data_PRDCC_001063
# 
_chem_comp.id                                    PRD_001063 
_chem_comp.name                                  "Beta-Hairpin Peptidomimetic antibiotic TWL(DAB)(ORN)(DLY)RW(ORN)(DAB)AK(DPR)P" 
_chem_comp.formula                               "C81 H131 N25 O15" 
_chem_comp.formula_weight                        1695.065 
_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_001063 N1   N1   N 0 1 N N N -9.054  -0.436 -2.928 7.503   1.184   0.278  THR 1  N    polymer 1 1 1   ? ? ? 
PRD_001063 C1   C1   C 0 1 N N S -7.889  0.341  -2.543 6.625   2.120   -0.450 THR 1  CA   polymer 1 1 2   ? ? ? 
PRD_001063 C2   C2   C 0 1 N N N -6.741  -0.585 -2.135 6.194   3.231   0.478  THR 1  C    polymer 1 1 3   ? ? ? 
PRD_001063 O1   O1   O 0 1 N N N -6.846  -1.803 -2.265 6.243   3.084   1.681  THR 1  O    polymer 1 1 4   ? ? ? 
PRD_001063 C3   C3   C 0 1 N N R -8.312  1.309  -1.435 5.382   1.372   -0.943 THR 1  CB   polymer 1 1 5   ? ? ? 
PRD_001063 O2   O2   O 0 1 N N N -9.534  1.867  -1.910 4.617   0.929   0.179  THR 1  OG1  polymer 1 1 6   ? ? ? 
PRD_001063 C4   C4   C 0 1 N N N -7.373  2.511  -1.319 5.812   0.164   -1.777 THR 1  CG2  polymer 1 1 7   ? ? ? 
PRD_001063 N2   N2   N 0 1 N N N -5.671  0.030  -1.650 5.753   4.393   -0.077 TRP 2  N    polymer 1 1 8   ? ? ? 
PRD_001063 C5   C5   C 0 1 N N S -4.505  -0.724 -1.223 5.297   5.460   0.834  TRP 2  CA   polymer 1 1 9   ? ? ? 
PRD_001063 C6   C6   C 0 1 N N N -3.816  0.064  -0.106 4.224   6.256   0.131  TRP 2  C    polymer 1 1 10  ? ? ? 
PRD_001063 O3   O3   O 0 1 N N N -3.728  1.289  -0.170 4.513   6.950   -0.819 TRP 2  O    polymer 1 1 11  ? ? ? 
PRD_001063 C7   C7   C 0 1 N N N -3.580  -1.019 -2.405 6.469   6.378   1.182  TRP 2  CB   polymer 1 1 12  ? ? ? 
PRD_001063 C8   C8   C 0 1 Y N N -3.733  -2.431 -2.977 7.498   5.605   1.965  TRP 2  CG   polymer 1 1 13  ? ? ? 
PRD_001063 C9   C9   C 0 1 Y N N -4.649  -2.872 -3.850 7.607   5.548   3.301  TRP 2  CD1  polymer 1 1 14  ? ? ? 
PRD_001063 C10  C10  C 0 1 Y N N -2.903  -3.573 -2.680 8.564   4.767   1.412  TRP 2  CD2  polymer 1 1 15  ? ? ? 
PRD_001063 N3   N3   N 0 1 Y N N -4.471  -4.211 -4.134 8.660   4.747   3.649  TRP 2  NE1  polymer 1 1 16  ? ? ? 
PRD_001063 C11  C11  C 0 1 Y N N -3.376  -4.651 -3.400 9.267   4.253   2.516  TRP 2  CE2  polymer 1 1 17  ? ? ? 
PRD_001063 C12  C12  C 0 1 Y N N -1.791  -3.693 -1.828 8.959   4.428   0.116  TRP 2  CE3  polymer 1 1 18  ? ? ? 
PRD_001063 C13  C13  C 0 1 Y N N -2.797  -5.924 -3.344 10.353  3.409   2.301  TRP 2  CZ2  polymer 1 1 19  ? ? ? 
PRD_001063 C14  C14  C 0 1 Y N N -1.223  -4.972 -1.783 10.028  3.599   -0.072 TRP 2  CZ3  polymer 1 1 20  ? ? ? 
PRD_001063 C15  C15  C 0 1 Y N N -1.687  -6.067 -2.504 10.725  3.088   1.015  TRP 2  CH2  polymer 1 1 21  ? ? ? 
PRD_001063 N4   N4   N 0 1 N N N -3.347  -0.672 0.891  2.940   6.189   0.581  LEU 3  N    polymer 1 1 22  ? ? ? 
PRD_001063 C16  C16  C 0 1 N N S -2.668  -0.057 2.019  1.927   6.947   -0.183 LEU 3  CA   polymer 1 1 23  ? ? ? 
PRD_001063 C17  C17  C 0 1 N N N -1.158  -0.089 1.779  0.741   7.233   0.704  LEU 3  C    polymer 1 1 24  ? ? ? 
PRD_001063 O4   O4   O 0 1 N N N -0.429  -0.883 2.366  0.721   6.830   1.847  LEU 3  O    polymer 1 1 25  ? ? ? 
PRD_001063 C18  C18  C 0 1 N N N -3.097  -0.722 3.329  1.469   6.111   -1.381 LEU 3  CB   polymer 1 1 26  ? ? ? 
PRD_001063 C19  C19  C 0 1 N N N -4.524  -0.427 3.795  2.642   5.914   -2.344 LEU 3  CG   polymer 1 1 27  ? ? ? 
PRD_001063 C20  C20  C 0 1 N N N -5.063  -1.564 4.666  2.221   4.976   -3.477 LEU 3  CD1  polymer 1 1 28  ? ? ? 
PRD_001063 C21  C21  C 0 1 N N N -4.600  0.926  4.505  3.055   7.267   -2.928 LEU 3  CD2  polymer 1 1 29  ? ? ? 
PRD_001063 N5   N5   N 0 1 N N N -0.695  0.830  0.868  -0.301  7.951   0.206  DAB 4  N    polymer 1 1 30  ? ? ? 
PRD_001063 C22  C22  C 0 1 N N S 0.718   0.978  0.528  -1.477  8.143   1.075  DAB 4  CA   polymer 1 1 31  ? ? ? 
PRD_001063 C23  C23  C 0 1 N N N 1.333   1.836  1.642  -2.724  7.801   0.296  DAB 4  C    polymer 1 1 32  ? ? ? 
PRD_001063 O5   O5   O 0 1 N N N 0.862   2.957  1.813  -3.017  8.433   -0.696 DAB 4  O    polymer 1 1 33  ? ? ? 
PRD_001063 C24  C24  C 0 1 N N N 0.925   1.687  -0.818 -1.549  9.603   1.529  DAB 4  CB   polymer 1 1 34  ? ? ? 
PRD_001063 C25  C25  C 0 1 N N N 0.869   0.731  -2.003 -0.340  9.923   2.411  DAB 4  CG   polymer 1 1 35  ? ? ? 
PRD_001063 N6   N6   N 0 1 N N N 0.976   1.512  -3.264 -0.410  11.324  2.847  DAB 4  ND   polymer 1 1 36  ? ? ? 
PRD_001063 N7   N7   N 0 1 N N N 2.396   1.335  2.358  -3.509  6.778   0.738  ORN 5  N    polymer 1 1 37  ? ? ? 
PRD_001063 C26  C26  C 0 1 N N S 3.065   2.106  3.401  -4.656  6.394   -0.114 ORN 5  CA   polymer 1 1 38  ? ? ? 
PRD_001063 C27  C27  C 0 1 N N N 2.497   1.746  4.782  -4.148  5.513   -1.258 ORN 5  CB   polymer 1 1 39  ? ? ? 
PRD_001063 C28  C28  C 0 1 N N N 2.493   2.924  5.761  -3.221  6.332   -2.158 ORN 5  CG   polymer 1 1 40  ? ? ? 
PRD_001063 C29  C29  C 0 1 N N N 2.215   2.446  7.181  -2.713  5.451   -3.302 ORN 5  CD   polymer 1 1 41  ? ? ? 
PRD_001063 N8   N8   N 0 1 N N N 0.762   2.191  7.336  -1.823  6.237   -4.167 ORN 5  NE   polymer 1 1 42  ? ? ? 
PRD_001063 C30  C30  C 0 1 N N N 4.555   1.751  3.315  -5.647  5.634   0.729  ORN 5  C    polymer 1 1 43  ? ? ? 
PRD_001063 O6   O6   O 0 1 N N N 5.020   0.806  3.952  -5.866  6.016   1.866  ORN 5  O    polymer 1 1 44  ? ? ? 
PRD_001063 N9   N9   N 0 1 N N N 5.264   2.548  2.530  -6.315  4.566   0.229  DLY 6  N    polymer 1 1 45  ? ? ? 
PRD_001063 C31  C31  C 0 1 N N R 6.694   2.354  2.363  -6.945  3.631   1.184  DLY 6  CA   polymer 1 1 46  ? ? ? 
PRD_001063 C32  C32  C 0 1 N N N 6.937   1.273  1.307  -7.560  2.499   0.399  DLY 6  C    polymer 1 1 47  ? ? ? 
PRD_001063 O7   O7   O 0 1 N N N 6.314   1.285  0.246  -8.073  2.735   -0.679 DLY 6  O    polymer 1 1 48  ? ? ? 
PRD_001063 C33  C33  C 0 1 N N N 7.382   3.685  2.050  -5.874  3.079   2.128  DLY 6  CB   polymer 1 1 49  ? ? ? 
PRD_001063 C34  C34  C 0 1 N N N 8.291   4.116  3.203  -4.775  2.398   1.309  DLY 6  CG   polymer 1 1 50  ? ? ? 
PRD_001063 C35  C35  C 0 1 N N N 8.763   5.559  3.018  -3.672  1.905   2.248  DLY 6  CD   polymer 1 1 51  ? ? ? 
PRD_001063 C36  C36  C 0 1 N N N 7.821   6.539  3.720  -2.573  1.224   1.429  DLY 6  CE   polymer 1 1 52  ? ? ? 
PRD_001063 N10  N10  N 0 1 N N N 8.158   7.933  3.357  -1.514  0.751   2.330  DLY 6  NZ   polymer 1 1 53  ? ? ? 
PRD_001063 N11  N11  N 0 1 N N N 7.845   0.366  1.635  -7.565  1.238   0.903  ARG 7  N    polymer 1 1 54  ? ? ? 
PRD_001063 C37  C37  C 0 1 N N S 8.178   -0.720 0.728  -7.818  0.126   -0.038 ARG 7  CA   polymer 1 1 55  ? ? ? 
PRD_001063 C38  C38  C 0 1 N N N 7.190   -1.876 0.897  -7.772  -1.167  0.739  ARG 7  C    polymer 1 1 56  ? ? ? 
PRD_001063 O8   O8   O 0 1 N N N 7.412   -2.968 0.378  -7.659  -1.146  1.947  ARG 7  O    polymer 1 1 57  ? ? ? 
PRD_001063 C39  C39  C 0 1 N N N 9.598   -1.232 0.979  -6.723  0.104   -1.109 ARG 7  CB   polymer 1 1 58  ? ? ? 
PRD_001063 C40  C40  C 0 1 N N N 10.499  -0.966 -0.229 -6.826  1.365   -1.970 ARG 7  CG   polymer 1 1 59  ? ? ? 
PRD_001063 C41  C41  C 0 1 N N N 11.722  -1.885 -0.214 -5.852  1.260   -3.146 ARG 7  CD   polymer 1 1 60  ? ? ? 
PRD_001063 N12  N12  N 0 1 N N N 11.636  -2.859 -1.327 -5.951  2.467   -3.970 ARG 7  NE   polymer 1 1 61  ? ? ? 
PRD_001063 C42  C42  C 0 1 N N N 11.945  -2.575 -2.600 -5.169  2.599   -5.085 ARG 7  CZ   polymer 1 1 62  ? ? ? 
PRD_001063 N13  N13  N 0 1 N N N 12.362  -1.345 -2.928 -4.319  1.630   -5.421 ARG 7  NH1  polymer 1 1 63  ? ? ? 
PRD_001063 N14  N14  N 1 1 N N N 11.837  -3.521 -3.542 -5.259  3.696   -5.835 ARG 7  NH2  polymer 1 1 64  ? ? ? 
PRD_001063 N15  N15  N 0 1 N N N 6.120   -1.595 1.627  -7.859  -2.350  0.076  TRP 8  N    polymer 1 1 65  ? ? ? 
PRD_001063 C43  C43  C 0 1 N N S 5.097   -2.598 1.871  -7.707  -3.580  0.877  TRP 8  CA   polymer 1 1 66  ? ? ? 
PRD_001063 C44  C44  C 0 1 N N N 3.819   -2.153 1.156  -6.924  -4.585  0.069  TRP 8  C    polymer 1 1 67  ? ? ? 
PRD_001063 O9   O9   O 0 1 N N N 3.756   -1.070 0.582  -7.431  -5.125  -0.890 TRP 8  O    polymer 1 1 68  ? ? ? 
PRD_001063 C45  C45  C 0 1 N N N 4.896   -2.821 3.370  -9.085  -4.151  1.208  TRP 8  CB   polymer 1 1 69  ? ? ? 
PRD_001063 C46  C46  C 0 1 Y N N 4.118   -4.094 3.711  -9.829  -3.188  2.097  TRP 8  CG   polymer 1 1 70  ? ? ? 
PRD_001063 C47  C47  C 0 1 Y N N 4.515   -5.366 3.574  -9.886  -3.220  3.438  TRP 8  CD1  polymer 1 1 71  ? ? ? 
PRD_001063 C48  C48  C 0 1 Y N N 2.783   -4.165 4.256  -10.620 -2.034  1.663  TRP 8  CD2  polymer 1 1 72  ? ? ? 
PRD_001063 N16  N16  N 0 1 Y N N 3.538   -6.248 3.988  -10.655 -2.186  3.897  TRP 8  NE1  polymer 1 1 73  ? ? ? 
PRD_001063 C49  C49  C 0 1 Y N N 2.451   -5.495 4.415  -11.119 -1.441  2.836  TRP 8  CE2  polymer 1 1 74  ? ? ? 
PRD_001063 C50  C50  C 0 1 Y N N 1.885   -3.139 4.601  -10.930 -1.484  0.417  TRP 8  CE3  polymer 1 1 75  ? ? ? 
PRD_001063 C51  C51  C 0 1 Y N N 1.219   -5.921 4.925  -11.919 -0.306  2.740  TRP 8  CZ2  polymer 1 1 76  ? ? ? 
PRD_001063 C52  C52  C 0 1 Y N N 0.658   -3.582 5.109  -11.718 -0.370  0.346  TRP 8  CZ3  polymer 1 1 77  ? ? ? 
PRD_001063 C53  C53  C 0 1 Y N N 0.309   -4.918 5.276  -12.212 0.221   1.501  TRP 8  CH2  polymer 1 1 78  ? ? ? 
PRD_001063 N17  N17  N 0 1 N N N 2.778   -3.051 1.214  -5.644  -4.866  0.446  ORN 9  N    polymer 1 1 79  ? ? ? 
PRD_001063 C54  C54  C 0 1 N N S 1.487   -2.788 0.586  -4.897  -5.824  -0.393 ORN 9  CA   polymer 1 1 80  ? ? ? 
PRD_001063 C55  C55  C 0 1 N N N 1.670   -2.498 -0.913 -4.337  -5.097  -1.620 ORN 9  CB   polymer 1 1 81  ? ? ? 
PRD_001063 C56  C56  C 0 1 N N N 2.007   -3.746 -1.733 -5.493  -4.607  -2.494 ORN 9  CG   polymer 1 1 82  ? ? ? 
PRD_001063 C57  C57  C 0 1 N N N 2.939   -3.397 -2.888 -4.934  -3.880  -3.719 ORN 9  CD   polymer 1 1 83  ? ? ? 
PRD_001063 N18  N18  N 0 1 N N N 4.034   -4.394 -2.952 -6.044  -3.410  -4.558 ORN 9  NE   polymer 1 1 84  ? ? ? 
PRD_001063 C58  C58  C 0 1 N N N 0.637   -4.047 0.797  -3.754  -6.397  0.407  ORN 9  C    polymer 1 1 85  ? ? ? 
PRD_001063 O10  O10  O 0 1 N N N 1.058   -5.171 0.540  -3.552  -6.022  1.542  ORN 9  O    polymer 1 1 86  ? ? ? 
PRD_001063 N19  N19  N 0 1 N N N -0.630  -3.803 1.272  -2.961  -7.341  -0.166 DAB 10 N    polymer 1 1 87  ? ? ? 
PRD_001063 C59  C59  C 0 1 N N S -1.617  -4.857 1.491  -1.775  -7.790  0.589  DAB 10 CA   polymer 1 1 88  ? ? ? 
PRD_001063 C60  C60  C 0 1 N N N -2.864  -4.440 0.699  -0.556  -7.510  -0.254 DAB 10 C    polymer 1 1 89  ? ? ? 
PRD_001063 O11  O11  O 0 1 N N N -2.951  -3.250 0.396  -0.553  -7.812  -1.429 DAB 10 O    polymer 1 1 90  ? ? ? 
PRD_001063 C61  C61  C 0 1 N N N -1.994  -5.007 2.973  -1.875  -9.291  0.864  DAB 10 CB   polymer 1 1 91  ? ? ? 
PRD_001063 C62  C62  C 0 1 N N N -2.079  -6.460 3.417  -3.064  -9.562  1.788  DAB 10 CG   polymer 1 1 92  ? ? ? 
PRD_001063 N20  N20  N 0 1 N N N -2.949  -6.553 4.620  -3.161  -11.004 2.052  DAB 10 ND   polymer 1 1 93  ? ? ? 
PRD_001063 N21  N21  N 0 1 N N N -3.784  -5.352 0.425  0.536   -6.921  0.310  ALA 11 N    polymer 1 1 94  ? ? ? 
PRD_001063 C63  C63  C 0 1 N N S -5.004  -4.997 -0.279 1.605   -6.522  -0.627 ALA 11 CA   polymer 1 1 95  ? ? ? 
PRD_001063 C64  C64  C 0 1 N N N -6.162  -4.930 0.718  2.950   -6.623  0.047  ALA 11 C    polymer 1 1 96  ? ? ? 
PRD_001063 O12  O12  O 0 1 N N N -6.175  -5.657 1.709  3.041   -6.983  1.200  ALA 11 O    polymer 1 1 97  ? ? ? 
PRD_001063 C65  C65  C 0 1 N N N -5.258  -6.006 -1.401 1.368   -5.077  -1.072 ALA 11 CB   polymer 1 1 98  ? ? ? 
PRD_001063 N22  N22  N 0 1 N N N -7.107  -4.050 0.420  4.054   -6.298  -0.679 LYS 12 N    polymer 1 1 99  ? ? ? 
PRD_001063 C66  C66  C 0 1 N N S -8.267  -3.878 1.277  5.377   -6.448  -0.040 LYS 12 CA   polymer 1 1 100 ? ? ? 
PRD_001063 C67  C67  C 0 1 N N N -9.373  -3.166 0.497  6.275   -5.358  -0.565 LYS 12 C    polymer 1 1 101 ? ? ? 
PRD_001063 O13  O13  O 0 1 N N N -9.473  -1.941 0.414  5.869   -4.637  -1.459 LYS 12 O    polymer 1 1 102 ? ? ? 
PRD_001063 C68  C68  C 0 1 N N N -7.874  -3.166 2.574  5.949   -7.815  -0.430 LYS 12 CB   polymer 1 1 103 ? ? ? 
PRD_001063 C69  C69  C 0 1 N N N -8.546  -3.819 3.783  5.072   -8.921  0.159  LYS 12 CG   polymer 1 1 104 ? ? ? 
PRD_001063 C70  C70  C 0 1 N N N -7.527  -4.592 4.625  5.643   -10.286 -0.231 LYS 12 CD   polymer 1 1 105 ? ? ? 
PRD_001063 C71  C71  C 0 1 N N N -8.227  -5.438 5.690  4.766   -11.393 0.359  LYS 12 CE   polymer 1 1 106 ? ? ? 
PRD_001063 N23  N23  N 1 1 N N N -7.363  -5.587 6.883  5.314   -12.703 -0.016 LYS 12 NZ   polymer 1 1 107 ? ? ? 
PRD_001063 N24  N24  N 0 1 N N N -10.264 -3.989 -0.119 7.506   -5.157  -0.069 DPR 13 N    polymer 1 1 108 ? ? ? 
PRD_001063 C72  C72  C 0 1 N N R -11.500 -3.476 -0.782 8.511   -4.244  -0.636 DPR 13 CA   polymer 1 1 109 ? ? ? 
PRD_001063 C73  C73  C 0 1 N N N -12.244 -4.804 -1.045 9.883   -4.840  -0.288 DPR 13 CB   polymer 1 1 110 ? ? ? 
PRD_001063 C74  C74  C 0 1 N N N -11.141 -5.833 -1.304 9.622   -5.889  0.807  DPR 13 CG   polymer 1 1 111 ? ? ? 
PRD_001063 C75  C75  C 0 1 N N N -10.024 -5.432 -0.341 8.115   -5.791  1.104  DPR 13 CD   polymer 1 1 112 ? ? ? 
PRD_001063 C76  C76  C 0 1 N N N -11.258 -2.578 -2.050 8.370   -2.879  -0.015 DPR 13 C    polymer 1 1 113 ? ? ? 
PRD_001063 O14  O14  O 0 1 N N N -10.906 -3.055 -3.130 7.511   -2.682  0.822  DPR 13 O    polymer 1 1 114 ? ? ? 
PRD_001063 N25  N25  N 0 1 N N N -11.480 -1.257 -1.900 9.178   -1.877  -0.393 PRO 14 N    polymer 1 1 115 ? ? ? 
PRD_001063 C77  C77  C 0 1 N N S -11.473 -0.322 -3.056 9.275   -0.544  0.219  PRO 14 CA   polymer 1 1 116 ? ? ? 
PRD_001063 C78  C78  C 0 1 N N N -10.081 0.091  -3.647 8.337   0.411   -0.473 PRO 14 C    polymer 1 1 117 ? ? ? 
PRD_001063 O15  O15  O 0 1 N N N -9.951  1.113  -4.311 8.331   0.482   -1.684 PRO 14 O    polymer 1 1 118 ? ? ? 
PRD_001063 C79  C79  C 0 1 N N N -12.309 0.846  -2.487 10.725  -0.069  -0.004 PRO 14 CB   polymer 1 1 119 ? ? ? 
PRD_001063 C80  C80  C 0 1 N N N -12.132 0.788  -0.964 11.221  -0.877  -1.218 PRO 14 CG   polymer 1 1 120 ? ? ? 
PRD_001063 C81  C81  C 0 1 N N N -12.027 -0.704 -0.648 10.133  -1.920  -1.510 PRO 14 CD   polymer 1 1 121 ? ? ? 
PRD_001063 H1   H1   H 0 1 N N N -9.103  -1.396 -2.654 7.484   1.115   1.247  THR 1  H    polymer 1 1 122 ? ? ? 
PRD_001063 H2   H2   H 0 1 N N N -7.555  0.937  -3.405 7.155   2.545   -1.299 THR 1  HA   polymer 1 1 123 ? ? ? 
PRD_001063 H3   H3   H 0 1 N N N -8.421  0.791  -0.471 4.776   2.040   -1.555 THR 1  HB   polymer 1 1 124 ? ? ? 
PRD_001063 H4   H4   H 0 1 N N N -9.686  1.584  -2.804 4.310   1.644   0.754  THR 1  HG1  polymer 1 1 125 ? ? ? 
PRD_001063 H5   H5   H 0 0 N N N -7.721  3.172  -0.512 6.418   -0.504  -1.164 THR 1  HG21 polymer 1 1 126 ? ? ? 
PRD_001063 H6   H6   H 0 0 N N N -6.355  2.160  -1.093 4.927   -0.368  -2.128 THR 1  HG22 polymer 1 1 127 ? ? ? 
PRD_001063 H7   H7   H 0 0 N N N -7.367  3.065  -2.269 6.396   0.502   -2.633 THR 1  HG23 polymer 1 1 128 ? ? ? 
PRD_001063 H8   H8   H 0 1 N N N -5.667  1.027  -1.577 5.745   4.518   -1.040 TRP 2  H    polymer 1 1 129 ? ? ? 
PRD_001063 H9   H9   H 0 1 N N N -4.836  -1.686 -0.804 4.886   5.025   1.744  TRP 2  HA   polymer 1 1 130 ? ? ? 
PRD_001063 H10  H10  H 0 1 N N N -3.799  -0.296 -3.205 6.919   6.757   0.264  TRP 2  HB2  polymer 1 1 131 ? ? ? 
PRD_001063 H11  H11  H 0 1 N N N -2.540  -0.892 -2.071 6.109   7.215   1.781  TRP 2  HB3  polymer 1 1 132 ? ? ? 
PRD_001063 H12  H12  H 0 1 N N N -5.428  -2.258 -4.277 6.960   6.059   3.999  TRP 2  HD1  polymer 1 1 133 ? ? ? 
PRD_001063 H13  H13  H 0 1 N N N -5.028  -4.763 -4.754 8.937   4.553   4.559  TRP 2  HE1  polymer 1 1 134 ? ? ? 
PRD_001063 H14  H14  H 0 1 N N N -1.405  -2.864 -1.253 8.422   4.821   -0.735 TRP 2  HE3  polymer 1 1 135 ? ? ? 
PRD_001063 H15  H15  H 0 1 N N N -3.186  -6.752 -3.918 10.901  3.008   3.141  TRP 2  HZ2  polymer 1 1 136 ? ? ? 
PRD_001063 H16  H16  H 0 1 N N N -0.365  -5.118 -1.144 10.334  3.337   -1.075 TRP 2  HZ3  polymer 1 1 137 ? ? ? 
PRD_001063 H17  H17  H 0 1 N N N -1.193  -7.023 -2.416 11.568  2.433   0.850  TRP 2  HH2  polymer 1 1 138 ? ? ? 
PRD_001063 H18  H18  H 0 1 N N N -3.462  -1.665 0.867  2.706   5.667   1.365  LEU 3  H    polymer 1 1 139 ? ? ? 
PRD_001063 H19  H19  H 0 1 N N N -2.971  0.999  2.072  2.353   7.885   -0.534 LEU 3  HA   polymer 1 1 140 ? ? ? 
PRD_001063 H20  H20  H 0 1 N N N -3.003  -1.810 3.200  1.118   5.139   -1.033 LEU 3  HB2  polymer 1 1 141 ? ? ? 
PRD_001063 H21  H21  H 0 1 N N N -2.409  -0.385 4.118  0.659   6.627   -1.897 LEU 3  HB3  polymer 1 1 142 ? ? ? 
PRD_001063 H22  H22  H 0 1 N N N -5.159  -0.367 2.899  3.484   5.478   -1.806 LEU 3  HG   polymer 1 1 143 ? ? ? 
PRD_001063 H23  H23  H 0 0 N N N -6.088  -1.327 4.987  1.379   5.412   -4.015 LEU 3  HD11 polymer 1 1 144 ? ? ? 
PRD_001063 H24  H24  H 0 0 N N N -5.067  -2.499 4.087  3.057   4.836   -4.162 LEU 3  HD12 polymer 1 1 145 ? ? ? 
PRD_001063 H25  H25  H 0 0 N N N -4.421  -1.684 5.551  1.927   4.013   -3.060 LEU 3  HD13 polymer 1 1 146 ? ? ? 
PRD_001063 H26  H26  H 0 0 N N N -5.634  1.113  4.829  3.891   7.127   -3.613 LEU 3  HD21 polymer 1 1 147 ? ? ? 
PRD_001063 H27  H27  H 0 0 N N N -3.937  0.917  5.383  2.213   7.702   -3.466 LEU 3  HD22 polymer 1 1 148 ? ? ? 
PRD_001063 H28  H28  H 0 0 N N N -4.283  1.721  3.814  3.355   7.935   -2.121 LEU 3  HD23 polymer 1 1 149 ? ? ? 
PRD_001063 H29  H29  H 0 1 N N N -1.358  1.427  0.416  -0.273  8.329   -0.688 DAB 4  H    polymer 1 1 150 ? ? ? 
PRD_001063 H30  H30  H 0 1 N N N 1.214   -0.004 0.505  -1.410  7.493   1.946  DAB 4  HA   polymer 1 1 151 ? ? ? 
PRD_001063 H31  H31  H 0 1 N N N 0.138   2.445  -0.941 -1.545  10.255  0.656  DAB 4  HB2  polymer 1 1 152 ? ? ? 
PRD_001063 H32  H32  H 0 1 N N N 1.909   2.178  -0.809 -2.466  9.762   2.097  DAB 4  HB3  polymer 1 1 153 ? ? ? 
PRD_001063 H33  H33  H 0 1 N N N 1.703   0.017  -1.940 -0.345  9.270   3.284  DAB 4  HG2  polymer 1 1 154 ? ? ? 
PRD_001063 H34  H34  H 0 1 N N N -0.085  0.183  -1.989 0.576   9.764   1.843  DAB 4  HG3  polymer 1 1 155 ? ? ? 
PRD_001063 H35  H35  H 0 1 N N N 0.940   0.890  -4.046 0.378   11.560  3.431  DAB 4  HD1  polymer 1 1 156 ? ? ? 
PRD_001063 H36  H36  H 0 1 N N N 0.217   2.161  -3.319 -0.472  11.946  2.055  DAB 4  HD2  polymer 1 1 157 ? ? ? 
PRD_001063 H37  H37  H 0 1 N N N 2.721   0.411  2.157  -3.323  6.323   1.576  ORN 5  H    polymer 1 1 158 ? ? ? 
PRD_001063 H38  H38  H 0 1 N N N 2.936   3.184  3.224  -5.126  7.288   -0.520 ORN 5  HA   polymer 1 1 159 ? ? ? 
PRD_001063 H39  H39  H 0 1 N N N 1.462   1.395  4.653  -3.601  4.665   -0.847 ORN 5  HB2  polymer 1 1 160 ? ? ? 
PRD_001063 H40  H40  H 0 1 N N N 3.108   0.938  5.211  -4.995  5.152   -1.841 ORN 5  HB3  polymer 1 1 161 ? ? ? 
PRD_001063 H41  H41  H 0 1 N N N 3.475   3.420  5.733  -3.768  7.180   -2.569 ORN 5  HG2  polymer 1 1 162 ? ? ? 
PRD_001063 H42  H42  H 0 1 N N N 1.712   3.639  5.462  -2.374  6.694   -1.575 ORN 5  HG3  polymer 1 1 163 ? ? ? 
PRD_001063 H43  H43  H 0 1 N N N 2.774   1.518  7.372  -2.165  4.603   -2.891 ORN 5  HD2  polymer 1 1 164 ? ? ? 
PRD_001063 H44  H44  H 0 1 N N N 2.531   3.219  7.897  -3.560  5.089   -3.885 ORN 5  HD3  polymer 1 1 165 ? ? ? 
PRD_001063 H45  H45  H 0 1 N N N 0.576   1.877  8.267  -1.474  5.677   -4.930 ORN 5  HE1  polymer 1 1 166 ? ? ? 
PRD_001063 H46  H46  H 0 1 N Y N 0.255   3.035  7.161  -2.288  7.065   -4.508 ORN 5  HE2  polymer 1 1 167 ? ? ? 
PRD_001063 H47  H47  H 0 1 N N N 4.808   3.294  2.045  -6.415  4.414   -0.727 DLY 6  H    polymer 1 1 168 ? ? ? 
PRD_001063 H48  H48  H 0 1 N N N 7.107   1.985  3.313  -7.714  4.145   1.754  DLY 6  HA   polymer 1 1 169 ? ? ? 
PRD_001063 H49  H49  H 0 1 N N N 7.987   3.572  1.138  -5.444  3.896   2.706  DLY 6  HB2  polymer 1 1 170 ? ? ? 
PRD_001063 H50  H50  H 0 1 N N N 6.615   4.457  1.888  -6.326  2.353   2.804  DLY 6  HB3  polymer 1 1 171 ? ? ? 
PRD_001063 H51  H51  H 0 1 N N N 7.734   4.038  4.149  -5.197  1.551   0.768  DLY 6  HG2  polymer 1 1 172 ? ? ? 
PRD_001063 H52  H52  H 0 1 N N N 9.168   3.452  3.238  -4.357  3.111   0.599  DLY 6  HG3  polymer 1 1 173 ? ? ? 
PRD_001063 H53  H53  H 0 1 N N N 9.773   5.664  3.442  -3.250  2.752   2.789  DLY 6  HD2  polymer 1 1 174 ? ? ? 
PRD_001063 H54  H54  H 0 1 N N N 8.790   5.793  1.944  -4.091  1.192   2.958  DLY 6  HD3  polymer 1 1 175 ? ? ? 
PRD_001063 H55  H55  H 0 1 N N N 6.785   6.326  3.416  -2.995  0.378   0.888  DLY 6  HE2  polymer 1 1 176 ? ? ? 
PRD_001063 H56  H56  H 0 1 N N N 7.916   6.415  4.809  -2.154  1.938   0.719  DLY 6  HE3  polymer 1 1 177 ? ? ? 
PRD_001063 H57  H57  H 0 1 N N N 7.534   8.560  3.824  -1.889  0.138   3.039  DLY 6  HZ1  polymer 1 1 178 ? ? ? 
PRD_001063 H58  H58  H 0 1 N N N 9.098   8.131  3.634  -0.775  0.298   1.814  DLY 6  HZ2  polymer 1 1 179 ? ? ? 
PRD_001063 H59  H59  H 0 1 N N N 8.308   0.429  2.519  -7.437  1.053   1.851  ARG 7  H    polymer 1 1 180 ? ? ? 
PRD_001063 H60  H60  H 0 1 N N N 8.117   -0.361 -0.310 -8.792  0.242   -0.505 ARG 7  HA   polymer 1 1 181 ? ? ? 
PRD_001063 H61  H61  H 0 1 N N N 10.015  -0.719 1.858  -5.745  0.071   -0.628 ARG 7  HB2  polymer 1 1 182 ? ? ? 
PRD_001063 H62  H62  H 0 1 N N N 9.562   -2.315 1.169  -6.848  -0.777  -1.738 ARG 7  HB3  polymer 1 1 183 ? ? ? 
PRD_001063 H63  H63  H 0 1 N N N 9.926   -1.144 -1.151 -7.843  1.464   -2.348 ARG 7  HG2  polymer 1 1 184 ? ? ? 
PRD_001063 H64  H64  H 0 1 N N N 10.835  0.081  -0.203 -6.575  2.238   -1.367 ARG 7  HG3  polymer 1 1 185 ? ? ? 
PRD_001063 H65  H65  H 0 1 N N N 12.634  -1.280 -0.328 -4.835  1.160   -2.767 ARG 7  HD2  polymer 1 1 186 ? ? ? 
PRD_001063 H66  H66  H 0 1 N N N 11.759  -2.427 0.743  -6.103  0.387   -3.748 ARG 7  HD3  polymer 1 1 187 ? ? ? 
PRD_001063 H67  H67  H 0 1 N N N 11.328  -3.787 -1.115 -6.570  3.172   -3.725 ARG 7  HE   polymer 1 1 188 ? ? ? 
PRD_001063 H68  H68  H 0 0 N N N 12.593  -1.132 -3.877 -4.254  0.831   -4.875 ARG 7  HH11 polymer 1 1 189 ? ? ? 
PRD_001063 H69  H69  H 0 0 N N N 12.442  -0.640 -2.224 -3.765  1.724   -6.212 ARG 7  HH12 polymer 1 1 190 ? ? ? 
PRD_001063 H70  H70  H 0 0 N N N 12.068  -3.310 -4.492 -5.878  4.401   -5.590 ARG 7  HH21 polymer 1 1 191 ? ? ? 
PRD_001063 H71  H71  H 0 0 N N N 11.526  -4.439 -3.296 -4.705  3.790   -6.625 ARG 7  HH22 polymer 1 1 192 ? ? ? 
PRD_001063 H72  H72  H 0 1 N N N 6.015   -0.680 2.016  -8.019  -2.393  -0.880 TRP 8  H    polymer 1 1 193 ? ? ? 
PRD_001063 H73  H73  H 0 1 N N N 5.419   -3.551 1.427  -7.169  -3.358  1.798  TRP 8  HA   polymer 1 1 194 ? ? ? 
PRD_001063 H74  H74  H 0 1 N N N 5.886   -2.882 3.846  -9.647  -4.302  0.286  TRP 8  HB2  polymer 1 1 195 ? ? ? 
PRD_001063 H75  H75  H 0 1 N N N 4.346   -1.960 3.777  -8.969  -5.105  1.723  TRP 8  HB3  polymer 1 1 196 ? ? ? 
PRD_001063 H76  H76  H 0 1 N N N 5.479   -5.664 3.188  -9.399  -3.955  4.062  TRP 8  HD1  polymer 1 1 197 ? ? ? 
PRD_001063 H77  H77  H 0 1 N N N 3.601   -7.246 3.982  -10.842 -2.003  4.831  TRP 8  HE1  polymer 1 1 198 ? ? ? 
PRD_001063 H78  H78  H 0 1 N N N 2.123   -2.092 4.483  -10.549 -1.936  -0.486 TRP 8  HE3  polymer 1 1 199 ? ? ? 
PRD_001063 H79  H79  H 0 1 N N N 0.983   -6.969 5.041  -12.309 0.159   3.633  TRP 8  HZ2  polymer 1 1 200 ? ? ? 
PRD_001063 H80  H80  H 0 1 N N N -0.068  -2.834 5.391  -11.957 0.056   -0.618 TRP 8  HZ3  polymer 1 1 201 ? ? ? 
PRD_001063 H81  H81  H 0 1 N N N -0.660  -5.180 5.675  -12.833 1.101   1.428  TRP 8  HH2  polymer 1 1 202 ? ? ? 
PRD_001063 H82  H82  H 0 1 N N N 2.911   -3.913 1.703  -5.245  -4.451  1.228  ORN 9  H    polymer 1 1 203 ? ? ? 
PRD_001063 H83  H83  H 0 1 N N N 0.994   -1.930 1.066  -5.555  -6.627  -0.716 ORN 9  HA   polymer 1 1 204 ? ? ? 
PRD_001063 H84  H84  H 0 1 N N N 0.736   -2.066 -1.302 -3.740  -4.244  -1.296 ORN 9  HB2  polymer 1 1 205 ? ? ? 
PRD_001063 H85  H85  H 0 1 N N N 2.487   -1.771 -1.031 -3.712  -5.781  -2.194 ORN 9  HB3  polymer 1 1 206 ? ? ? 
PRD_001063 H86  H86  H 0 1 N N N 2.499   -4.484 -1.082 -6.090  -5.459  -2.818 ORN 9  HG2  polymer 1 1 207 ? ? ? 
PRD_001063 H87  H87  H 0 1 N N N 1.078   -4.175 -2.136 -6.118  -3.923  -1.920 ORN 9  HG3  polymer 1 1 208 ? ? ? 
PRD_001063 H88  H88  H 0 1 N N N 2.375   -3.410 -3.832 -4.337  -3.028  -3.395 ORN 9  HD2  polymer 1 1 209 ? ? ? 
PRD_001063 H89  H89  H 0 1 N N N 3.363   -2.395 -2.728 -4.309  -4.564  -4.293 ORN 9  HD3  polymer 1 1 210 ? ? ? 
PRD_001063 H90  H90  H 0 1 N N N 4.647   -4.168 -3.709 -5.701  -2.927  -5.375 ORN 9  HE1  polymer 1 1 211 ? ? ? 
PRD_001063 H91  H91  H 0 1 N Y N 4.546   -4.382 -2.093 -6.650  -4.174  -4.819 ORN 9  HE2  polymer 1 1 212 ? ? ? 
PRD_001063 H92  H92  H 0 1 N N N -0.888  -2.859 1.477  -3.169  -7.710  -1.040 DAB 10 H    polymer 1 1 213 ? ? ? 
PRD_001063 H93  H93  H 0 1 N N N -1.245  -5.819 1.109  -1.698  -7.246  1.528  DAB 10 HA   polymer 1 1 214 ? ? ? 
PRD_001063 H94  H94  H 0 1 N N N -1.233  -4.498 3.582  -2.016  -9.824  -0.076 DAB 10 HB2  polymer 1 1 215 ? ? ? 
PRD_001063 H95  H95  H 0 1 N N N -2.973  -4.532 3.136  -0.958  -9.635  1.342  DAB 10 HB3  polymer 1 1 216 ? ? ? 
PRD_001063 H96  H96  H 0 1 N N N -2.506  -7.068 2.606  -2.923  -9.029  2.728  DAB 10 HG2  polymer 1 1 217 ? ? ? 
PRD_001063 H97  H97  H 0 1 N N N -1.072  -6.830 3.661  -3.981  -9.218  1.309  DAB 10 HG3  polymer 1 1 218 ? ? ? 
PRD_001063 H98  H98  H 0 1 N N N -3.008  -7.506 4.916  -3.939  -11.208 2.660  DAB 10 HD1  polymer 1 1 219 ? ? ? 
PRD_001063 H99  H99  H 0 1 N N N -2.560  -5.999 5.356  -3.228  -11.525 1.191  DAB 10 HD2  polymer 1 1 220 ? ? ? 
PRD_001063 H100 H100 H 0 1 N N N -3.637  -6.300 0.707  0.602   -6.771  1.266  ALA 11 H    polymer 1 1 221 ? ? ? 
PRD_001063 H101 H101 H 0 1 N N N -4.883  -4.002 -0.733 1.594   -7.176  -1.499 ALA 11 HA   polymer 1 1 222 ? ? ? 
PRD_001063 H102 H102 H 0 1 N N N -6.182  -5.737 -1.934 1.381   -4.422  -0.201 ALA 11 HB1  polymer 1 1 223 ? ? ? 
PRD_001063 H103 H103 H 0 1 N N N -4.412  -5.993 -2.104 2.155   -4.777  -1.764 ALA 11 HB2  polymer 1 1 224 ? ? ? 
PRD_001063 H104 H104 H 0 1 N N N -5.362  -7.013 -0.971 0.400   -5.004  -1.568 ALA 11 HB3  polymer 1 1 225 ? ? ? 
PRD_001063 H105 H105 H 0 1 N N N -7.020  -3.496 -0.408 3.980   -5.989  -1.597 LYS 12 H    polymer 1 1 226 ? ? ? 
PRD_001063 H106 H106 H 0 1 N N N -8.646  -4.874 1.551  5.285   -6.375  1.037  LYS 12 HA   polymer 1 1 227 ? ? ? 
PRD_001063 H107 H107 H 0 1 N N N -6.782  -3.219 2.697  5.966   -7.904  -1.516 LYS 12 HB2  polymer 1 1 228 ? ? ? 
PRD_001063 H108 H108 H 0 1 N N N -8.185  -2.113 2.515  6.963   -7.909  -0.041 LYS 12 HB3  polymer 1 1 229 ? ? ? 
PRD_001063 H109 H109 H 0 1 N N N -9.007  -3.037 4.404  5.054   -8.832  1.245  LYS 12 HG2  polymer 1 1 230 ? ? ? 
PRD_001063 H110 H110 H 0 1 N N N -9.323  -4.514 3.431  4.058   -8.827  -0.230 LYS 12 HG3  polymer 1 1 231 ? ? ? 
PRD_001063 H111 H111 H 0 1 N N N -6.943  -5.253 3.967  5.660   -10.376 -1.317 LYS 12 HD2  polymer 1 1 232 ? ? ? 
PRD_001063 H112 H112 H 0 1 N N N -6.852  -3.877 5.119  6.657   -10.380 0.158  LYS 12 HD3  polymer 1 1 233 ? ? ? 
PRD_001063 H113 H113 H 0 1 N N N -9.167  -4.947 5.983  4.748   -11.303 1.445  LYS 12 HE2  polymer 1 1 234 ? ? ? 
PRD_001063 H114 H114 H 0 1 N N N -8.447  -6.433 5.275  3.752   -11.299 -0.030 LYS 12 HE3  polymer 1 1 235 ? ? ? 
PRD_001063 H115 H115 H 0 1 N N N -7.834  -6.142 7.569  4.736   -13.433 0.373  LYS 12 HZ1  polymer 1 1 236 ? ? ? 
PRD_001063 H116 H116 H 0 1 N N N -6.508  -6.035 6.621  5.331   -12.787 -1.021 LYS 12 HZ2  polymer 1 1 237 ? ? ? 
PRD_001063 H117 H117 H 0 1 N N N -7.163  -4.684 7.264  6.253   -12.790 0.344  LYS 12 HZ3  polymer 1 1 238 ? ? ? 
PRD_001063 H118 H118 H 0 1 N N N -12.081 -2.890 -0.055 8.392   -4.183  -1.714 DPR 13 HA   polymer 1 1 239 ? ? ? 
PRD_001063 H119 H119 H 0 1 N N N -12.843 -5.092 -0.168 10.305  -5.326  -1.168 DPR 13 HB2  polymer 1 1 240 ? ? ? 
PRD_001063 H120 H120 H 0 1 N N N -12.900 -4.712 -1.923 10.551  -4.067  0.079  DPR 13 HB3  polymer 1 1 241 ? ? ? 
PRD_001063 H121 H121 H 0 1 N N N -11.497 -6.851 -1.087 9.857   -6.884  0.432  DPR 13 HG2  polymer 1 1 242 ? ? ? 
PRD_001063 H122 H122 H 0 1 N N N -10.795 -5.781 -2.347 10.203  -5.667  1.698  DPR 13 HG3  polymer 1 1 243 ? ? ? 
PRD_001063 H123 H123 H 0 1 N N N -9.035  -5.602 -0.792 7.952   -5.167  1.982  DPR 13 HD2  polymer 1 1 244 ? ? ? 
PRD_001063 H124 H124 H 0 1 N N N -10.097 -5.993 0.602  7.708   -6.782  1.268  DPR 13 HD3  polymer 1 1 245 ? ? ? 
PRD_001063 H125 H125 H 0 1 N N N -12.053 -0.778 -3.872 9.060   -0.592  1.278  PRO 14 HA   polymer 1 1 246 ? ? ? 
PRD_001063 H126 H126 H 0 1 N N N -11.941 1.806  -2.879 10.747  0.996   -0.224 PRO 14 HB2  polymer 1 1 247 ? ? ? 
PRD_001063 H127 H127 H 0 1 N N N -13.369 0.723  -2.754 11.334  -0.292  0.871  PRO 14 HB3  polymer 1 1 248 ? ? ? 
PRD_001063 H128 H128 H 0 1 N N N -11.216 1.316  -0.659 11.350  -0.219  -2.077 PRO 14 HG2  polymer 1 1 249 ? ? ? 
PRD_001063 H129 H129 H 0 1 N N N -12.999 1.233  -0.454 12.161  -1.373  -0.979 PRO 14 HG3  polymer 1 1 250 ? ? ? 
PRD_001063 H130 H130 H 0 1 N N N -13.014 -1.133 -0.422 10.578  -2.910  -1.587 PRO 14 HD2  polymer 1 1 251 ? ? ? 
PRD_001063 H131 H131 H 0 1 N N N -11.346 -0.884 0.197  9.619   -1.666  -2.438 PRO 14 HD3  polymer 1 1 252 ? ? ? 
# 
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_001063 N1  C1   SING N N 1   
PRD_001063 N1  H1   SING N N 2   
PRD_001063 C1  C2   SING N N 3   
PRD_001063 C1  C3   SING N N 4   
PRD_001063 C1  H2   SING N N 5   
PRD_001063 C2  O1   DOUB N N 6   
PRD_001063 C3  O2   SING N N 7   
PRD_001063 C3  C4   SING N N 8   
PRD_001063 C3  H3   SING N N 9   
PRD_001063 O2  H4   SING N N 10  
PRD_001063 C4  H5   SING N N 11  
PRD_001063 C4  H6   SING N N 12  
PRD_001063 C4  H7   SING N N 13  
PRD_001063 N2  C5   SING N N 14  
PRD_001063 N2  H8   SING N N 15  
PRD_001063 C5  C6   SING N N 16  
PRD_001063 C5  C7   SING N N 17  
PRD_001063 C5  H9   SING N N 18  
PRD_001063 C6  O3   DOUB N N 19  
PRD_001063 C7  C8   SING N N 20  
PRD_001063 C7  H10  SING N N 21  
PRD_001063 C7  H11  SING N N 22  
PRD_001063 C8  C9   DOUB Y N 23  
PRD_001063 C8  C10  SING Y N 24  
PRD_001063 C9  N3   SING Y N 25  
PRD_001063 C9  H12  SING N N 26  
PRD_001063 C10 C11  DOUB Y N 27  
PRD_001063 C10 C12  SING Y N 28  
PRD_001063 N3  C11  SING Y N 29  
PRD_001063 N3  H13  SING N N 30  
PRD_001063 C11 C13  SING Y N 31  
PRD_001063 C12 C14  DOUB Y N 32  
PRD_001063 C12 H14  SING N N 33  
PRD_001063 C13 C15  DOUB Y N 34  
PRD_001063 C13 H15  SING N N 35  
PRD_001063 C14 C15  SING Y N 36  
PRD_001063 C14 H16  SING N N 37  
PRD_001063 C15 H17  SING N N 38  
PRD_001063 N4  C16  SING N N 39  
PRD_001063 N4  H18  SING N N 40  
PRD_001063 C16 C17  SING N N 41  
PRD_001063 C16 C18  SING N N 42  
PRD_001063 C16 H19  SING N N 43  
PRD_001063 C17 O4   DOUB N N 44  
PRD_001063 C18 C19  SING N N 45  
PRD_001063 C18 H20  SING N N 46  
PRD_001063 C18 H21  SING N N 47  
PRD_001063 C19 C20  SING N N 48  
PRD_001063 C19 C21  SING N N 49  
PRD_001063 C19 H22  SING N N 50  
PRD_001063 C20 H23  SING N N 51  
PRD_001063 C20 H24  SING N N 52  
PRD_001063 C20 H25  SING N N 53  
PRD_001063 C21 H26  SING N N 54  
PRD_001063 C21 H27  SING N N 55  
PRD_001063 C21 H28  SING N N 56  
PRD_001063 N5  C22  SING N N 57  
PRD_001063 N5  H29  SING N N 58  
PRD_001063 C22 C23  SING N N 59  
PRD_001063 C22 C24  SING N N 60  
PRD_001063 C22 H30  SING N N 61  
PRD_001063 C23 O5   DOUB N N 62  
PRD_001063 C24 C25  SING N N 63  
PRD_001063 C24 H31  SING N N 64  
PRD_001063 C24 H32  SING N N 65  
PRD_001063 C25 N6   SING N N 66  
PRD_001063 C25 H33  SING N N 67  
PRD_001063 C25 H34  SING N N 68  
PRD_001063 N6  H35  SING N N 69  
PRD_001063 N6  H36  SING N N 70  
PRD_001063 N7  C26  SING N N 71  
PRD_001063 N7  H37  SING N N 72  
PRD_001063 C26 C27  SING N N 73  
PRD_001063 C26 C30  SING N N 74  
PRD_001063 C26 H38  SING N N 75  
PRD_001063 C27 C28  SING N N 76  
PRD_001063 C27 H39  SING N N 77  
PRD_001063 C27 H40  SING N N 78  
PRD_001063 C28 C29  SING N N 79  
PRD_001063 C28 H41  SING N N 80  
PRD_001063 C28 H42  SING N N 81  
PRD_001063 C29 N8   SING N N 82  
PRD_001063 C29 H43  SING N N 83  
PRD_001063 C29 H44  SING N N 84  
PRD_001063 N8  H45  SING N N 85  
PRD_001063 N8  H46  SING N N 86  
PRD_001063 C30 O6   DOUB N N 87  
PRD_001063 N9  C31  SING N N 88  
PRD_001063 N9  H47  SING N N 89  
PRD_001063 C31 C32  SING N N 90  
PRD_001063 C31 C33  SING N N 91  
PRD_001063 C31 H48  SING N N 92  
PRD_001063 C32 O7   DOUB N N 93  
PRD_001063 C33 C34  SING N N 94  
PRD_001063 C33 H49  SING N N 95  
PRD_001063 C33 H50  SING N N 96  
PRD_001063 C34 C35  SING N N 97  
PRD_001063 C34 H51  SING N N 98  
PRD_001063 C34 H52  SING N N 99  
PRD_001063 C35 C36  SING N N 100 
PRD_001063 C35 H53  SING N N 101 
PRD_001063 C35 H54  SING N N 102 
PRD_001063 C36 N10  SING N N 103 
PRD_001063 C36 H55  SING N N 104 
PRD_001063 C36 H56  SING N N 105 
PRD_001063 N10 H57  SING N N 106 
PRD_001063 N10 H58  SING N N 107 
PRD_001063 N11 C37  SING N N 108 
PRD_001063 N11 H59  SING N N 109 
PRD_001063 C37 C38  SING N N 110 
PRD_001063 C37 C39  SING N N 111 
PRD_001063 C37 H60  SING N N 112 
PRD_001063 C38 O8   DOUB N N 113 
PRD_001063 C39 C40  SING N N 114 
PRD_001063 C39 H61  SING N N 115 
PRD_001063 C39 H62  SING N N 116 
PRD_001063 C40 C41  SING N N 117 
PRD_001063 C40 H63  SING N N 118 
PRD_001063 C40 H64  SING N N 119 
PRD_001063 C41 N12  SING N N 120 
PRD_001063 C41 H65  SING N N 121 
PRD_001063 C41 H66  SING N N 122 
PRD_001063 N12 C42  SING N N 123 
PRD_001063 N12 H67  SING N N 124 
PRD_001063 C42 N13  SING N N 125 
PRD_001063 C42 N14  DOUB N N 126 
PRD_001063 N13 H68  SING N N 127 
PRD_001063 N13 H69  SING N N 128 
PRD_001063 N14 H70  SING N N 129 
PRD_001063 N14 H71  SING N N 130 
PRD_001063 N15 C43  SING N N 131 
PRD_001063 N15 H72  SING N N 132 
PRD_001063 C43 C44  SING N N 133 
PRD_001063 C43 C45  SING N N 134 
PRD_001063 C43 H73  SING N N 135 
PRD_001063 C44 O9   DOUB N N 136 
PRD_001063 C45 C46  SING N N 137 
PRD_001063 C45 H74  SING N N 138 
PRD_001063 C45 H75  SING N N 139 
PRD_001063 C46 C47  DOUB Y N 140 
PRD_001063 C46 C48  SING Y N 141 
PRD_001063 C47 N16  SING Y N 142 
PRD_001063 C47 H76  SING N N 143 
PRD_001063 C48 C49  DOUB Y N 144 
PRD_001063 C48 C50  SING Y N 145 
PRD_001063 N16 C49  SING Y N 146 
PRD_001063 N16 H77  SING N N 147 
PRD_001063 C49 C51  SING Y N 148 
PRD_001063 C50 C52  DOUB Y N 149 
PRD_001063 C50 H78  SING N N 150 
PRD_001063 C51 C53  DOUB Y N 151 
PRD_001063 C51 H79  SING N N 152 
PRD_001063 C52 C53  SING Y N 153 
PRD_001063 C52 H80  SING N N 154 
PRD_001063 C53 H81  SING N N 155 
PRD_001063 N17 C54  SING N N 156 
PRD_001063 N17 H82  SING N N 157 
PRD_001063 C54 C55  SING N N 158 
PRD_001063 C54 C58  SING N N 159 
PRD_001063 C54 H83  SING N N 160 
PRD_001063 C55 C56  SING N N 161 
PRD_001063 C55 H84  SING N N 162 
PRD_001063 C55 H85  SING N N 163 
PRD_001063 C56 C57  SING N N 164 
PRD_001063 C56 H86  SING N N 165 
PRD_001063 C56 H87  SING N N 166 
PRD_001063 C57 N18  SING N N 167 
PRD_001063 C57 H88  SING N N 168 
PRD_001063 C57 H89  SING N N 169 
PRD_001063 N18 H90  SING N N 170 
PRD_001063 N18 H91  SING N N 171 
PRD_001063 C58 O10  DOUB N N 172 
PRD_001063 N19 C59  SING N N 173 
PRD_001063 N19 H92  SING N N 174 
PRD_001063 C59 C60  SING N N 175 
PRD_001063 C59 C61  SING N N 176 
PRD_001063 C59 H93  SING N N 177 
PRD_001063 C60 O11  DOUB N N 178 
PRD_001063 C61 C62  SING N N 179 
PRD_001063 C61 H94  SING N N 180 
PRD_001063 C61 H95  SING N N 181 
PRD_001063 C62 N20  SING N N 182 
PRD_001063 C62 H96  SING N N 183 
PRD_001063 C62 H97  SING N N 184 
PRD_001063 N20 H98  SING N N 185 
PRD_001063 N20 H99  SING N N 186 
PRD_001063 N21 C63  SING N N 187 
PRD_001063 N21 H100 SING N N 188 
PRD_001063 C63 C64  SING N N 189 
PRD_001063 C63 C65  SING N N 190 
PRD_001063 C63 H101 SING N N 191 
PRD_001063 C64 O12  DOUB N N 192 
PRD_001063 C65 H102 SING N N 193 
PRD_001063 C65 H103 SING N N 194 
PRD_001063 C65 H104 SING N N 195 
PRD_001063 N22 C66  SING N N 196 
PRD_001063 N22 H105 SING N N 197 
PRD_001063 C66 C67  SING N N 198 
PRD_001063 C66 C68  SING N N 199 
PRD_001063 C66 H106 SING N N 200 
PRD_001063 C67 O13  DOUB N N 201 
PRD_001063 C68 C69  SING N N 202 
PRD_001063 C68 H107 SING N N 203 
PRD_001063 C68 H108 SING N N 204 
PRD_001063 C69 C70  SING N N 205 
PRD_001063 C69 H109 SING N N 206 
PRD_001063 C69 H110 SING N N 207 
PRD_001063 C70 C71  SING N N 208 
PRD_001063 C70 H111 SING N N 209 
PRD_001063 C70 H112 SING N N 210 
PRD_001063 C71 N23  SING N N 211 
PRD_001063 C71 H113 SING N N 212 
PRD_001063 C71 H114 SING N N 213 
PRD_001063 N23 H115 SING N N 214 
PRD_001063 N23 H116 SING N N 215 
PRD_001063 N23 H117 SING N N 216 
PRD_001063 N24 C72  SING N N 217 
PRD_001063 N24 C75  SING N N 218 
PRD_001063 C72 C73  SING N N 219 
PRD_001063 C72 C76  SING N N 220 
PRD_001063 C72 H118 SING N N 221 
PRD_001063 C73 C74  SING N N 222 
PRD_001063 C73 H119 SING N N 223 
PRD_001063 C73 H120 SING N N 224 
PRD_001063 C74 C75  SING N N 225 
PRD_001063 C74 H121 SING N N 226 
PRD_001063 C74 H122 SING N N 227 
PRD_001063 C75 H123 SING N N 228 
PRD_001063 C75 H124 SING N N 229 
PRD_001063 C76 O14  DOUB N N 230 
PRD_001063 N25 C77  SING N N 231 
PRD_001063 N25 C81  SING N N 232 
PRD_001063 C77 C78  SING N N 233 
PRD_001063 C77 C79  SING N N 234 
PRD_001063 C77 H125 SING N N 235 
PRD_001063 C78 O15  DOUB N N 236 
PRD_001063 C79 C80  SING N N 237 
PRD_001063 C79 H126 SING N N 238 
PRD_001063 C79 H127 SING N N 239 
PRD_001063 C80 C81  SING N N 240 
PRD_001063 C80 H128 SING N N 241 
PRD_001063 C80 H129 SING N N 242 
PRD_001063 C81 H130 SING N N 243 
PRD_001063 C81 H131 SING N N 244 
PRD_001063 N1  C78  SING N N 245 
PRD_001063 C2  N2   SING N N 246 
PRD_001063 C6  N4   SING N N 247 
PRD_001063 C17 N5   SING N N 248 
PRD_001063 C23 N7   SING N N 249 
PRD_001063 C30 N9   SING N N 250 
PRD_001063 C32 N11  SING N N 251 
PRD_001063 C38 N15  SING N N 252 
PRD_001063 C44 N17  SING N N 253 
PRD_001063 C58 N19  SING N N 254 
PRD_001063 C60 N21  SING N N 255 
PRD_001063 C64 N22  SING N N 256 
PRD_001063 C67 N24  SING N N 257 
PRD_001063 C76 N25  SING N N 258 
# 
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_001063 SMILES           ACDLabs              12.01 "Too many bonds"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
PRD_001063 InChI            InChI                1.03  "InChI=1S/C81H129N25O15/c1-45(2)40-61-74(115)99-59(30-36-87)73(114)95-55(24-13-33-84)70(111)94-54(22-9-11-31-82)69(110)96-57(26-15-37-90-81(88)89)72(113)102-62(41-48-43-91-52-20-7-5-18-50(48)52)75(116)97-56(25-14-34-85)71(112)98-58(29-35-86)68(109)93-46(3)67(108)100-60(23-10-12-32-83)79(120)106-39-17-28-65(106)80(121)105-38-16-27-64(105)77(118)104-66(47(4)107)78(119)103-63(76(117)101-61)42-49-44-92-53-21-8-6-19-51(49)53/h5-8,18-21,43-47,54-66,91-92,107H,9-17,22-42,82-87H2,1-4H3,(H,93,109)(H,94,111)(H,95,114)(H,96,110)(H,97,116)(H,98,112)(H,99,115)(H,100,108)(H,101,117)(H,102,113)(H,103,119)(H,104,118)(H4,88,89,90)/p+2/t46-,47+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-/m0/s1" 
PRD_001063 InChIKey         InChI                1.03  XVVQNKJXRYRKQK-XQPMMZTCSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_001063 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_001063 SMILES           CACTVS               3.370 "CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](NC(=O)[CH]4CCCN4C(=O)[CH]5CCCN5C(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC(=O)[CH](CCN)NC(=O)[CH](CCCN)NC(=O)[CH](Cc6c[nH]c7ccccc67)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCCN)NC(=O)[CH](CCCN)NC(=O)[CH](CCN)NC1=O)[CH](C)O"                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_001063 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCCN)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCCN)CCCN)CCN)CC(C)C)Cc6c[nH]c7c6cccc7)[C@@H](C)O)CCCC[NH3+]"                                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_001063 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCN)CCCN)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)CCCCN)CCCN)CCN)CC(C)C)Cc6c[nH]c7c6cccc7)C(C)O)CCCC[NH3+]"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001063 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "[amino({3-[(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-29-(4-aminobutyl)-17,35-bis(2-aminoethyl)-20,32-bis(3-aminopropyl)-11-(4-ammoniobutyl)-44-[(1R)-1-hydroxyethyl]-23,41-bis(1H-indol-3-ylmethyl)-14-methyl-38-(2-methylpropyl)-5,10,13,16,19,22,25,28,31,34,37,40,43,46-tetradecaoxotetratetracontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-26-yl]propyl}amino)methylidene]ammonium" 
# 
