.036  GLU 6  C    polymer     1 1 43  ? ? ? 
PRD_000927 O8   O8   O 0 1 N N N -41.673 114.279 -12.459 6.272   -6.384  -0.894 GLU 6  O    polymer     1 1 44  ? ? ? 
PRD_000927 C27  C27  C 0 1 N N N -42.298 114.158 -15.488 5.410   -3.306  0.477  GLU 6  CB   polymer     1 1 45  ? ? ? 
PRD_000927 C28  C28  C 0 1 N N N -41.006 114.897 -15.795 6.050   -1.966  0.845  GLU 6  CG   polymer     1 1 46  ? ? ? 
PRD_000927 C29  C29  C 0 1 N N N -40.895 115.354 -17.220 4.971   -0.933  1.045  GLU 6  CD   polymer     1 1 47  ? ? ? 
PRD_000927 O9   O9   O 0 1 N N N -41.588 116.325 -17.570 3.810   -1.238  0.908  GLU 6  OE1  polymer     1 1 48  ? ? ? 
PRD_000927 O10  O10  O 0 1 N N N -40.090 114.755 -17.971 5.300   0.325   1.377  GLU 6  OE2  polymer     1 1 49  ? ? ? 
PRD_000927 N10  N10  N 0 1 N N N -39.921 113.270 -13.388 4.901   -6.178  0.833  VAL 7  N    polymer     1 1 50  ? ? ? 
PRD_000927 C30  C30  C 0 1 N N S -38.938 113.770 -12.444 4.279   -7.466  0.516  VAL 7  CA   polymer     1 1 51  ? ? ? 
PRD_000927 C31  C31  C 0 1 N N N -38.668 115.269 -12.649 2.783   -7.340  0.452  VAL 7  C    polymer     1 1 52  ? ? ? 
PRD_000927 O11  O11  O 0 1 N N N -38.358 115.692 -13.762 2.230   -7.374  -0.630 VAL 7  O    polymer     1 1 53  ? ? ? 
PRD_000927 C32  C32  C 0 1 N N N -37.614 112.965 -12.632 4.672   -8.499  1.571  VAL 7  CB   polymer     1 1 54  ? ? ? 
PRD_000927 C33  C33  C 0 1 N N N -36.559 113.438 -11.663 4.021   -9.843  1.237  VAL 7  CG1  polymer     1 1 55  ? ? ? 
PRD_000927 C34  C34  C 0 1 N N N -37.873 111.463 -12.461 6.194   -8.660  1.587  VAL 7  CG2  polymer     1 1 56  ? ? ? 
PRD_000927 N11  N11  N 0 1 N N N -38.725 116.054 -11.561 2.040   -7.184  1.564  ASP 8  N    polymer     1 1 57  ? ? ? 
PRD_000927 C35  C35  C 0 1 N N S -38.271 117.479 -11.574 0.578   -7.249  1.495  ASP 8  CA   polymer     1 1 58  ? ? ? 
PRD_000927 C36  C36  C 0 1 N N N -38.733 118.160 -12.898 -0.037  -6.089  2.236  ASP 8  C    polymer     1 1 59  ? ? ? 
PRD_000927 O12  O12  O 0 1 N N N -37.915 118.586 -13.723 0.232   -5.896  3.399  ASP 8  O    polymer     1 1 60  ? ? ? 
PRD_000927 C37  C37  C 0 1 N N N -36.738 117.517 -11.418 0.096   -8.559  2.123  ASP 8  CB   polymer     1 1 61  ? ? ? 
PRD_000927 C38  C38  C 0 1 N N N -36.153 118.909 -11.410 0.587   -9.721  1.298  ASP 8  CG   polymer     1 1 62  ? ? ? 
PRD_000927 O13  O13  O 0 1 N N N -36.884 119.851 -11.154 1.253   -9.522  0.310  ASP 8  OD1  polymer     1 1 63  ? ? ? 
PRD_000927 O14  O14  O 0 1 N N N -34.921 119.080 -11.626 0.283   -10.977 1.661  ASP 8  OD2  polymer     1 1 64  ? ? ? 
PRD_000927 N12  N12  N 0 1 N N N -40.053 118.227 -13.066 -0.890  -5.271  1.586  CYS 9  N    polymer     1 1 65  ? ? ? 
PRD_000927 C39  C39  C 0 1 N N R -40.673 118.606 -14.346 -1.613  -4.221  2.311  CYS 9  CA   polymer     1 1 66  ? ? ? 
PRD_000927 C40  C40  C 0 1 N N N -40.416 120.071 -14.710 -3.079  -4.562  2.341  CYS 9  C    polymer     1 1 67  ? ? ? 
PRD_000927 O15  O15  O 0 1 N N N -40.528 120.445 -15.860 -3.586  -4.883  3.393  CYS 9  O    polymer     1 1 68  ? ? ? 
PRD_000927 C41  C41  C 0 1 N N N -42.162 118.290 -14.319 -1.412  -2.886  1.592  CYS 9  CB   polymer     1 1 69  ? ? ? 
PRD_000927 S2   S2   S 0 1 N N N -43.097 119.421 -13.280 -1.302  -1.534  2.801  CYS 9  SG   polymer     1 1 70  ? ? ? 
PRD_000927 N13  N13  N 0 1 N N N -40.014 120.901 -13.755 -3.804  -4.518  1.208  ARG 10 N    polymer     1 1 71  ? ? ? 
PRD_000927 C42  C42  C 0 1 N N S -39.618 122.268 -14.059 -5.234  -4.877  1.219  ARG 10 CA   polymer     1 1 72  ? ? ? 
PRD_000927 C43  C43  C 0 1 N N N -38.150 122.517 -13.869 -5.689  -5.067  -0.194 ARG 10 C    polymer     1 1 73  ? ? ? 
PRD_000927 O16  O16  O 0 1 N N N -37.708 123.661 -13.669 -4.999  -5.845  -0.873 ARG 10 O    polymer     1 1 74  ? ? ? 
PRD_000927 C44  C44  C 0 1 N N N -40.427 123.225 -13.222 -6.008  -3.818  1.988  ARG 10 CB   polymer     1 1 75  ? ? ? 
PRD_000927 C45  C45  C 0 1 N N N -41.911 123.151 -13.506 -5.512  -3.775  3.435  ARG 10 CG   polymer     1 1 76  ? ? ? 
PRD_000927 C46  C46  C 0 1 N N N -42.650 124.143 -12.601 -6.404  -2.837  4.251  ARG 10 CD   polymer     1 1 77  ? ? ? 
PRD_000927 N14  N14  N 0 1 N N N -44.098 124.197 -12.874 -5.929  -2.795  5.636  ARG 10 NE   polymer     1 1 78  ? ? ? 
PRD_000927 C47  C47  C 0 1 N N N -44.660 124.793 -13.926 -6.575  -2.017  6.557  ARG 10 CZ   polymer     1 1 79  ? ? ? 
PRD_000927 N15  N15  N 0 1 N N N -45.967 124.717 -14.082 -7.636  -1.297  6.195  ARG 10 NH1  polymer     1 1 80  ? ? ? 
PRD_000927 N16  N16  N 1 1 N N N -43.931 125.410 -14.843 -6.144  -1.979  7.817  ARG 10 NH2  polymer     1 1 81  ? ? ? 
PRD_000927 N17  N17  N 0 1 N N N -37.356 121.451 -13.981 -6.719  -4.525  -0.833 GLY 11 N    polymer     1 1 82  ? ? ? 
PRD_000927 C48  C48  C 0 1 N N N -35.918 121.576 -13.848 -7.695  -3.572  -0.335 GLY 11 CA   polymer     1 1 83  ? ? ? 
PRD_000927 C49  C49  C 0 1 N N N -35.280 122.036 -15.126 -8.540  -3.052  -1.473 GLY 11 C    polymer     1 1 84  ? ? ? 
PRD_000927 O17  O17  O 0 1 N N N -35.858 121.974 -16.200 -8.077  -3.008  -2.592 GLY 11 O    polymer     1 1 85  ? ? ? 
PRD_000927 N18  N18  N 0 1 N N N -34.076 122.557 -14.979 -9.799  -2.642  -1.242 ARG 12 N    polymer     1 1 86  ? ? ? 
PRD_000927 C50  C50  C 0 1 N N S -33.227 122.857 -16.120 -10.453 -1.711  -2.175 ARG 12 CA   polymer     1 1 87  ? ? ? 
PRD_000927 C51  C51  C 0 1 N N N -33.144 121.603 -16.936 -10.900 -0.513  -1.391 ARG 12 C    polymer     1 1 88  ? ? ? 
PRD_000927 O18  O18  O 0 1 N N N -33.001 120.513 -16.398 -10.831 -0.624  -0.160 ARG 12 O    polymer     1 1 89  ? ? ? 
PRD_000927 C52  C52  C 0 1 N N N -31.841 123.391 -15.695 -11.662 -2.401  -2.810 ARG 12 CB   polymer     1 1 90  ? ? ? 
PRD_000927 C53  C53  C 0 1 N N N -30.949 122.363 -15.108 -11.186 -3.574  -3.670 ARG 12 CG   polymer     1 1 91  ? ? ? 
PRD_000927 C54  C54  C 0 1 N N N -29.693 123.027 -14.613 -12.394 -4.265  -4.305 ARG 12 CD   polymer     1 1 92  ? ? ? 
PRD_000927 N19  N19  N 0 1 N N N -28.876 123.531 -15.705 -11.938 -5.387  -5.128 ARG 12 NE   polymer     1 1 93  ? ? ? 
PRD_000927 C55  C55  C 0 1 N N N -27.638 123.990 -15.551 -12.848 -6.158  -5.799 ARG 12 CZ   polymer     1 1 94  ? ? ? 
PRD_000927 N20  N20  N 0 1 N N N -27.088 123.991 -14.349 -14.149 -5.887  -5.703 ARG 12 NH1  polymer     1 1 95  ? ? ? 
PRD_000927 N21  N21  N 1 1 N N N -26.934 124.439 -16.609 -12.434 -7.179  -6.547 ARG 12 NH2  polymer     1 1 96  ? ? ? 
PRD_000927 N22  N22  N 0 1 N N N -33.306 121.771 -18.236 -11.363 0.640   -1.841 DBB 13 N    polymer     1 1 97  ? ? ? 
PRD_000927 C56  C56  C 0 1 N N R -33.270 120.685 -19.144 -11.030 1.422   -3.014 DBB 13 CA   polymer     1 1 98  ? ? ? 
PRD_000927 C57  C57  C 0 1 N N N -34.657 120.239 -19.443 -10.897 2.874   -2.602 DBB 13 C    polymer     1 1 99  ? ? ? 
PRD_000927 O19  O19  O 0 1 N N N -34.862 119.504 -20.385 -11.887 3.395   -2.108 DBB 13 O    polymer     1 1 100 ? ? ? 
PRD_000927 C58  C58  C 0 1 N N N -32.500 121.096 -20.431 -9.764  0.943   -3.707 DBB 13 CB   polymer     1 1 101 ? ? ? 
PRD_000927 C59  C59  C 0 1 N N N -33.432 121.907 -21.329 -9.566  1.727   -5.005 DBB 13 CG   polymer     1 1 102 ? ? ? 
PRD_000927 N23  N23  N 0 1 N N N -35.652 120.628 -18.647 -9.756  3.559   -2.725 SER 14 N    polymer     1 1 103 ? ? ? 
PRD_000927 C60  C60  C 0 1 N N S -36.980 120.077 -18.876 -9.661  5.011   -2.574 SER 14 CA   polymer     1 1 104 ? ? ? 
PRD_000927 C61  C61  C 0 1 N N N -37.623 120.756 -20.064 -9.626  5.389   -1.117 SER 14 C    polymer     1 1 105 ? ? ? 
PRD_000927 O20  O20  O 0 1 N N N -37.293 121.901 -20.382 -10.660 5.467   -0.487 SER 14 O    polymer     1 1 106 ? ? ? 
PRD_000927 C62  C62  C 0 1 N N N -37.882 120.172 -17.656 -10.805 5.723   -3.286 SER 14 CB   polymer     1 1 107 ? ? ? 
PRD_000927 O21  O21  O 0 1 N N N -38.508 121.424 -17.543 -10.743 5.443   -4.686 SER 14 OG   polymer     1 1 108 ? ? ? 
PRD_000927 N24  N24  N 0 1 N N N -38.516 120.007 -20.711 -8.443  5.654   -0.523 ALA 15 N    polymer     1 1 109 ? ? ? 
PRD_000927 C63  C63  C 0 1 N N S -39.381 120.516 -21.769 -8.392  6.093   0.873  ALA 15 CA   polymer     1 1 110 ? ? ? 
PRD_000927 C64  C64  C 0 1 N N N -40.660 120.914 -21.088 -7.174  6.950   1.101  ALA 15 C    polymer     1 1 111 ? ? ? 
PRD_000927 O22  O22  O 0 1 N N N -41.619 120.137 -21.022 -7.318  8.150   1.241  ALA 15 O    polymer     1 1 112 ? ? ? 
PRD_000927 C65  C65  C 0 1 N N N -39.653 119.443 -22.824 -8.346  4.875   1.797  ALA 15 CB   polymer     1 1 113 ? ? ? 
PRD_000927 N25  N25  N 0 1 N N N -40.650 122.111 -20.524 -5.939  6.415   1.143  CYS 16 N    polymer     1 1 114 ? ? ? 
PRD_000927 C66  C66  C 0 1 N N R -41.854 122.688 -19.945 -4.773  7.268   1.396  CYS 16 CA   polymer     1 1 115 ? ? ? 
PRD_000927 C67  C67  C 0 1 N N N -41.814 124.188 -20.244 -3.830  7.184   0.221  CYS 16 C    polymer     1 1 116 ? ? ? 
PRD_000927 O23  O23  O 0 1 N N N -40.758 124.822 -20.179 -3.898  6.247   -0.545 CYS 16 O    polymer     1 1 117 ? ? ? 
PRD_000927 C68  C68  C 0 1 N N N -41.959 122.345 -18.451 -4.056  6.787   2.660  CYS 16 CB   polymer     1 1 118 ? ? ? 
PRD_000927 S3   S3   S 0 1 N N N -43.070 123.360 -17.443 -2.726  5.641   2.206  CYS 16 SG   polymer     1 1 119 ? ? ? 
PRD_000927 N26  N26  N 0 1 N N N -42.964 124.733 -20.626 -2.912  8.151   0.024  GLY 17 N    polymer     1 1 120 ? ? ? 
PRD_000927 C69  C69  C 0 1 N N N -43.048 126.090 -21.148 -1.997  8.070   -1.117 GLY 17 CA   polymer     1 1 121 ? ? ? 
PRD_000927 C70  C70  C 0 1 N N N -43.296 126.105 -22.652 -1.079  9.265   -1.111 GLY 17 C    polymer     1 1 122 ? ? ? 
PRD_000927 O24  O24  O 0 1 N N N -43.622 127.150 -23.223 -1.179  10.102  -0.239 GLY 17 O    polymer     1 1 123 ? ? ? 
PRD_000927 N27  N27  N 0 1 N N N -43.149 124.949 -23.298 -0.146  9.403   -2.074 NH2 18 N    polymer     1 1 124 ? ? ? 
PRD_000927 C71  C71  C 0 1 Y N N -45.055 119.679 -15.201 -1.327  1.171   2.468  ZBR 19 C1   non-polymer 2 2 125 ? ? ? 
PRD_000927 C72  C72  C 0 1 Y N N -45.389 118.708 -16.159 0.025   1.306   2.723  ZBR 19 C2   non-polymer 2 2 126 ? ? ? 
PRD_000927 C73  C73  C 0 1 Y N N -45.553 119.092 -17.503 0.508   2.481   3.268  ZBR 19 C3   non-polymer 2 2 127 ? ? ? 
PRD_000927 C74  C74  C 0 1 Y N N -45.321 120.417 -17.896 -0.357  3.520   3.559  ZBR 19 C4   non-polymer 2 2 128 ? ? ? 
PRD_000927 C75  C75  C 0 1 Y N N -44.968 121.386 -16.962 -1.708  3.380   3.307  ZBR 19 C5   non-polymer 2 2 129 ? ? ? 
PRD_000927 C76  C76  C 0 1 Y N N -44.836 121.022 -15.611 -2.198  2.208   2.764  ZBR 19 C6   non-polymer 2 2 130 ? ? ? 
PRD_000927 C77  C77  C 0 1 N N N -44.879 119.270 -13.848 -1.865  -0.095  1.861  ZBR 19 C7   non-polymer 2 2 131 ? ? ? 
PRD_000927 C78  C78  C 0 1 N N N -45.855 118.159 -18.488 1.981   2.638   3.549  ZBR 19 C8   non-polymer 2 2 132 ? ? ? 
PRD_000927 C79  C79  C 0 1 N N N -44.776 122.676 -17.433 -2.657  4.507   3.622  ZBR 19 C9   non-polymer 2 2 133 ? ? ? 
PRD_000927 H1   H1   H 0 1 N N N -45.464 114.336 -25.916 5.678   7.436   -1.910 ALA 1  H    polymer     1 1 134 ? ? ? 
PRD_000927 H2   H2   H 0 1 N Y N -44.173 114.918 -25.103 4.288   7.401   -2.823 ALA 1  H2   polymer     1 1 135 ? ? ? 
PRD_000927 H3   H3   H 0 1 N N N -46.164 115.556 -23.970 3.134   6.190   -1.094 ALA 1  HA   polymer     1 1 136 ? ? ? 
PRD_000927 H4   H4   H 0 1 N N N -47.632 113.797 -23.021 5.771   4.930   -1.974 ALA 1  HB1  polymer     1 1 137 ? ? ? 
PRD_000927 H5   H5   H 0 1 N N N -47.587 113.753 -24.816 4.350   4.047   -1.366 ALA 1  HB2  polymer     1 1 138 ? ? ? 
PRD_000927 H6   H6   H 0 1 N N N -46.661 112.544 -23.865 4.256   4.929   -2.909 ALA 1  HB3  polymer     1 1 139 ? ? ? 
PRD_000927 H7   H7   H 0 1 N N N -46.439 115.459 -21.610 3.958   4.460   0.801  CYS 2  H    polymer     1 1 140 ? ? ? 
PRD_000927 H8   H8   H 0 1 N N N -44.273 114.140 -20.100 5.173   6.223   2.784  CYS 2  HA   polymer     1 1 141 ? ? ? 
PRD_000927 H9   H9   H 0 1 N N N -42.993 115.865 -19.676 4.715   3.460   3.646  CYS 2  HB2  polymer     1 1 142 ? ? ? 
PRD_000927 H10  H10  H 0 1 N N N -43.725 116.524 -21.178 4.016   4.973   4.270  CYS 2  HB3  polymer     1 1 143 ? ? ? 
PRD_000927 H11  H11  H 0 1 N N N -44.892 113.540 -18.063 6.122   3.243   0.944  SER 3  H    polymer     1 1 144 ? ? ? 
PRD_000927 H12  H12  H 0 1 N N N -47.757 114.143 -17.471 8.846   3.677   1.931  SER 3  HA   polymer     1 1 145 ? ? ? 
PRD_000927 H13  H13  H 0 1 N N N -48.073 111.863 -16.742 7.267   1.108   2.396  SER 3  HB2  polymer     1 1 146 ? ? ? 
PRD_000927 H14  H14  H 0 1 N N N -47.372 111.901 -18.395 9.025   1.267   2.628  SER 3  HB3  polymer     1 1 147 ? ? ? 
PRD_000927 H15  H15  H 0 1 N N N -46.379 110.344 -17.034 7.819   1.663   4.652  SER 3  HG   polymer     1 1 148 ? ? ? 
PRD_000927 H16  H16  H 0 1 N N N -48.132 112.760 -15.141 10.170  1.483   0.851  ARG 4  H    polymer     1 1 149 ? ? ? 
PRD_000927 H17  H17  H 0 1 N N N -47.000 114.542 -13.082 9.094   1.298   -1.915 ARG 4  HA   polymer     1 1 150 ? ? ? 
PRD_000927 H18  H18  H 0 1 N N N -48.569 113.427 -11.587 11.969  1.201   -0.895 ARG 4  HB2  polymer     1 1 151 ? ? ? 
PRD_000927 H19  H19  H 0 1 N N N -49.407 113.900 -13.104 11.481  0.900   -2.580 ARG 4  HB3  polymer     1 1 152 ? ? ? 
PRD_000927 H20  H20  H 0 1 N N N -48.484 111.252 -13.525 10.493  3.172   -2.699 ARG 4  HG2  polymer     1 1 153 ? ? ? 
PRD_000927 H21  H21  H 0 1 N N N -49.142 111.282 -11.854 10.981  3.472   -1.014 ARG 4  HG3  polymer     1 1 154 ? ? ? 
PRD_000927 H22  H22  H 0 1 N N N -51.302 111.648 -12.556 13.357  3.139   -1.642 ARG 4  HD2  polymer     1 1 155 ? ? ? 
PRD_000927 H23  H23  H 0 1 N N N -50.794 112.551 -14.023 12.869  2.839   -3.327 ARG 4  HD3  polymer     1 1 156 ? ? ? 
PRD_000927 H24  H24  H 0 1 N N N -51.069 109.621 -13.733 11.811  5.332   -2.526 ARG 4  HE   polymer     1 1 157 ? ? ? 
PRD_000927 H25  H25  H 0 0 N N N -50.292 111.321 -17.306 14.867  3.764   -3.130 ARG 4  HH11 polymer     1 1 158 ? ? ? 
PRD_000927 H26  H26  H 0 0 N N N -50.183 112.312 -15.890 15.676  5.156   -3.612 ARG 4  HH12 polymer     1 1 159 ? ? ? 
PRD_000927 H27  H27  H 0 0 N N N -50.848 109.138 -17.146 12.951  7.260   -3.199 ARG 4  HH21 polymer     1 1 160 ? ? ? 
PRD_000927 H28  H28  H 0 0 N N N -51.176 108.412 -15.608 14.567  7.178   -3.652 ARG 4  HH22 polymer     1 1 161 ? ? ? 
PRD_000927 H29  H29  H 0 1 N N N -46.056 111.640 -14.519 8.830   -0.797  -2.744 TYR 5  H    polymer     1 1 162 ? ? ? 
PRD_000927 H30  H30  H 0 1 N N N -44.751 110.515 -12.106 8.681   -3.080  -2.826 TYR 5  HA   polymer     1 1 163 ? ? ? 
PRD_000927 H31  H31  H 0 1 N N N -44.908 109.570 -15.020 11.130  -2.866  -1.024 TYR 5  HB2  polymer     1 1 164 ? ? ? 
PRD_000927 H32  H32  H 0 1 N N N -44.031 108.710 -13.708 10.520  -4.384  -1.726 TYR 5  HB3  polymer     1 1 165 ? ? ? 
PRD_000927 H33  H33  H 0 1 N N N -45.383 108.037 -11.664 12.113  -1.153  -2.432 TYR 5  HD1  polymer     1 1 166 ? ? ? 
PRD_000927 H34  H34  H 0 1 N N N -47.244 109.168 -15.317 10.659  -4.793  -4.111 TYR 5  HD2  polymer     1 1 167 ? ? ? 
PRD_000927 H35  H35  H 0 1 N N N -47.432 106.957 -10.930 13.299  -0.654  -4.530 TYR 5  HE1  polymer     1 1 168 ? ? ? 
PRD_000927 H36  H36  H 0 1 N N N -49.318 108.047 -14.570 11.843  -4.302  -6.212 TYR 5  HE2  polymer     1 1 169 ? ? ? 
PRD_000927 H37  H37  H 0 1 N N N -50.280 106.858 -12.825 14.197  -2.517  -6.700 TYR 5  HH   polymer     1 1 170 ? ? ? 
PRD_000927 H38  H38  H 0 1 N N N -44.099 113.075 -13.960 7.109   -4.320  -1.770 GLU 6  H    polymer     1 1 171 ? ? ? 
PRD_000927 H39  H39  H 0 1 N N N -41.481 112.252 -14.987 7.138   -4.402  1.160  GLU 6  HA   polymer     1 1 172 ? ? ? 
PRD_000927 H40  H40  H 0 1 N N N -42.696 113.724 -16.417 4.838   -3.195  -0.444 GLU 6  HB2  polymer     1 1 173 ? ? ? 
PRD_000927 H41  H41  H 0 1 N N N -43.029 114.866 -15.071 4.747   -3.625  1.280  GLU 6  HB3  polymer     1 1 174 ? ? ? 
PRD_000927 H42  H42  H 0 1 N N N -40.948 115.780 -15.142 6.622   -2.077  1.766  GLU 6  HG2  polymer     1 1 175 ? ? ? 
PRD_000927 H43  H43  H 0 1 N N N -40.162 114.225 -15.579 6.713   -1.647  0.041  GLU 6  HG3  polymer     1 1 176 ? ? ? 
PRD_000927 H44  H44  H 0 1 N N N -40.099 115.158 -18.831 4.573   0.953   1.494  GLU 6  HE2  polymer     1 1 177 ? ? ? 
PRD_000927 H45  H45  H 0 1 N N N -39.615 112.653 -14.113 4.609   -5.686  1.615  VAL 7  H    polymer     1 1 178 ? ? ? 
PRD_000927 H46  H46  H 0 1 N N N -39.296 113.614 -11.416 4.640   -7.803  -0.462 VAL 7  HA   polymer     1 1 179 ? ? ? 
PRD_000927 H47  H47  H 0 1 N N N -37.253 113.139 -13.657 4.332   -8.165  2.551  VAL 7  HB   polymer     1 1 180 ? ? ? 
PRD_000927 H48  H48  H 0 0 N N N -35.636 112.858 -11.813 4.361   -10.177 0.256  VAL 7  HG11 polymer     1 1 181 ? ? ? 
PRD_000927 H49  H49  H 0 0 N N N -36.354 114.505 -11.836 4.301   -10.580 1.989  VAL 7  HG12 polymer     1 1 182 ? ? ? 
PRD_000927 H50  H50  H 0 0 N N N -36.918 113.296 -10.633 2.937   -9.729  1.225  VAL 7  HG13 polymer     1 1 183 ? ? ? 
PRD_000927 H51  H51  H 0 0 N N N -36.932 110.910 -12.596 6.657   -7.702  1.825  VAL 7  HG21 polymer     1 1 184 ? ? ? 
PRD_000927 H52  H52  H 0 0 N N N -38.269 111.272 -11.453 6.474   -9.397  2.339  VAL 7  HG22 polymer     1 1 185 ? ? ? 
PRD_000927 H53  H53  H 0 0 N N N -38.605 111.129 -13.211 6.534   -8.994  0.606  VAL 7  HG23 polymer     1 1 186 ? ? ? 
PRD_000927 H54  H54  H 0 1 N N N -39.085 115.671 -10.710 2.465   -7.021  2.418  ASP 8  H    polymer     1 1 187 ? ? ? 
PRD_000927 H55  H55  H 0 1 N N N -38.726 118.014 -10.728 0.263   -7.210  0.451  ASP 8  HA   polymer     1 1 188 ? ? ? 
PRD_000927 H56  H56  H 0 1 N N N -36.475 117.026 -10.469 0.488   -8.642  3.137  ASP 8  HB2  polymer     1 1 189 ? ? ? 
PRD_000927 H57  H57  H 0 1 N N N -36.292 116.960 -12.255 -0.993  -8.569  2.153  ASP 8  HB3  polymer     1 1 190 ? ? ? 
PRD_000927 H58  H58  H 0 1 N N N -34.711 120.004 -11.553 0.620   -11.690 1.101  ASP 8  HD2  polymer     1 1 191 ? ? ? 
PRD_000927 H59  H59  H 0 1 N N N -40.647 118.011 -12.291 -1.030  -5.376  0.631  CYS 9  H    polymer     1 1 192 ? ? ? 
PRD_000927 H60  H60  H 0 1 N N N -40.221 117.990 -15.137 -1.226  -4.143  3.325  CYS 9  HA   polymer     1 1 193 ? ? ? 
PRD_000927 H61  H61  H 0 1 N N N -42.553 118.351 -15.345 -0.490  -2.921  1.013  CYS 9  HB2  polymer     1 1 194 ? ? ? 
PRD_000927 H62  H62  H 0 1 N N N -42.297 117.268 -13.936 -2.251  -2.701  0.924  CYS 9  HB3  polymer     1 1 195 ? ? ? 
PRD_000927 H63  H63  H 0 1 N N N -39.983 120.581 -12.808 -3.387  -4.255  0.370  ARG 10 H    polymer     1 1 196 ? ? ? 
PRD_000927 H64  H64  H 0 1 N N N -39.856 122.468 -15.114 -5.331  -5.835  1.753  ARG 10 HA   polymer     1 1 197 ? ? ? 
PRD_000927 H65  H65  H 0 1 N N N -40.261 122.989 -12.161 -5.854  -2.845  1.522  ARG 10 HB2  polymer     1 1 198 ? ? ? 
PRD_000927 H66  H66  H 0 1 N N N -40.082 124.249 -13.428 -7.070  -4.064  1.975  ARG 10 HB3  polymer     1 1 199 ? ? ? 
PRD_000927 H67  H67  H 0 1 N N N -42.097 123.406 -14.560 -5.551  -4.777  3.862  ARG 10 HG2  polymer     1 1 200 ? ? ? 
PRD_000927 H68  H68  H 0 1 N N N -42.273 122.132 -13.306 -4.485  -3.410  3.456  ARG 10 HG3  polymer     1 1 201 ? ? ? 
PRD_000927 H69  H69  H 0 1 N N N -42.501 123.841 -11.554 -6.365  -1.835  3.823  ARG 10 HD2  polymer     1 1 202 ? ? ? 
PRD_000927 H70  H70  H 0 1 N N N -42.225 125.145 -12.758 -7.431  -3.201  4.229  ARG 10 HD3  polymer     1 1 203 ? ? ? 
PRD_000927 H71  H71  H 0 1 N N N -44.707 123.751 -12.218 -5.157  -3.319  5.901  ARG 10 HE   polymer     1 1 204 ? ? ? 
PRD_000927 H72  H72  H 0 0 N N N -46.399 125.123 -14.887 -7.950  -1.325  5.277  ARG 10 HH11 polymer     1 1 205 ? ? ? 
PRD_000927 H73  H73  H 0 0 N N N -46.526 124.253 -13.395 -8.094  -0.746  6.848  ARG 10 HH12 polymer     1 1 206 ? ? ? 
PRD_000927 H74  H74  H 0 0 N N N -44.372 125.813 -15.645 -5.372  -2.503  8.081  ARG 10 HH21 polymer     1 1 207 ? ? ? 
PRD_000927 H75  H75  H 0 0 N N N -42.939 125.473 -14.734 -6.602  -1.427  8.470  ARG 10 HH22 polymer     1 1 208 ? ? ? 
PRD_000927 H76  H76  H 0 1 N N N -37.758 120.553 -14.159 -6.831  -4.812  -1.783 GLY 11 H    polymer     1 1 209 ? ? ? 
PRD_000927 H77  H77  H 0 1 N N N -35.695 122.306 -13.056 -8.339  -4.038  0.409  GLY 11 HA2  polymer     1 1 210 ? ? ? 
PRD_000927 H78  H78  H 0 1 N N N -35.499 120.597 -13.573 -7.189  -2.703  0.096  GLY 11 HA3  polymer     1 1 211 ? ? ? 
PRD_000927 H79  H79  H 0 1 N N N -33.739 122.751 -14.058 -10.285 -2.958  -0.461 ARG 12 H    polymer     1 1 212 ? ? ? 
PRD_000927 H80  H80  H 0 1 N N N -33.712 123.634 -16.730 -9.735  -1.443  -2.942 ARG 12 HA   polymer     1 1 213 ? ? ? 
PRD_000927 H81  H81  H 0 1 N N N -31.346 123.811 -16.583 -12.322 -2.771  -2.026 ARG 12 HB2  polymer     1 1 214 ? ? ? 
PRD_000927 H82  H82  H 0 1 N N N -31.991 124.185 -14.948 -12.201 -1.689  -3.434 ARG 12 HB3  polymer     1 1 215 ? ? ? 
PRD_000927 H83  H83  H 0 1 N N N -31.459 121.868 -14.269 -10.525 -3.205  -4.454 ARG 12 HG2  polymer     1 1 216 ? ? ? 
PRD_000927 H84  H84  H 0 1 N N N -30.694 121.616 -15.874 -10.646 -4.287  -3.046 ARG 12 HG3  polymer     1 1 217 ? ? ? 
PRD_000927 H85  H85  H 0 1 N N N -29.970 123.867 -13.959 -13.055 -4.634  -3.521 ARG 12 HD2  polymer     1 1 218 ? ? ? 
PRD_000927 H86  H86  H 0 1 N N N -29.106 122.294 -14.040 -12.934 -3.552  -4.929 ARG 12 HD3  polymer     1 1 219 ? ? ? 
PRD_000927 H87  H87  H 0 1 N N N -29.268 123.532 -16.625 -10.991 -5.585  -5.198 ARG 12 HE   polymer     1 1 220 ? ? ? 
PRD_000927 H88  H88  H 0 0 N N N -26.153 124.324 -14.227 -14.451 -5.144  -5.158 ARG 12 HH11 polymer     1 1 221 ? ? ? 
PRD_000927 H89  H89  H 0 0 N N N -27.607 123.659 -13.561 -14.794 -6.433  -6.178 ARG 12 HH12 polymer     1 1 222 ? ? ? 
PRD_000927 H90  H90  H 0 0 N N N -25.999 124.771 -16.483 -13.079 -7.725  -7.022 ARG 12 HH21 polymer     1 1 223 ? ? ? 
PRD_000927 H91  H91  H 0 0 N N N -27.346 124.440 -17.520 -11.487 -7.376  -6.617 ARG 12 HH22 polymer     1 1 224 ? ? ? 
PRD_000927 H92  H92  H 0 1 N N N -33.459 122.694 -18.590 -12.075 1.050   -1.262 DBB 13 H2   polymer     1 1 225 ? ? ? 
PRD_000927 H93  H93  H 0 1 N N N -32.727 119.845 -18.686 -11.863 1.356   -3.731 DBB 13 HA   polymer     1 1 226 ? ? ? 
PRD_000927 H94  H94  H 0 1 N N N -31.626 121.706 -20.159 -8.908  1.103   -3.051 DBB 13 HB2  polymer     1 1 227 ? ? ? 
PRD_000927 H95  H95  H 0 1 N N N -32.166 120.194 -20.965 -9.854  -0.119  -3.934 DBB 13 HB3  polymer     1 1 228 ? ? ? 
PRD_000927 H96  H96  H 0 1 N N N -32.896 122.203 -22.243 -8.614  1.447   -5.457 DBB 13 HG1  polymer     1 1 229 ? ? ? 
PRD_000927 H97  H97  H 0 1 N N N -34.306 121.295 -21.598 -10.377 1.498   -5.696 DBB 13 HG2  polymer     1 1 230 ? ? ? 
PRD_000927 H98  H98  H 0 1 N N N -33.766 122.807 -20.793 -9.565  2.795   -4.788 DBB 13 HG3  polymer     1 1 231 ? ? ? 
PRD_000927 H99  H99  H 0 1 N N N -35.490 121.283 -17.909 -8.908  3.095   -2.896 SER 14 H    polymer     1 1 232 ? ? ? 
PRD_000927 H100 H100 H 0 1 N N N -36.872 119.011 -19.123 -8.714  5.337   -3.033 SER 14 HA   polymer     1 1 233 ? ? ? 
PRD_000927 H101 H101 H 0 1 N N N -38.658 119.396 -17.730 -11.756 5.371   -2.887 SER 14 HB2  polymer     1 1 234 ? ? ? 
PRD_000927 H102 H102 H 0 1 N N N -37.275 119.999 -16.755 -10.719 6.798   -3.127 SER 14 HB3  polymer     1 1 235 ? ? ? 
PRD_000927 H103 H103 H 0 1 N N N -39.272 121.347 -16.984 -11.443 5.864   -5.203 SER 14 HG   polymer     1 1 236 ? ? ? 
PRD_000927 H104 H104 H 0 1 N N N -38.597 119.043 -20.457 -7.619  5.561   -1.032 ALA 15 H    polymer     1 1 237 ? ? ? 
PRD_000927 H105 H105 H 0 1 N N N -38.925 121.395 -22.249 -9.288  6.680   1.100  ALA 15 HA   polymer     1 1 238 ? ? ? 
PRD_000927 H106 H106 H 0 1 N N N -40.306 119.855 -23.607 -7.459  4.282   1.573  ALA 15 HB1  polymer     1 1 239 ? ? ? 
PRD_000927 H107 H107 H 0 1 N N N -38.702 119.121 -23.273 -8.308  5.208   2.835  ALA 15 HB2  polymer     1 1 240 ? ? ? 
PRD_000927 H108 H108 H 0 1 N N N -40.146 118.581 -22.351 -9.238  4.268   1.643  ALA 15 HB3  polymer     1 1 241 ? ? ? 
PRD_000927 H109 H109 H 0 1 N N N -39.796 122.631 -20.495 -5.809  5.464   0.997  CYS 16 H    polymer     1 1 242 ? ? ? 
PRD_000927 H110 H110 H 0 1 N N N -42.733 122.264 -20.452 -5.095  8.300   1.532  CYS 16 HA   polymer     1 1 243 ? ? ? 
PRD_000927 H111 H111 H 0 1 N N N -42.303 121.303 -18.374 -3.628  7.647   3.178  CYS 16 HB2  polymer     1 1 244 ? ? ? 
PRD_000927 H112 H112 H 0 1 N N N -40.950 122.431 -18.020 -4.765  6.284   3.316  CYS 16 HB3  polymer     1 1 245 ? ? ? 
PRD_000927 H113 H113 H 0 1 N N N -43.802 124.192 -20.552 -2.858  8.901   0.637  GLY 17 H    polymer     1 1 246 ? ? ? 
PRD_000927 H114 H114 H 0 1 N N N -43.875 126.614 -20.646 -1.406  7.157   -1.045 GLY 17 HA2  polymer     1 1 247 ? ? ? 
PRD_000927 H115 H115 H 0 1 N N N -42.102 126.611 -20.938 -2.571  8.058   -2.044 GLY 17 HA3  polymer     1 1 248 ? ? ? 
PRD_000927 H116 H116 H 0 1 N N N -43.304 124.904 -24.285 -0.066  8.733   -2.771 NH2 18 HN1  polymer     1 1 249 ? ? ? 
PRD_000927 H117 H117 H 0 1 N N N -42.883 124.126 -22.796 0.445   10.172  -2.069 NH2 18 HN2  polymer     1 1 250 ? ? ? 
PRD_000927 H118 H118 H 0 1 N N N -45.519 117.676 -15.867 0.703   0.495   2.497  ZBR 19 H2   non-polymer 2 2 251 ? ? ? 
PRD_000927 H119 H119 H 0 1 N N N -45.417 120.689 -18.937 0.023   4.440   3.978  ZBR 19 H4   non-polymer 2 2 252 ? ? ? 
PRD_000927 H120 H120 H 0 1 N N N -44.566 121.769 -14.879 -3.255  2.100   2.567  ZBR 19 H6   non-polymer 2 2 253 ? ? ? 
PRD_000927 H121 H121 H 0 1 N N N -45.510 119.900 -13.204 -1.518  -0.177  0.831  ZBR 19 H7   non-polymer 2 2 254 ? ? ? 
PRD_000927 H122 H122 H 0 1 N N N -45.192 118.220 -13.753 -2.956  -0.064  1.867  ZBR 19 H7A  non-polymer 2 2 255 ? ? ? 
PRD_000927 H123 H123 H 0 1 N N N -46.259 117.235 -18.049 2.502   1.713   3.298  ZBR 19 H8   non-polymer 2 2 256 ? ? ? 
PRD_000927 H124 H124 H 0 1 N N N -46.576 118.566 -19.212 2.127   2.859   4.607  ZBR 19 H8A  non-polymer 2 2 257 ? ? ? 
PRD_000927 H125 H125 H 0 1 N N N -45.142 122.701 -18.470 -2.305  5.044   4.501  ZBR 19 H9   non-polymer 2 2 258 ? ? ? 
PRD_000927 H126 H126 H 0 1 N N N -45.390 123.344 -16.811 -3.651  4.105   3.815  ZBR 19 H9A  non-polymer 2 2 259 ? ? ? 
# 
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_000927 N1  C1   SING N N 1   
PRD_000927 N1  H1   SING N N 2   
PRD_000927 N1  H2   SING N N 3   
PRD_000927 C1  C2   SING N N 4   
PRD_000927 C1  C3   SING N N 5   
PRD_000927 C1  H3   SING N N 6   
PRD_000927 C2  O1   DOUB N N 7   
PRD_000927 C3  H4   SING N N 8   
PRD_000927 C3  H5   SING N N 9   
PRD_000927 C3  H6   SING N N 10  
PRD_000927 N2  C4   SING N N 11  
PRD_000927 N2  H7   SING N N 12  
PRD_000927 C4  C5   SING N N 13  
PRD_000927 C4  C6   SING N N 14  
PRD_000927 C4  H8   SING N N 15  
PRD_000927 C5  O2   DOUB N N 16  
PRD_000927 C6  S1   SING N N 17  
PRD_000927 C6  H9   SING N N 18  
PRD_000927 C6  H10  SING N N 19  
PRD_000927 N3  C7   SING N N 20  
PRD_000927 N3  H11  SING N N 21  
PRD_000927 C7  C8   SING N N 22  
PRD_000927 C7  C9   SING N N 23  
PRD_000927 C7  H12  SING N N 24  
PRD_000927 C8  O3   DOUB N N 25  
PRD_000927 C9  O4   SING N N 26  
PRD_000927 C9  H13  SING N N 27  
PRD_000927 C9  H14  SING N N 28  
PRD_000927 O4  H15  SING N N 29  
PRD_000927 N4  C10  SING N N 30  
PRD_000927 N4  H16  SING N N 31  
PRD_000927 C10 C11  SING N N 32  
PRD_000927 C10 C12  SING N N 33  
PRD_000927 C10 H17  SING N N 34  
PRD_000927 C11 O5   DOUB N N 35  
PRD_000927 C12 C13  SING N N 36  
PRD_000927 C12 H18  SING N N 37  
PRD_000927 C12 H19  SING N N 38  
PRD_000927 C13 C14  SING N N 39  
PRD_000927 C13 H20  SING N N 40  
PRD_000927 C13 H21  SING N N 41  
PRD_000927 C14 N5   SING N N 42  
PRD_000927 C14 H22  SING N N 43  
PRD_000927 C14 H23  SING N N 44  
PRD_000927 N5  C15  SING N N 45  
PRD_000927 N5  H24  SING N N 46  
PRD_000927 C15 N6   SING N N 47  
PRD_000927 C15 N7   DOUB N N 48  
PRD_000927 N6  H25  SING N N 49  
PRD_000927 N6  H26  SING N N 50  
PRD_000927 N7  H27  SING N N 51  
PRD_000927 N7  H28  SING N N 52  
PRD_000927 N8  C16  SING N N 53  
PRD_000927 N8  H29  SING N N 54  
PRD_000927 C16 C17  SING N N 55  
PRD_000927 C16 C18  SING N N 56  
PRD_000927 C16 H30  SING N N 57  
PRD_000927 C17 O6   DOUB N N 58  
PRD_000927 C18 C19  SING N N 59  
PRD_000927 C18 H31  SING N N 60  
PRD_000927 C18 H32  SING N N 61  
PRD_000927 C19 C20  DOUB Y N 62  
PRD_000927 C19 C21  SING Y N 63  
PRD_000927 C20 C22  SING Y N 64  
PRD_000927 C20 H33  SING N N 65  
PRD_000927 C21 C23  DOUB Y N 66  
PRD_000927 C21 H34  SING N N 67  
PRD_000927 C22 C24  DOUB Y N 68  
PRD_000927 C22 H35  SING N N 69  
PRD_000927 C23 C24  SING Y N 70  
PRD_000927 C23 H36  SING N N 71  
PRD_000927 C24 O7   SING N N 72  
PRD_000927 O7  H37  SING N N 73  
PRD_000927 N9  C25  SING N N 74  
PRD_000927 N9  H38  SING N N 75  
PRD_000927 C25 C26  SING N N 76  
PRD_000927 C25 C27  SING N N 77  
PRD_000927 C25 H39  SING N N 78  
PRD_000927 C26 O8   DOUB N N 79  
PRD_000927 C27 C28  SING N N 80  
PRD_000927 C27 H40  SING N N 81  
PRD_000927 C27 H41  SING N N 82  
PRD_000927 C28 C29  SING N N 83  
PRD_000927 C28 H42  SING N N 84  
PRD_000927 C28 H43  SING N N 85  
PRD_000927 C29 O9   DOUB N N 86  
PRD_000927 C29 O10  SING N N 87  
PRD_000927 O10 H44  SING N N 88  
PRD_000927 N10 C30  SING N N 89  
PRD_000927 N10 H45  SING N N 90  
PRD_000927 C30 C31  SING N N 91  
PRD_000927 C30 C32  SING N N 92  
PRD_000927 C30 H46  SING N N 93  
PRD_000927 C31 O11  DOUB N N 94  
PRD_000927 C32 C33  SING N N 95  
PRD_000927 C32 C34  SING N N 96  
PRD_000927 C32 H47  SING N N 97  
PRD_000927 C33 H48  SING N N 98  
PRD_000927 C33 H49  SING N N 99  
PRD_000927 C33 H50  SING N N 100 
PRD_000927 C34 H51  SING N N 101 
PRD_000927 C34 H52  SING N N 102 
PRD_000927 C34 H53  SING N N 103 
PRD_000927 N11 C35  SING N N 104 
PRD_000927 N11 H54  SING N N 105 
PRD_000927 C35 C36  SING N N 106 
PRD_000927 C35 C37  SING N N 107 
PRD_000927 C35 H55  SING N N 108 
PRD_000927 C36 O12  DOUB N N 109 
PRD_000927 C37 C38  SING N N 110 
PRD_000927 C37 H56  SING N N 111 
PRD_000927 C37 H57  SING N N 112 
PRD_000927 C38 O13  DOUB N N 113 
PRD_000927 C38 O14  SING N N 114 
PRD_000927 O14 H58  SING N N 115 
PRD_000927 N12 C39  SING N N 116 
PRD_000927 N12 H59  SING N N 117 
PRD_000927 C39 C40  SING N N 118 
PRD_000927 C39 C41  SING N N 119 
PRD_000927 C39 H60  SING N N 120 
PRD_000927 C40 O15  DOUB N N 121 
PRD_000927 C41 S2   SING N N 122 
PRD_000927 C41 H61  SING N N 123 
PRD_000927 C41 H62  SING N N 124 
PRD_000927 N13 C42  SING N N 125 
PRD_000927 N13 H63  SING N N 126 
PRD_000927 C42 C43  SING N N 127 
PRD_000927 C42 C44  SING N N 128 
PRD_000927 C42 H64  SING N N 129 
PRD_000927 C43 O16  DOUB N N 130 
PRD_000927 C44 C45  SING N N 131 
PRD_000927 C44 H65  SING N N 132 
PRD_000927 C44 H66  SING N N 133 
PRD_000927 C45 C46  SING N N 134 
PRD_000927 C45 H67  SING N N 135 
PRD_000927 C45 H68  SING N N 136 
PRD_000927 C46 N14  SING N N 137 
PRD_000927 C46 H69  SING N N 138 
PRD_000927 C46 H70  SING N N 139 
PRD_000927 N14 C47  SING N N 140 
PRD_000927 N14 H71  SING N N 141 
PRD_000927 C47 N15  SING N N 142 
PRD_000927 C47 N16  DOUB N N 143 
PRD_000927 N15 H72  SING N N 144 
PRD_000927 N15 H73  SING N N 145 
PRD_000927 N16 H74  SING N N 146 
PRD_000927 N16 H75  SING N N 147 
PRD_000927 N17 C48  SING N N 148 
PRD_000927 N17 H76  SING N N 149 
PRD_000927 C48 C49  SING N N 150 
PRD_000927 C48 H77  SING N N 151 
PRD_000927 C48 H78  SING N N 152 
PRD_000927 C49 O17  DOUB N N 153 
PRD_000927 N18 C50  SING N N 154 
PRD_000927 N18 H79  SING N N 155 
PRD_000927 C50 C51  SING N N 156 
PRD_000927 C50 C52  SING N N 157 
PRD_000927 C50 H80  SING N N 158 
PRD_000927 C51 O18  DOUB N N 159 
PRD_000927 C52 C53  SING N N 160 
PRD_000927 C52 H81  SING N N 161 
PRD_000927 C52 H82  SING N N 162 
PRD_000927 C53 C54  SING N N 163 
PRD_000927 C53 H83  SING N N 164 
PRD_000927 C53 H84  SING N N 165 
PRD_000927 C54 N19  SING N N 166 
PRD_000927 C54 H85  SING N N 167 
PRD_000927 C54 H86  SING N N 168 
PRD_000927 N19 C55  SING N N 169 
PRD_000927 N19 H87  SING N N 170 
PRD_000927 C55 N20  SING N N 171 
PRD_000927 C55 N21  DOUB N N 172 
PRD_000927 N20 H88  SING N N 173 
PRD_000927 N20 H89  SING N N 174 
PRD_000927 N21 H90  SING N N 175 
PRD_000927 N21 H91  SING N N 176 
PRD_000927 N22 C56  SING N N 177 
PRD_000927 C56 C57  SING N N 178 
PRD_000927 C56 C58  SING N N 179 
PRD_000927 C57 O19  DOUB N N 180 
PRD_000927 C58 C59  SING N N 181 
PRD_000927 N22 H92  SING N N 182 
PRD_000927 C56 H93  SING N N 183 
PRD_000927 C58 H94  SING N N 184 
PRD_000927 C58 H95  SING N N 185 
PRD_000927 C59 H96  SING N N 186 
PRD_000927 C59 H97  SING N N 187 
PRD_000927 C59 H98  SING N N 188 
PRD_000927 N23 C60  SING N N 189 
PRD_000927 N23 H99  SING N N 190 
PRD_000927 C60 C61  SING N N 191 
PRD_000927 C60 C62  SING N N 192 
PRD_000927 C60 H100 SING N N 193 
PRD_000927 C61 O20  DOUB N N 194 
PRD_000927 C62 O21  SING N N 195 
PRD_000927 C62 H101 SING N N 196 
PRD_000927 C62 H102 SING N N 197 
PRD_000927 O21 H103 SING N N 198 
PRD_000927 N24 C63  SING N N 199 
PRD_000927 N24 H104 SING N N 200 
PRD_000927 C63 C64  SING N N 201 
PRD_000927 C63 C65  SING N N 202 
PRD_000927 C63 H105 SING N N 203 
PRD_000927 C64 O22  DOUB N N 204 
PRD_000927 C65 H106 SING N N 205 
PRD_000927 C65 H107 SING N N 206 
PRD_000927 C65 H108 SING N N 207 
PRD_000927 N25 C66  SING N N 208 
PRD_000927 N25 H109 SING N N 209 
PRD_000927 C66 C67  SING N N 210 
PRD_000927 C66 C68  SING N N 211 
PRD_000927 C66 H110 SING N N 212 
PRD_000927 C67 O23  DOUB N N 213 
PRD_000927 C68 S3   SING N N 214 
PRD_000927 C68 H111 SING N N 215 
PRD_000927 C68 H112 SING N N 216 
PRD_000927 N26 C69  SING N N 217 
PRD_000927 N26 H113 SING N N 218 
PRD_000927 C69 C70  SING N N 219 
PRD_000927 C69 H114 SING N N 220 
PRD_000927 C69 H115 SING N N 221 
PRD_000927 C70 O24  DOUB N N 222 
PRD_000927 N27 H116 SING N N 223 
PRD_000927 N27 H117 SING N N 224 
PRD_000927 C71 C72  DOUB Y N 225 
PRD_000927 C71 C76  SING Y N 226 
PRD_000927 C71 C77  SING N N 227 
PRD_000927 C72 C73  SING Y N 228 
PRD_000927 C73 C74  DOUB Y N 229 
PRD_000927 C73 C78  SING N N 230 
PRD_000927 C74 C75  SING Y N 231 
PRD_000927 C75 C76  DOUB Y N 232 
PRD_000927 C75 C79  SING N N 233 
PRD_000927 C72 H118 SING N N 234 
PRD_000927 C74 H119 SING N N 235 
PRD_000927 C76 H120 SING N N 236 
PRD_000927 C77 H121 SING N N 237 
PRD_000927 C77 H122 SING N N 238 
PRD_000927 C78 H123 SING N N 239 
PRD_000927 C78 H124 SING N N 240 
PRD_000927 C79 H125 SING N N 241 
PRD_000927 C79 H126 SING N N 242 
PRD_000927 C2  N2   SING N N 243 
PRD_000927 C5  N3   SING N N 244 
PRD_000927 S1  C78  SING N N 245 
PRD_000927 C8  N4   SING N N 246 
PRD_000927 C11 N8   SING N N 247 
PRD_000927 C17 N9   SING N N 248 
PRD_000927 C26 N10  SING N N 249 
PRD_000927 C31 N11  SING N N 250 
PRD_000927 C36 N12  SING N N 251 
PRD_000927 C40 N13  SING N N 252 
PRD_000927 S2  C77  SING N N 253 
PRD_000927 C43 N17  SING N N 254 
PRD_000927 C49 N18  SING N N 255 
PRD_000927 C51 N22  SING N N 256 
PRD_000927 C57 N23  SING N N 257 
PRD_000927 C61 N24  SING N N 258 
PRD_000927 C64 N25  SING N N 259 
PRD_000927 C67 N26  SING N N 260 
PRD_000927 S3  C79  SING N N 261 
PRD_000927 C70 N27  SING N N 262 
# 
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_000927 InChI            InChI                1.03  "InChI=1S/C79H123N27O24S3/c1-6-45-66(120)101-52(29-107)72(126)93-39(5)63(117)104-54(65(119)91-27-57(81)110)34-131-31-41-22-42-24-43(23-41)33-133-36-56(74(128)96-46(10-7-19-88-77(82)83)64(118)92-28-58(111)94-47(67(121)95-45)11-8-20-89-78(84)85)105-71(125)51(26-60(114)115)100-76(130)61(37(2)3)106-69(123)49(17-18-59(112)113)98-70(124)50(25-40-13-15-44(109)16-14-40)99-68(122)48(12-9-21-90-79(86)87)97-73(127)53(30-108)102-75(129)55(35-132-32-42)103-62(116)38(4)80/h13-16,22-24,37-39,45-56,61,107-109H,6-12,17-21,25-36,80H2,1-5H3,(H2,81,110)(H,91,119)(H,92,118)(H,93,126)(H,94,111)(H,95,121)(H,96,128)(H,97,127)(H,98,124)(H,99,122)(H,100,130)(H,101,120)(H,102,129)(H,103,116)(H,104,117)(H,105,125)(H,106,123)(H,112,113)(H,114,115)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/p+3" 
PRD_000927 InChIKey         InChI                1.03  AQJQKEFEGAQFNX-UHFFFAOYSA-Q                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_000927 SMILES_CANONICAL CACTVS               3.370 "CC[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3"                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_000927 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSCc3cc(CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[CH](NC(=O)[CH](C)N)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)N2)c3"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_000927 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCc2cc3cc(c2)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)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSC3)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)[C@H](C)N)C(=O)NCC(=O)N)C)CO"                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_000927 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)NC(C(=O)NC(C(=O)NC(CSCc2cc3cc(c2)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSC3)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)C(C)N)C(=O)NCC(=O)N)C)CO"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
# 
