data_PRDCC_000941
# 
_chem_comp.id                                    PRD_000941 
_chem_comp.name                                  "[Aba5,14]BTD-2" 
_chem_comp.formula                               "C80 H150 N36 O18 S4" 
_chem_comp.formula_weight                        2032.537 
_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_000941 N1   N1   N 0 1 N N N -11.789 -1.191 2.394  12.675  2.040   2.286  GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_000941 C1   C1   C 0 1 N N N -12.051 -2.526 1.921  11.644  3.055   2.342  GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_000941 C2   C2   C 0 1 N N N -11.124 -2.963 0.814  11.181  3.527   1.051  GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_000941 O1   O1   O 0 1 N N N -11.133 -4.131 0.421  11.999  3.889   0.257  GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_000941 N2   N2   N 0 1 N N N -10.318 -2.055 0.307  9.849   3.472   0.712  VAL 2  N    polymer 1 1 5   ? ? ? 
PRD_000941 C3   C3   C 0 1 N N S -9.439  -2.383 -0.788 9.421   3.965   -0.636 VAL 2  CA   polymer 1 1 6   ? ? ? 
PRD_000941 C4   C4   C 0 1 N N N -8.001  -2.339 -0.315 7.897   3.902   -0.622 VAL 2  C    polymer 1 1 7   ? ? ? 
PRD_000941 O2   O2   O 0 1 N N N -7.497  -1.281 0.063  7.263   3.491   0.367  VAL 2  O    polymer 1 1 8   ? ? ? 
PRD_000941 C5   C5   C 0 1 N N N -9.626  -1.408 -1.992 9.881   2.997   -1.734 VAL 2  CB   polymer 1 1 9   ? ? ? 
PRD_000941 C6   C6   C 0 1 N N N -8.711  -1.785 -3.156 9.325   3.455   -3.084 VAL 2  CG1  polymer 1 1 10  ? ? ? 
PRD_000941 C7   C7   C 0 1 N N N -11.082 -1.384 -2.450 11.410  2.980   -1.791 VAL 2  CG2  polymer 1 1 11  ? ? ? 
PRD_000941 N3   N3   N 0 1 N N N -7.358  -3.471 -0.286 7.196   4.391   -1.723 CYS 3  N    polymer 1 1 12  ? ? ? 
PRD_000941 C8   C8   C 0 1 N N R -5.976  -3.519 0.092  5.762   4.245   -1.823 CYS 3  CA   polymer 1 1 13  ? ? ? 
PRD_000941 C9   C9   C 0 1 N N N -5.101  -3.357 -1.117 4.966   5.151   -0.853 CYS 3  C    polymer 1 1 14  ? ? ? 
PRD_000941 O3   O3   O 0 1 N N N -5.226  -4.076 -2.108 5.585   5.810   -0.139 CYS 3  O    polymer 1 1 15  ? ? ? 
PRD_000941 C10  C10  C 0 1 N N N -5.633  -4.764 0.888  5.360   2.741   -1.563 CYS 3  CB   polymer 1 1 16  ? ? ? 
PRD_000941 S1   S1   S 0 1 N N N -6.505  -4.902 2.500  6.452   1.689   -2.416 CYS 3  SG   polymer 1 1 17  ? ? ? 
PRD_000941 N4   N4   N 0 1 N N N -4.257  -2.385 -1.044 3.698   5.112   -0.840 ARG 4  N    polymer 1 1 18  ? ? ? 
PRD_000941 C11  C11  C 0 1 N N S -3.381  -2.024 -2.130 2.882   5.939   -0.037 ARG 4  CA   polymer 1 1 19  ? ? ? 
PRD_000941 C12  C12  C 0 1 N N N -1.927  -2.155 -1.703 1.715   5.161   0.516  ARG 4  C    polymer 1 1 20  ? ? ? 
PRD_000941 O4   O4   O 0 1 N N N -1.505  -1.549 -0.714 1.627   3.990   0.351  ARG 4  O    polymer 1 1 21  ? ? ? 
PRD_000941 C13  C13  C 0 1 N N N -3.660  -0.579 -2.575 2.409   7.171   -0.765 ARG 4  CB   polymer 1 1 22  ? ? ? 
PRD_000941 C14  C14  C 0 1 N N N -2.827  -0.111 -3.762 3.610   8.057   -1.101 ARG 4  CG   polymer 1 1 23  ? ? ? 
PRD_000941 C15  C15  C 0 1 N N N -3.162  -0.889 -5.023 3.130   9.308   -1.840 ARG 4  CD   polymer 1 1 24  ? ? ? 
PRD_000941 N5   N5   N 0 1 N N N -2.334  -0.489 -6.170 4.280   10.156  -2.162 ARG 4  NE   polymer 1 1 25  ? ? ? 
PRD_000941 C16  C16  C 0 1 N N N -2.666  -0.688 -7.457 4.093   11.337  -2.828 ARG 4  CZ   polymer 1 1 26  ? ? ? 
PRD_000941 N6   N6   N 0 1 N N N -3.846  -1.213 -7.772 2.866   11.715  -3.182 ARG 4  NH1  polymer 1 1 27  ? ? ? 
PRD_000941 N7   N7   N 1 1 N N N -1.829  -0.339 -8.425 5.139   12.108  -3.121 ARG 4  NH2  polymer 1 1 28  ? ? ? 
PRD_000941 N8   N8   N 0 1 N N N -1.182  -2.941 -2.426 0.650   5.793   1.247  ABA 5  N    polymer 1 1 29  ? ? ? 
PRD_000941 C17  C17  C 0 1 N N S 0.222   -3.099 -2.156 -0.413  4.977   1.649  ABA 5  CA   polymer 1 1 30  ? ? ? 
PRD_000941 C18  C18  C 0 1 N N N 1.008   -2.033 -2.892 -1.755  5.602   1.147  ABA 5  C    polymer 1 1 31  ? ? ? 
PRD_000941 O5   O5   O 0 1 N N N 0.922   -1.911 -4.124 -2.126  6.701   1.583  ABA 5  O    polymer 1 1 32  ? ? ? 
PRD_000941 C19  C19  C 0 1 N N N 0.703   -4.504 -2.540 -0.413  5.007   3.217  ABA 5  CB   polymer 1 1 33  ? ? ? 
PRD_000941 C20  C20  C 0 1 N N N 2.156   -4.772 -2.194 0.870   4.356   3.739  ABA 5  CG   polymer 1 1 34  ? ? ? 
PRD_000941 N9   N9   N 0 1 N N N 1.706   -1.233 -2.146 -2.541  4.912   0.311  VAL 6  N    polymer 1 1 35  ? ? ? 
PRD_000941 C21  C21  C 0 1 N N S 2.554   -0.206 -2.680 -3.777  5.395   -0.196 VAL 6  CA   polymer 1 1 36  ? ? ? 
PRD_000941 C22  C22  C 0 1 N N N 3.987   -0.490 -2.252 -4.578  4.360   -0.876 VAL 6  C    polymer 1 1 37  ? ? ? 
PRD_000941 O6   O6   O 0 1 N N N 4.258   -0.735 -1.075 -4.063  3.704   -1.666 VAL 6  O    polymer 1 1 38  ? ? ? 
PRD_000941 C23  C23  C 0 1 N N N 2.090   1.235  -2.242 -3.517  6.523   -1.225 VAL 6  CB   polymer 1 1 39  ? ? ? 
PRD_000941 C24  C24  C 0 1 N N N 2.005   1.383  -0.723 -2.657  5.983   -2.368 VAL 6  CG1  polymer 1 1 40  ? ? ? 
PRD_000941 C25  C25  C 0 1 N N N 2.999   2.308  -2.831 -4.852  7.022   -1.783 VAL 6  CG2  polymer 1 1 41  ? ? ? 
PRD_000941 N10  N10  N 0 1 N N N 4.877   -0.539 -3.186 -5.823  4.120   -0.560 CYS 7  N    polymer 1 1 42  ? ? ? 
PRD_000941 C26  C26  C 0 1 N N R 6.241   -0.827 -2.870 -6.636  3.184   -1.237 CYS 7  CA   polymer 1 1 43  ? ? ? 
PRD_000941 C27  C27  C 0 1 N N N 7.076   0.416  -2.979 -8.122  3.488   -1.158 CYS 7  C    polymer 1 1 44  ? ? ? 
PRD_000941 O7   O7   O 0 1 N N N 6.975   1.155  -3.954 -8.685  4.163   -1.954 CYS 7  O    polymer 1 1 45  ? ? ? 
PRD_000941 C28  C28  C 0 1 N N N 6.789   -1.940 -3.758 -6.394  1.730   -0.777 CYS 7  CB   polymer 1 1 46  ? ? ? 
PRD_000941 S2   S2   S 0 1 N N N 5.811   -3.489 -3.720 -6.344  0.653   -2.212 CYS 7  SG   polymer 1 1 47  ? ? ? 
PRD_000941 N11  N11  N 0 1 N N N 7.865   0.667  -1.964 -8.852  3.174   -0.054 ARG 8  N    polymer 1 1 48  ? ? ? 
PRD_000941 C29  C29  C 0 1 N N S 8.728   1.835  -1.925 -10.227 3.534   0.108  ARG 8  CA   polymer 1 1 49  ? ? ? 
PRD_000941 C30  C30  C 0 1 N N N 10.071  1.444  -1.372 -10.696 3.523   1.515  ARG 8  C    polymer 1 1 50  ? ? ? 
PRD_000941 O8   O8   O 0 1 N N N 10.148  0.906  -0.272 -10.477 4.486   2.147  ARG 8  O    polymer 1 1 51  ? ? ? 
PRD_000941 C31  C31  C 0 1 N N N 8.099   2.965  -1.092 -11.161 2.617   -0.753 ARG 8  CB   polymer 1 1 52  ? ? ? 
PRD_000941 C32  C32  C 0 1 N N N 6.840   3.546  -1.712 -10.877 2.850   -2.238 ARG 8  CG   polymer 1 1 53  ? ? ? 
PRD_000941 C33  C33  C 0 1 N N N 6.172   4.565  -0.818 -11.789 1.955   -3.079 ARG 8  CD   polymer 1 1 54  ? ? ? 
PRD_000941 N12  N12  N 0 1 N N N 5.006   5.153  -1.480 -11.517 2.179   -4.501 ARG 8  NE   polymer 1 1 55  ? ? ? 
PRD_000941 C34  C34  C 0 1 N N N 4.008   5.800  -0.873 -12.217 1.484   -5.449 ARG 8  CZ   polymer 1 1 56  ? ? ? 
PRD_000941 N13  N13  N 0 1 N N N 3.968   5.893  0.460  -13.146 0.603   -5.079 ARG 8  NH1  polymer 1 1 57  ? ? ? 
PRD_000941 N14  N14  N 1 1 N N N 3.039   6.326  -1.604 -11.970 1.687   -6.742 ARG 8  NH2  polymer 1 1 58  ? ? ? 
PRD_000941 N15  N15  N 0 1 N N N 11.115  1.659  -2.168 -11.260 2.532   2.132  ARG 9  N    polymer 1 1 59  ? ? ? 
PRD_000941 C35  C35  C 0 1 N N S 12.513  1.327  -1.819 -11.055 1.040   2.052  ARG 9  CA   polymer 1 1 60  ? ? ? 
PRD_000941 C36  C36  C 0 1 N N N 12.654  -0.194 -1.653 -11.991 0.338   2.967  ARG 9  C    polymer 1 1 61  ? ? ? 
PRD_000941 O9   O9   O 0 1 N N N 13.459  -0.694 -0.869 -12.313 0.867   4.008  ARG 9  O    polymer 1 1 62  ? ? ? 
PRD_000941 C37  C37  C 0 1 N N N 12.960  2.084  -0.542 -9.605  0.745   2.366  ARG 9  CB   polymer 1 1 63  ? ? ? 
PRD_000941 C38  C38  C 0 1 N N N 14.460  2.078  -0.262 -9.265  1.285   3.756  ARG 9  CG   polymer 1 1 64  ? ? ? 
PRD_000941 C39  C39  C 0 1 N N N 14.763  2.651  1.111  -7.770  1.099   4.024  ARG 9  CD   polymer 1 1 65  ? ? ? 
PRD_000941 N16  N16  N 0 1 N N N 14.218  1.798  2.181  -7.465  1.508   5.397  ARG 9  NE   polymer 1 1 66  ? ? ? 
PRD_000941 C40  C40  C 0 1 N N N 13.953  2.193  3.431  -6.169  1.520   5.835  ARG 9  CZ   polymer 1 1 67  ? ? ? 
PRD_000941 N17  N17  N 0 1 N N N 14.170  3.453  3.796  -5.177  1.259   4.987  ARG 9  NH1  polymer 1 1 68  ? ? ? 
PRD_000941 N18  N18  N 1 1 N N N 13.473  1.325  4.312  -5.900  1.793   7.111  ARG 9  NH2  polymer 1 1 69  ? ? ? 
PRD_000941 N19  N19  N 0 1 N N N 11.834  -0.915 -2.386 -12.478 -0.830  2.712  GLY 10 N    polymer 1 1 70  ? ? ? 
PRD_000941 C41  C41  C 0 1 N N N 11.840  -2.354 -2.315 -12.193 -1.553  1.488  GLY 10 CA   polymer 1 1 71  ? ? ? 
PRD_000941 C42  C42  C 0 1 N N N 11.047  -2.879 -1.136 -11.104 -2.650  1.833  GLY 10 C    polymer 1 1 72  ? ? ? 
PRD_000941 O10  O10  O 0 1 N N N 10.976  -4.091 -0.917 -11.171 -3.147  2.916  GLY 10 O    polymer 1 1 73  ? ? ? 
PRD_000941 N20  N20  N 0 1 N N N 10.446  -1.980 -0.385 -10.149 -2.919  0.914  VAL 11 N    polymer 1 1 74  ? ? ? 
PRD_000941 C43  C43  C 0 1 N N S 9.666   -2.346 0.766  -9.130  -3.945  1.247  VAL 11 CA   polymer 1 1 75  ? ? ? 
PRD_000941 C44  C44  C 0 1 N N N 8.221   -2.324 0.355  -7.837  -3.638  0.703  VAL 11 C    polymer 1 1 76  ? ? ? 
PRD_000941 O11  O11  O 0 1 N N N 7.678   -1.258 0.028  -7.046  -3.117  1.450  VAL 11 O    polymer 1 1 77  ? ? ? 
PRD_000941 C45  C45  C 0 1 N N N 9.879   -1.358 1.950  -9.619  -5.324  0.666  VAL 11 CB   polymer 1 1 78  ? ? ? 
PRD_000941 C46  C46  C 0 1 N N N 9.091   -1.793 3.181  -8.566  -6.398  0.947  VAL 11 CG1  polymer 1 1 79  ? ? ? 
PRD_000941 C47  C47  C 0 1 N N N 11.353  -1.222 2.288  -10.939 -5.718  1.331  VAL 11 CG2  polymer 1 1 80  ? ? ? 
PRD_000941 N21  N21  N 0 1 N N N 7.611   -3.459 0.309  -7.544  -3.817  -0.577 CYS 12 N    polymer 1 1 81  ? ? ? 
PRD_000941 C48  C48  C 0 1 N N R 6.243   -3.518 -0.089 -6.168  -3.623  -1.101 CYS 12 CA   polymer 1 1 82  ? ? ? 
PRD_000941 C49  C49  C 0 1 N N N 5.337   -3.449 1.091  -5.217  -4.434  -0.374 CYS 12 C    polymer 1 1 83  ? ? ? 
PRD_000941 O12  O12  O 0 1 N N N 5.472   -4.212 2.052  -5.581  -5.245  0.462  CYS 12 O    polymer 1 1 84  ? ? ? 
PRD_000941 C50  C50  C 0 1 N N N 5.946   -4.720 -0.954 -5.845  -2.114  -0.904 CYS 12 CB   polymer 1 1 85  ? ? ? 
PRD_000941 S3   S3   S 0 1 N N N 6.878   -4.739 -2.524 -7.222  -1.038  -1.408 CYS 12 SG   polymer 1 1 86  ? ? ? 
PRD_000941 N22  N22  N 0 1 N N N 4.460   -2.512 1.040  -3.858  -4.369  -0.669 ARG 13 N    polymer 1 1 87  ? ? ? 
PRD_000941 C51  C51  C 0 1 N N S 3.513   -2.295 2.092  -2.883  -5.227  -0.031 ARG 13 CA   polymer 1 1 88  ? ? ? 
PRD_000941 C52  C52  C 0 1 N N N 2.105   -2.384 1.546  -1.735  -4.424  0.522  ARG 13 C    polymer 1 1 89  ? ? ? 
PRD_000941 O13  O13  O 0 1 N N N 1.766   -1.717 0.574  -1.680  -3.248  0.262  ARG 13 O    polymer 1 1 90  ? ? ? 
PRD_000941 C53  C53  C 0 1 N N N 3.732   -0.929 2.753  -2.469  -6.292  -1.020 ARG 13 CB   polymer 1 1 91  ? ? ? 
PRD_000941 C54  C54  C 0 1 N N N 2.743   -0.620 3.867  -3.668  -7.187  -1.339 ARG 13 CG   polymer 1 1 92  ? ? ? 
PRD_000941 C55  C55  C 0 1 N N N 2.874   -1.591 5.025  -3.249  -8.265  -2.340 ARG 13 CD   polymer 1 1 93  ? ? ? 
PRD_000941 N23  N23  N 0 1 N N N 1.872   -1.359 6.070  -4.398  -9.121  -2.645 ARG 13 NE   polymer 1 1 94  ? ? ? 
PRD_000941 C56  C56  C 0 1 N N N 1.444   -2.296 6.936  -4.261  -10.162 -3.523 ARG 13 CZ   polymer 1 1 95  ? ? ? 
PRD_000941 N24  N24  N 0 1 N N N 1.987   -3.516 6.936  -3.084  -10.397 -4.099 ARG 13 NH1  polymer 1 1 96  ? ? ? 
PRD_000941 N25  N25  N 1 1 N N N 0.495   -2.005 7.806  -5.306  -10.941 -3.800 ARG 13 NH2  polymer 1 1 97  ? ? ? 
PRD_000941 N26  N26  N 0 1 N N N 1.311   -3.213 2.144  -0.729  -5.026  1.152  ABA 14 N    polymer 1 1 98  ? ? ? 
PRD_000941 C57  C57  C 0 1 N N S -0.059  -3.329 1.763  0.311   -4.271  1.691  ABA 14 CA   polymer 1 1 99  ? ? ? 
PRD_000941 C58  C58  C 0 1 N N N -0.905  -2.453 2.669  1.648   -4.776  1.137  ABA 14 C    polymer 1 1 100 ? ? ? 
PRD_000941 O14  O14  O 0 1 N N N -1.094  -2.757 3.851  2.109   -5.895  1.645  ABA 14 O    polymer 1 1 101 ? ? ? 
PRD_000941 C59  C59  C 0 1 N N N -0.512  -4.792 1.809  0.399   -4.302  3.258  ABA 14 CB   polymer 1 1 102 ? ? ? 
PRD_000941 C60  C60  C 0 1 N N N -1.920  -5.011 1.299  -0.846  -3.641  3.852  ABA 14 CG   polymer 1 1 103 ? ? ? 
PRD_000941 N27  N27  N 0 1 N N N -1.353  -1.348 2.134  2.341   -4.099  0.208  VAL 15 N    polymer 1 1 104 ? ? ? 
PRD_000941 C61  C61  C 0 1 N N S -2.202  -0.439 2.858  3.672   -4.675  -0.310 VAL 15 CA   polymer 1 1 105 ? ? ? 
PRD_000941 C62  C62  C 0 1 N N N -3.636  -0.728 2.473  4.412   -3.573  -0.974 VAL 15 C    polymer 1 1 106 ? ? ? 
PRD_000941 O15  O15  O 0 1 N N N -3.924  -1.016 1.312  3.705   -2.804  -1.721 VAL 15 O    polymer 1 1 107 ? ? ? 
PRD_000941 C63  C63  C 0 1 N N N -1.847  1.064  2.593  3.346   -5.802  -1.316 VAL 15 CB   polymer 1 1 108 ? ? ? 
PRD_000941 C64  C64  C 0 1 N N N -0.459  1.385  3.123  4.649   -6.399  -1.852 VAL 15 CG1  polymer 1 1 109 ? ? ? 
PRD_000941 C65  C65  C 0 1 N N N -1.930  1.415  1.106  2.536   -6.893  -0.613 VAL 15 CG2  polymer 1 1 110 ? ? ? 
PRD_000941 N28  N28  N 0 1 N N N -4.520  -0.701 3.408  5.726   -3.559  -0.904 CYS 16 N    polymer 1 1 111 ? ? ? 
PRD_000941 C66  C66  C 0 1 N N R -5.883  -1.023 3.100  6.424   -2.482  -1.589 CYS 16 CA   polymer 1 1 112 ? ? ? 
PRD_000941 C67  C67  C 0 1 N N N -6.743  0.201  3.216  7.939   -2.699  -1.499 CYS 16 C    polymer 1 1 113 ? ? ? 
PRD_000941 O16  O16  O 0 1 N N N -6.654  0.943  4.195  8.633   -2.567  -2.492 CYS 16 O    polymer 1 1 114 ? ? ? 
PRD_000941 C68  C68  C 0 1 N N N -6.394  -2.189 3.948  6.051   -1.078  -1.202 CYS 16 CB   polymer 1 1 115 ? ? ? 
PRD_000941 S4   S4   S 0 1 N N N -5.410  -3.734 3.775  5.400   -0.150  -2.517 CYS 16 SG   polymer 1 1 116 ? ? ? 
PRD_000941 N29  N29  N 0 1 N N N -7.549  0.437  2.216  8.479   -2.885  -0.236 ARG 17 N    polymer 1 1 117 ? ? ? 
PRD_000941 C69  C69  C 0 1 N N S -8.332  1.625  2.154  9.850   -2.873  0.021  ARG 17 CA   polymer 1 1 118 ? ? ? 
PRD_000941 C70  C70  C 0 1 N N N -9.753  1.293  1.730  10.448  -1.557  -0.175 ARG 17 C    polymer 1 1 119 ? ? ? 
PRD_000941 O17  O17  O 0 1 N N N -9.997  0.856  0.605  10.091  -0.863  -1.233 ARG 17 O    polymer 1 1 120 ? ? ? 
PRD_000941 C71  C71  C 0 1 N N N -7.638  2.651  1.212  10.564  -3.874  -0.968 ARG 17 CB   polymer 1 1 121 ? ? ? 
PRD_000941 C72  C72  C 0 1 N N N -7.398  2.151  -0.220 10.102  -5.302  -0.670 ARG 17 CG   polymer 1 1 122 ? ? ? 
PRD_000941 C73  C73  C 0 1 N N N -6.380  3.004  -0.973 10.794  -6.272  -1.629 ARG 17 CD   polymer 1 1 123 ? ? ? 
PRD_000941 N30  N30  N 0 1 N N N -6.738  4.427  -1.036 10.352  -7.639  -1.344 ARG 17 NE   polymer 1 1 124 ? ? ? 
PRD_000941 C74  C74  C 0 1 N N N -6.070  5.362  -1.739 10.840  -8.684  -2.080 ARG 17 CZ   polymer 1 1 125 ? ? ? 
PRD_000941 N31  N31  N 0 1 N N N -5.048  5.014  -2.540 11.717  -8.458  -3.056 ARG 17 NH1  polymer 1 1 126 ? ? ? 
PRD_000941 N32  N32  N 1 1 N N N -6.438  6.636  -1.650 10.438  -9.927  -1.821 ARG 17 NH2  polymer 1 1 127 ? ? ? 
PRD_000941 N33  N33  N 0 1 N N N -10.658 1.423  2.687  11.318  -1.032  0.628  ARG 18 N    polymer 1 1 128 ? ? ? 
PRD_000941 C75  C75  C 0 1 N N S -12.097 1.209  2.518  11.165  0.368   1.117  ARG 18 CA   polymer 1 1 129 ? ? ? 
PRD_000941 C76  C76  C 0 1 N N N -12.399 -0.158 1.861  12.413  0.848   1.835  ARG 18 C    polymer 1 1 130 ? ? ? 
PRD_000941 O18  O18  O 0 1 N N N -13.116 -0.255 0.860  13.327  -0.004  1.920  ARG 18 O    polymer 1 1 131 ? ? ? 
PRD_000941 C77  C77  C 0 1 N N N -12.731 2.389  1.759  10.015  0.270   2.171  ARG 18 CB   polymer 1 1 132 ? ? ? 
PRD_000941 C78  C78  C 0 1 N N N -14.259 2.391  1.725  10.446  -0.656  3.311  ARG 18 CG   polymer 1 1 133 ? ? ? 
PRD_000941 C79  C79  C 0 1 N N N -14.786 3.626  1.020  9.321   -0.752  4.343  ARG 18 CD   polymer 1 1 134 ? ? ? 
PRD_000941 N34  N34  N 0 1 N N N -14.328 3.725  -0.375 9.734   -1.638  5.434  ARG 18 NE   polymer 1 1 135 ? ? ? 
PRD_000941 C80  C80  C 0 1 N N N -13.827 4.826  -0.951 8.884   -1.878  6.479  ARG 18 CZ   polymer 1 1 136 ? ? ? 
PRD_000941 N35  N35  N 0 1 N N N -13.561 5.911  -0.218 7.682   -1.306  6.504  ARG 18 NH1  polymer 1 1 137 ? ? ? 
PRD_000941 N36  N36  N 1 1 N N N -13.557 4.826  -2.252 9.260   -2.684  7.471  ARG 18 NH2  polymer 1 1 138 ? ? ? 
PRD_000941 H1   H1   H 0 1 N N N -11.135 -1.049 3.137  13.526  2.265   2.672  GLY 1  H    polymer 1 1 139 ? ? ? 
PRD_000941 H2   H2   H 0 1 N N N -11.939 -3.223 2.765  10.702  2.667   2.939  GLY 1  HA2  polymer 1 1 140 ? ? ? 
PRD_000941 H3   H3   H 0 1 N N N -13.084 -2.566 1.546  11.995  3.983   2.959  GLY 1  HA3  polymer 1 1 141 ? ? ? 
PRD_000941 H4   H4   H 0 1 N N N -10.315 -1.129 0.684  9.243   3.097   1.367  VAL 2  H    polymer 1 1 142 ? ? ? 
PRD_000941 H5   H5   H 0 1 N N N -9.659  -3.402 -1.141 9.769   4.933   -0.803 VAL 2  HA   polymer 1 1 143 ? ? ? 
PRD_000941 H6   H6   H 0 1 N N N -9.354  -0.397 -1.653 9.514   1.995   -1.511 VAL 2  HB   polymer 1 1 144 ? ? ? 
PRD_000941 H7   H7   H 0 0 N N N -8.865  -1.081 -3.987 9.543   4.513   -3.226 VAL 2  HG11 polymer 1 1 145 ? ? ? 
PRD_000941 H8   H8   H 0 0 N N N -7.662  -1.740 -2.827 9.790   2.877   -3.883 VAL 2  HG12 polymer 1 1 146 ? ? ? 
PRD_000941 H9   H9   H 0 0 N N N -8.946  -2.806 -3.491 8.246   3.301   -3.104 VAL 2  HG13 polymer 1 1 147 ? ? ? 
PRD_000941 H10  H10  H 0 0 N N N -11.189 -0.691 -3.298 11.800  2.442   -0.927 VAL 2  HG21 polymer 1 1 148 ? ? ? 
PRD_000941 H11  H11  H 0 0 N N N -11.385 -2.394 -2.762 11.734  2.482   -2.705 VAL 2  HG22 polymer 1 1 149 ? ? ? 
PRD_000941 H12  H12  H 0 0 N N N -11.722 -1.049 -1.620 11.785  4.003   -1.782 VAL 2  HG23 polymer 1 1 150 ? ? ? 
PRD_000941 H13  H13  H 0 1 N N N -7.834  -4.316 -0.530 7.723   4.856   -2.394 CYS 3  H    polymer 1 1 151 ? ? ? 
PRD_000941 H14  H14  H 0 1 N N N -5.778  -2.659 0.748  5.476   4.473   -2.805 CYS 3  HA   polymer 1 1 152 ? ? ? 
PRD_000941 H15  H15  H 0 1 N N N -5.893  -5.643 0.280  5.452   2.572   -0.452 CYS 3  HB2  polymer 1 1 153 ? ? ? 
PRD_000941 H16  H16  H 0 1 N N N -4.550  -4.760 1.082  4.346   2.574   -1.880 CYS 3  HB3  polymer 1 1 154 ? ? ? 
PRD_000941 H17  H17  H 0 1 N N N -4.208  -1.858 -0.196 3.184   4.487   -1.455 ARG 4  H    polymer 1 1 155 ? ? ? 
PRD_000941 H18  H18  H 0 1 N N N -3.557  -2.692 -2.986 3.510   6.223   0.855  ARG 4  HA   polymer 1 1 156 ? ? ? 
PRD_000941 H19  H19  H 0 1 N N N -4.722  -0.503 -2.850 1.905   6.877   -1.685 ARG 4  HB2  polymer 1 1 157 ? ? ? 
PRD_000941 H20  H20  H 0 1 N N N -3.453  0.088  -1.725 1.716   7.723   -0.131 ARG 4  HB3  polymer 1 1 158 ? ? ? 
PRD_000941 H21  H21  H 0 1 N N N -3.025  0.957  -3.938 4.115   8.350   -0.181 ARG 4  HG2  polymer 1 1 159 ? ? ? 
PRD_000941 H22  H22  H 0 1 N N N -1.762  -0.252 -3.528 4.303   7.504   -1.735 ARG 4  HG3  polymer 1 1 160 ? ? ? 
PRD_000941 H23  H23  H 0 1 N N N -3.002  -1.960 -4.829 2.625   9.014   -2.761 ARG 4  HD2  polymer 1 1 161 ? ? ? 
PRD_000941 H24  H24  H 0 1 N N N -4.219  -0.716 -5.274 2.437   9.860   -1.206 ARG 4  HD3  polymer 1 1 162 ? ? ? 
PRD_000941 H25  H25  H 0 1 N N N -1.463  -0.037 -5.979 5.173   9.881   -1.904 ARG 4  HE   polymer 1 1 163 ? ? ? 
PRD_000941 H26  H26  H 0 0 N N N -4.096  -1.342 -8.732 2.105   11.153  -2.969 ARG 4  HH11 polymer 1 1 164 ? ? ? 
PRD_000941 H27  H27  H 0 0 N N N -4.484  -1.479 -7.049 2.734   12.552  -3.654 ARG 4  HH12 polymer 1 1 165 ? ? ? 
PRD_000941 H28  H28  H 0 0 N N N -2.088  -0.472 -9.382 6.032   11.833  -2.862 ARG 4  HH21 polymer 1 1 166 ? ? ? 
PRD_000941 H29  H29  H 0 0 N N N -0.939  0.057  -8.198 5.007   12.946  -3.592 ARG 4  HH22 polymer 1 1 167 ? ? ? 
PRD_000941 H30  H30  H 0 1 N N N -1.594  -3.445 -3.185 0.665   6.754   1.352  ABA 5  H    polymer 1 1 168 ? ? ? 
PRD_000941 H31  H31  H 0 1 N N N 0.397   -2.967 -1.078 -0.409  3.970   1.401  ABA 5  HA   polymer 1 1 169 ? ? ? 
PRD_000941 H32  H32  H 0 1 N N N 0.080   -5.240 -2.011 -0.462  6.040   3.561  ABA 5  HB3  polymer 1 1 170 ? ? ? 
PRD_000941 H33  H33  H 0 1 N N N 0.577   -4.629 -3.626 -1.277  4.458   3.591  ABA 5  HB2  polymer 1 1 171 ? ? ? 
PRD_000941 H34  H34  H 0 1 N N N 2.423   -5.794 -2.499 0.919   3.323   3.395  ABA 5  HG1  polymer 1 1 172 ? ? ? 
PRD_000941 H35  H35  H 0 1 N N N 2.798   -4.052 -2.723 1.734   4.905   3.365  ABA 5  HG3  polymer 1 1 173 ? ? ? 
PRD_000941 H36  H36  H 0 1 N N N 2.300   -4.663 -1.109 0.870   4.377   4.829  ABA 5  HG2  polymer 1 1 174 ? ? ? 
PRD_000941 H37  H37  H 0 1 N N N 1.650   -1.337 -1.153 -2.186  4.038   -0.030 VAL 6  H    polymer 1 1 175 ? ? ? 
PRD_000941 H38  H38  H 0 1 N N N 2.515   -0.243 -3.779 -4.320  5.840   0.599  VAL 6  HA   polymer 1 1 176 ? ? ? 
PRD_000941 H39  H39  H 0 1 N N N 1.080   1.389  -2.650 -2.997  7.347   -0.737 VAL 6  HB   polymer 1 1 177 ? ? ? 
PRD_000941 H40  H40  H 0 0 N N N 1.678   2.403  -0.471 -3.177  5.159   -2.857 VAL 6  HG11 polymer 1 1 178 ? ? ? 
PRD_000941 H41  H41  H 0 0 N N N 1.281   0.657  -0.324 -2.474  6.777   -3.092 VAL 6  HG12 polymer 1 1 179 ? ? ? 
PRD_000941 H42  H42  H 0 0 N N N 2.994   1.195  -0.281 -1.706  5.627   -1.971 VAL 6  HG13 polymer 1 1 180 ? ? ? 
PRD_000941 H43  H43  H 0 0 N N N 2.652   3.301  -2.509 -5.435  7.473   -0.980 VAL 6  HG21 polymer 1 1 181 ? ? ? 
PRD_000941 H44  H44  H 0 0 N N N 4.029   2.149  -2.480 -4.667  7.764   -2.559 VAL 6  HG22 polymer 1 1 182 ? ? ? 
PRD_000941 H45  H45  H 0 0 N N N 2.972   2.249  -3.929 -5.405  6.183   -2.207 VAL 6  HG23 polymer 1 1 183 ? ? ? 
PRD_000941 H46  H46  H 0 1 N N N 4.611   -0.375 -4.136 -6.251  4.629   0.181  CYS 7  H    polymer 1 1 184 ? ? ? 
PRD_000941 H47  H47  H 0 1 N N N 6.295   -1.178 -1.829 -6.345  3.239   -2.375 CYS 7  HA   polymer 1 1 185 ? ? ? 
PRD_000941 H48  H48  H 0 1 N N N 6.812   -1.573 -4.795 -5.397  1.756   -0.267 CYS 7  HB2  polymer 1 1 186 ? ? ? 
PRD_000941 H49  H49  H 0 1 N N N 7.813   -2.171 -3.428 -7.205  1.533   -0.056 CYS 7  HB3  polymer 1 1 187 ? ? ? 
PRD_000941 H50  H50  H 0 1 N N N 7.874   0.034  -1.190 -8.364  2.578   0.642  ARG 8  H    polymer 1 1 188 ? ? ? 
PRD_000941 H51  H51  H 0 1 N N N 8.871   2.209  -2.949 -10.346 4.561   -0.303 ARG 8  HA   polymer 1 1 189 ? ? ? 
PRD_000941 H52  H52  H 0 1 N N N 7.846   2.566  -0.099 -10.971 1.572   -0.507 ARG 8  HB2  polymer 1 1 190 ? ? ? 
PRD_000941 H53  H53  H 0 1 N N N 8.839   3.772  -0.985 -12.202 2.857   -0.540 ARG 8  HB3  polymer 1 1 191 ? ? ? 
PRD_000941 H54  H54  H 0 1 N N N 7.106   4.031  -2.662 -11.066 3.895   -2.484 ARG 8  HG2  polymer 1 1 192 ? ? ? 
PRD_000941 H55  H55  H 0 1 N N N 6.131   2.727  -1.905 -9.835  2.610   -2.451 ARG 8  HG3  polymer 1 1 193 ? ? ? 
PRD_000941 H56  H56  H 0 1 N N N 5.849   4.073  0.111  -11.599 0.910   -2.833 ARG 8  HD2  polymer 1 1 194 ? ? ? 
PRD_000941 H57  H57  H 0 1 N N N 6.891   5.362  -0.580 -12.830 2.195   -2.866 ARG 8  HD3  polymer 1 1 195 ? ? ? 
PRD_000941 H58  H58  H 0 1 N N N 4.952   5.062  -2.474 -10.841 2.820   -4.771 ARG 8  HE   polymer 1 1 196 ? ? ? 
PRD_000941 H59  H59  H 0 0 N N N 3.205   6.361  0.906  -13.325 0.455   -4.137 ARG 8  HH11 polymer 1 1 197 ? ? ? 
PRD_000941 H60  H60  H 0 0 N N N 4.701   5.495  1.011  -13.642 0.111   -5.751 ARG 8  HH12 polymer 1 1 198 ? ? ? 
PRD_000941 H61  H61  H 0 0 N N N 2.275   6.794  -1.160 -12.466 1.194   -7.414 ARG 8  HH21 polymer 1 1 199 ? ? ? 
PRD_000941 H62  H62  H 0 0 N N N 3.070   6.256  -2.601 -11.293 2.328   -7.011 ARG 8  HH22 polymer 1 1 200 ? ? ? 
PRD_000941 H63  H63  H 0 1 N N N 10.943  2.073  -3.062 -11.950 2.809   2.789  ARG 9  H    polymer 1 1 201 ? ? ? 
PRD_000941 H64  H64  H 0 1 N N N 13.168  1.642  -2.645 -11.242 0.772   0.994  ARG 9  HA   polymer 1 1 202 ? ? ? 
PRD_000941 H65  H65  H 0 1 N N N 12.638  3.131  -0.640 -9.441  -0.332  2.345  ARG 9  HB2  polymer 1 1 203 ? ? ? 
PRD_000941 H66  H66  H 0 1 N N N 12.453  1.624  0.319  -8.967  1.224   1.624  ARG 9  HB3  polymer 1 1 204 ? ? ? 
PRD_000941 H67  H67  H 0 1 N N N 14.830  1.043  -0.309 -9.513  2.345   3.805  ARG 9  HG2  polymer 1 1 205 ? ? ? 
PRD_000941 H68  H68  H 0 1 N N N 14.970  2.685  -1.025 -9.839  0.743   4.508  ARG 9  HG3  polymer 1 1 206 ? ? ? 
PRD_000941 H69  H69  H 0 1 N N N 15.853  2.727  1.234  -7.504  0.051   3.889  ARG 9  HD2  polymer 1 1 207 ? ? ? 
PRD_000941 H70  H70  H 0 1 N N N 14.314  3.652  1.188  -7.197  1.711   3.327  ARG 9  HD3  polymer 1 1 208 ? ? ? 
PRD_000941 H71  H71  H 0 1 N N N 14.030  0.842  1.954  -8.182  1.770   5.996  ARG 9  HE   polymer 1 1 209 ? ? ? 
PRD_000941 H72  H72  H 0 0 N N N 13.971  3.744  4.732  -5.373  1.060   4.058  ARG 9  HH11 polymer 1 1 210 ? ? ? 
PRD_000941 H73  H73  H 0 0 N N N 14.532  4.110  3.135  -4.258  1.268   5.298  ARG 9  HH12 polymer 1 1 211 ? ? ? 
PRD_000941 H74  H74  H 0 0 N N N 13.276  1.619  5.247  -4.980  1.874   7.406  ARG 9  HH21 polymer 1 1 212 ? ? ? 
PRD_000941 H75  H75  H 0 0 N N N 13.309  0.377  4.041  -6.625  1.912   7.745  ARG 9  HH22 polymer 1 1 213 ? ? ? 
PRD_000941 H76  H76  H 0 1 N N N 11.195  -0.456 -3.004 -13.166 -1.242  3.296  GLY 10 H    polymer 1 1 214 ? ? ? 
PRD_000941 H77  H77  H 0 1 N N N 11.403  -2.755 -3.241 -13.087 -2.093  1.085  GLY 10 HA2  polymer 1 1 215 ? ? ? 
PRD_000941 H78  H78  H 0 1 N N N 12.881  -2.698 -2.222 -11.788 -0.866  0.755  GLY 10 HA3  polymer 1 1 216 ? ? ? 
PRD_000941 H79  H79  H 0 1 N N N 10.535  -1.013 -0.622 -10.157 -2.547  0.023  VAL 11 H    polymer 1 1 217 ? ? ? 
PRD_000941 H80  H80  H 0 1 N N N 9.934   -3.359 1.101  -9.112  -4.003  2.352  VAL 11 HA   polymer 1 1 218 ? ? ? 
PRD_000941 H81  H81  H 0 1 N N N 9.506   -0.372 1.635  -9.768  -5.233  -0.410 VAL 11 HB   polymer 1 1 219 ? ? ? 
PRD_000941 H82  H82  H 0 0 N N N 9.262   -1.077 3.998  -8.418  -6.489  2.023  VAL 11 HG11 polymer 1 1 220 ? ? ? 
PRD_000941 H83  H83  H 0 0 N N N 8.019   -1.823 2.938  -8.905  -7.353  0.545  VAL 11 HG12 polymer 1 1 221 ? ? ? 
PRD_000941 H84  H84  H 0 0 N N N 9.424   -2.793 3.495  -7.626  -6.117  0.473  VAL 11 HG13 polymer 1 1 222 ? ? ? 
PRD_000941 H85  H85  H 0 0 N N N 11.474  -0.520 3.126  -11.715 -5.005  1.051  VAL 11 HG21 polymer 1 1 223 ? ? ? 
PRD_000941 H86  H86  H 0 0 N N N 11.756  -2.205 2.572  -11.228 -6.716  1.002  VAL 11 HG22 polymer 1 1 224 ? ? ? 
PRD_000941 H87  H87  H 0 0 N N N 11.897  -0.843 1.410  -10.816 -5.714  2.414  VAL 11 HG23 polymer 1 1 225 ? ? ? 
PRD_000941 H88  H88  H 0 1 N N N 8.097   -4.298 0.553  -8.236  -4.172  -1.235 CYS 12 H    polymer 1 1 226 ? ? ? 
PRD_000941 H89  H89  H 0 1 N N N 6.036   -2.629 -0.703 -6.176  -3.833  -2.162 CYS 12 HA   polymer 1 1 227 ? ? ? 
PRD_000941 H90  H90  H 0 1 N N N 6.201   -5.628 -0.387 -5.528  -1.884  0.120  CYS 12 HB2  polymer 1 1 228 ? ? ? 
PRD_000941 H91  H91  H 0 1 N N N 4.871   -4.723 -1.188 -4.945  -1.884  -1.530 CYS 12 HB3  polymer 1 1 229 ? ? ? 
PRD_000941 H92  H92  H 0 1 N N N 4.438   -1.914 0.239  -3.579  -3.719  -1.247 ARG 13 H    polymer 1 1 230 ? ? ? 
PRD_000941 H93  H93  H 0 1 N N N 3.636   -3.071 2.862  -3.377  -5.694  0.849  ARG 13 HA   polymer 1 1 231 ? ? ? 
PRD_000941 H94  H94  H 0 1 N N N 4.748   -0.907 3.175  -2.114  -5.820  -1.936 ARG 13 HB2  polymer 1 1 232 ? ? ? 
PRD_000941 H95  H95  H 0 1 N N N 3.639   -0.151 1.981  -1.669  -6.896  -0.591 ARG 13 HB3  polymer 1 1 233 ? ? ? 
PRD_000941 H96  H96  H 0 1 N N N 2.929   0.400  4.235  -4.023  -7.659  -0.423 ARG 13 HG2  polymer 1 1 234 ? ? ? 
PRD_000941 H97  H97  H 0 1 N N N 1.722   -0.683 3.464  -4.468  -6.583  -1.769 ARG 13 HG3  polymer 1 1 235 ? ? ? 
PRD_000941 H98  H98  H 0 1 N N N 2.753   -2.615 4.642  -2.895  -7.792  -3.256 ARG 13 HD2  polymer 1 1 236 ? ? ? 
PRD_000941 H99  H99  H 0 1 N N N 3.876   -1.480 5.466  -2.450  -8.869  -1.910 ARG 13 HD3  polymer 1 1 237 ? ? ? 
PRD_000941 H100 H100 H 0 1 N N N 1.480   -0.442 6.144  -5.255  -8.950  -2.225 ARG 13 HE   polymer 1 1 238 ? ? ? 
PRD_000941 H101 H101 H 0 0 N N N 1.674   -4.202 7.592  -2.323  -9.830  -3.897 ARG 13 HH11 polymer 1 1 239 ? ? ? 
PRD_000941 H102 H102 H 0 0 N N N 2.706   -3.743 6.280  -2.987  -11.134 -4.722 ARG 13 HH12 polymer 1 1 240 ? ? ? 
PRD_000941 H103 H103 H 0 0 N N N 0.187   -2.696 8.460  -5.209  -11.678 -4.422 ARG 13 HH21 polymer 1 1 241 ? ? ? 
PRD_000941 H104 H104 H 0 0 N N N 0.084   -1.093 7.811  -6.163  -10.770 -3.380 ARG 13 HH22 polymer 1 1 242 ? ? ? 
PRD_000941 H105 H105 H 0 1 N N N 1.664   -3.782 2.886  -0.777  -5.931  1.395  ABA 14 H    polymer 1 1 243 ? ? ? 
PRD_000941 H106 H106 H 0 1 N N N -0.180  -2.970 0.730  0.228   -3.219  1.380  ABA 14 HA   polymer 1 1 244 ? ? ? 
PRD_000941 H107 H107 H 0 1 N N N 0.177   -5.388 1.193  0.458   -5.336  3.598  ABA 14 HB3  polymer 1 1 245 ? ? ? 
PRD_000941 H108 H108 H 0 1 N N N -0.463  -5.138 2.852  1.288   -3.761  3.582  ABA 14 HB2  polymer 1 1 246 ? ? ? 
PRD_000941 H109 H109 H 0 1 N N N -2.172  -6.080 1.363  -0.785  -3.662  4.940  ABA 14 HG1  polymer 1 1 247 ? ? ? 
PRD_000941 H110 H110 H 0 1 N N N -2.626  -4.431 1.911  -0.906  -2.607  3.511  ABA 14 HG3  polymer 1 1 248 ? ? ? 
PRD_000941 H111 H111 H 0 1 N N N -1.986  -4.681 0.252  -1.735  -4.182  3.527  ABA 14 HG2  polymer 1 1 249 ? ? ? 
PRD_000941 H112 H112 H 0 1 N N N -1.098  -1.127 1.193  2.038   -3.302  -0.135 VAL 15 H    polymer 1 1 250 ? ? ? 
PRD_000941 H113 H113 H 0 1 N N N -2.091  -0.622 3.937  4.218   -5.076  0.541  VAL 15 HA   polymer 1 1 251 ? ? ? 
PRD_000941 H114 H114 H 0 1 N N N -2.577  1.683  3.135  2.766   -5.394  -2.143 VAL 15 HB   polymer 1 1 252 ? ? ? 
PRD_000941 H115 H115 H 0 0 N N N -0.227  2.443  2.928  5.229   -6.807  -1.025 VAL 15 HG11 polymer 1 1 253 ? ? ? 
PRD_000941 H116 H116 H 0 0 N N N -0.428  1.196  4.206  4.419   -7.194  -2.562 VAL 15 HG12 polymer 1 1 254 ? ? ? 
PRD_000941 H117 H117 H 0 0 N N N 0.282   0.748  2.618  5.226   -5.622  -2.352 VAL 15 HG13 polymer 1 1 255 ? ? ? 
PRD_000941 H118 H118 H 0 0 N N N -1.674  2.475  0.964  1.608   -6.468  -0.231 VAL 15 HG21 polymer 1 1 256 ? ? ? 
PRD_000941 H119 H119 H 0 0 N N N -1.223  0.789  0.542  2.306   -7.688  -1.323 VAL 15 HG22 polymer 1 1 257 ? ? ? 
PRD_000941 H120 H120 H 0 0 N N N -2.952  1.233  0.743  3.116   -7.302  0.214  VAL 15 HG23 polymer 1 1 258 ? ? ? 
PRD_000941 H121 H121 H 0 1 N N N -4.258  -0.457 4.342  6.207   -4.148  -0.346 CYS 16 H    polymer 1 1 259 ? ? ? 
PRD_000941 H122 H122 H 0 1 N N N -5.925  -1.351 2.051  6.171   -2.525  -2.754 CYS 16 HA   polymer 1 1 260 ? ? ? 
PRD_000941 H123 H123 H 0 1 N N N -6.373  -1.883 5.004  5.263   -1.203  -0.349 CYS 16 HB2  polymer 1 1 261 ? ? ? 
PRD_000941 H124 H124 H 0 1 N N N -7.430  -2.405 3.649  6.929   -0.628  -0.730 CYS 16 HB3  polymer 1 1 262 ? ? ? 
PRD_000941 H125 H125 H 0 1 N N N -7.618  -0.232 1.476  7.808   -3.062  0.486  ARG 17 H    polymer 1 1 263 ? ? ? 
PRD_000941 H126 H126 H 0 1 N N N -8.377  2.077  3.156  10.036  -3.140  1.038  ARG 17 HA   polymer 1 1 264 ? ? ? 
PRD_000941 H127 H127 H 0 1 N N N -8.271  3.549  1.159  10.306  -3.615  -1.995 ARG 17 HB2  polymer 1 1 265 ? ? ? 
PRD_000941 H128 H128 H 0 1 N N N -6.664  2.914  1.650  11.644  -3.806  -0.837 ARG 17 HB3  polymer 1 1 266 ? ? ? 
PRD_000941 H129 H129 H 0 1 N N N -7.027  1.116  -0.175 10.360  -5.560  0.357  ARG 17 HG2  polymer 1 1 267 ? ? ? 
PRD_000941 H130 H130 H 0 1 N N N -8.352  2.175  -0.767 9.022   -5.369  -0.802 ARG 17 HG3  polymer 1 1 268 ? ? ? 
PRD_000941 H131 H131 H 0 1 N N N -5.407  2.912  -0.468 10.536  -6.014  -2.656 ARG 17 HD2  polymer 1 1 269 ? ? ? 
PRD_000941 H132 H132 H 0 1 N N N -6.297  2.620  -2.001 11.874  -6.205  -1.498 ARG 17 HD3  polymer 1 1 270 ? ? ? 
PRD_000941 H133 H133 H 0 1 N N N -7.539  4.725  -0.517 9.712   -7.804  -0.633 ARG 17 HE   polymer 1 1 271 ? ? ? 
PRD_000941 H134 H134 H 0 0 N N N -4.566  5.713  -3.068 12.010  -7.553  -3.245 ARG 17 HH11 polymer 1 1 272 ? ? ? 
PRD_000941 H135 H135 H 0 0 N N N -4.770  4.056  -2.608 12.064  -9.198  -3.578 ARG 17 HH12 polymer 1 1 273 ? ? ? 
PRD_000941 H136 H136 H 0 0 N N N -5.955  7.334  -2.178 10.784  -10.667 -2.342 ARG 17 HH21 polymer 1 1 274 ? ? ? 
PRD_000941 H137 H137 H 0 0 N N N -7.198  6.896  -1.055 9.799   -10.091 -1.110 ARG 17 HH22 polymer 1 1 275 ? ? ? 
PRD_000941 H138 H138 H 0 1 N N N -10.334 1.688  3.595  12.071  -1.510  0.866  ARG 18 H    polymer 1 1 276 ? ? ? 
PRD_000941 H139 H139 H 0 1 N N N -12.554 1.190  3.518  10.864  1.079   0.296  ARG 18 HA   polymer 1 1 277 ? ? ? 
PRD_000941 H140 H140 H 0 1 N N N -12.399 3.321  2.240  9.802   1.262   2.569  ARG 18 HB2  polymer 1 1 278 ? ? ? 
PRD_000941 H141 H141 H 0 1 N N N -12.367 2.362  0.721  9.120   -0.132  1.696  ARG 18 HB3  polymer 1 1 279 ? ? ? 
PRD_000941 H142 H142 H 0 1 N N N -14.608 1.495  1.190  10.660  -1.648  2.912  ARG 18 HG2  polymer 1 1 280 ? ? ? 
PRD_000941 H143 H143 H 0 1 N N N -14.642 2.375  2.756  11.342  -0.254  3.786  ARG 18 HG3  polymer 1 1 281 ? ? ? 
PRD_000941 H144 H144 H 0 1 N N N -15.885 3.593  1.027  9.107   0.240   4.741  ARG 18 HD2  polymer 1 1 282 ? ? ? 
PRD_000941 H145 H145 H 0 1 N N N -14.442 4.516  1.567  8.426   -1.154  3.868  ARG 18 HD3  polymer 1 1 283 ? ? ? 
PRD_000941 H146 H146 H 0 1 N N N -14.396 2.903  -0.940 10.610  -2.055  5.415  ARG 18 HE   polymer 1 1 284 ? ? ? 
PRD_000941 H147 H147 H 0 0 N N N -13.160 6.719  -0.649 7.409   -0.719  5.782  ARG 18 HH11 polymer 1 1 285 ? ? ? 
PRD_000941 H148 H148 H 0 0 N N N -13.763 5.915  0.761  7.080   -1.476  7.245  ARG 18 HH12 polymer 1 1 286 ? ? ? 
PRD_000941 H149 H149 H 0 0 N N N -13.156 5.636  -2.679 10.135  -3.100  7.452  ARG 18 HH21 polymer 1 1 287 ? ? ? 
PRD_000941 H150 H150 H 0 0 N N N -13.755 4.016  -2.804 8.657   -2.854  8.212  ARG 18 HH22 polymer 1 1 288 ? ? ? 
# 
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_000941 N1  C1   SING N N 1   
PRD_000941 N1  H1   SING N N 2   
PRD_000941 C1  C2   SING N N 3   
PRD_000941 C1  H2   SING N N 4   
PRD_000941 C1  H3   SING N N 5   
PRD_000941 C2  O1   DOUB N N 6   
PRD_000941 N2  C3   SING N N 7   
PRD_000941 N2  H4   SING N N 8   
PRD_000941 C3  C4   SING N N 9   
PRD_000941 C3  C5   SING N N 10  
PRD_000941 C3  H5   SING N N 11  
PRD_000941 C4  O2   DOUB N N 12  
PRD_000941 C5  C6   SING N N 13  
PRD_000941 C5  C7   SING N N 14  
PRD_000941 C5  H6   SING N N 15  
PRD_000941 C6  H7   SING N N 16  
PRD_000941 C6  H8   SING N N 17  
PRD_000941 C6  H9   SING N N 18  
PRD_000941 C7  H10  SING N N 19  
PRD_000941 C7  H11  SING N N 20  
PRD_000941 C7  H12  SING N N 21  
PRD_000941 N3  C8   SING N N 22  
PRD_000941 N3  H13  SING N N 23  
PRD_000941 C8  C9   SING N N 24  
PRD_000941 C8  C10  SING N N 25  
PRD_000941 C8  H14  SING N N 26  
PRD_000941 C9  O3   DOUB N N 27  
PRD_000941 C10 S1   SING N N 28  
PRD_000941 C10 H15  SING N N 29  
PRD_000941 C10 H16  SING N N 30  
PRD_000941 N4  C11  SING N N 31  
PRD_000941 N4  H17  SING N N 32  
PRD_000941 C11 C12  SING N N 33  
PRD_000941 C11 C13  SING N N 34  
PRD_000941 C11 H18  SING N N 35  
PRD_000941 C12 O4   DOUB N N 36  
PRD_000941 C13 C14  SING N N 37  
PRD_000941 C13 H19  SING N N 38  
PRD_000941 C13 H20  SING N N 39  
PRD_000941 C14 C15  SING N N 40  
PRD_000941 C14 H21  SING N N 41  
PRD_000941 C14 H22  SING N N 42  
PRD_000941 C15 N5   SING N N 43  
PRD_000941 C15 H23  SING N N 44  
PRD_000941 C15 H24  SING N N 45  
PRD_000941 N5  C16  SING N N 46  
PRD_000941 N5  H25  SING N N 47  
PRD_000941 C16 N6   SING N N 48  
PRD_000941 C16 N7   DOUB N N 49  
PRD_000941 N6  H26  SING N N 50  
PRD_000941 N6  H27  SING N N 51  
PRD_000941 N7  H28  SING N N 52  
PRD_000941 N7  H29  SING N N 53  
PRD_000941 N8  C17  SING N N 54  
PRD_000941 N8  H30  SING N N 55  
PRD_000941 C17 C18  SING N N 56  
PRD_000941 C17 C19  SING N N 57  
PRD_000941 C17 H31  SING N N 58  
PRD_000941 C18 O5   DOUB N N 59  
PRD_000941 C19 C20  SING N N 60  
PRD_000941 C19 H32  SING N N 61  
PRD_000941 C19 H33  SING N N 62  
PRD_000941 C20 H34  SING N N 63  
PRD_000941 C20 H35  SING N N 64  
PRD_000941 C20 H36  SING N N 65  
PRD_000941 N9  C21  SING N N 66  
PRD_000941 N9  H37  SING N N 67  
PRD_000941 C21 C22  SING N N 68  
PRD_000941 C21 C23  SING N N 69  
PRD_000941 C21 H38  SING N N 70  
PRD_000941 C22 O6   DOUB N N 71  
PRD_000941 C23 C24  SING N N 72  
PRD_000941 C23 C25  SING N N 73  
PRD_000941 C23 H39  SING N N 74  
PRD_000941 C24 H40  SING N N 75  
PRD_000941 C24 H41  SING N N 76  
PRD_000941 C24 H42  SING N N 77  
PRD_000941 C25 H43  SING N N 78  
PRD_000941 C25 H44  SING N N 79  
PRD_000941 C25 H45  SING N N 80  
PRD_000941 N10 C26  SING N N 81  
PRD_000941 N10 H46  SING N N 82  
PRD_000941 C26 C27  SING N N 83  
PRD_000941 C26 C28  SING N N 84  
PRD_000941 C26 H47  SING N N 85  
PRD_000941 C27 O7   DOUB N N 86  
PRD_000941 C28 S2   SING N N 87  
PRD_000941 C28 H48  SING N N 88  
PRD_000941 C28 H49  SING N N 89  
PRD_000941 N11 C29  SING N N 90  
PRD_000941 N11 H50  SING N N 91  
PRD_000941 C29 C30  SING N N 92  
PRD_000941 C29 C31  SING N N 93  
PRD_000941 C29 H51  SING N N 94  
PRD_000941 C30 O8   DOUB N N 95  
PRD_000941 C31 C32  SING N N 96  
PRD_000941 C31 H52  SING N N 97  
PRD_000941 C31 H53  SING N N 98  
PRD_000941 C32 C33  SING N N 99  
PRD_000941 C32 H54  SING N N 100 
PRD_000941 C32 H55  SING N N 101 
PRD_000941 C33 N12  SING N N 102 
PRD_000941 C33 H56  SING N N 103 
PRD_000941 C33 H57  SING N N 104 
PRD_000941 N12 C34  SING N N 105 
PRD_000941 N12 H58  SING N N 106 
PRD_000941 C34 N13  SING N N 107 
PRD_000941 C34 N14  DOUB N N 108 
PRD_000941 N13 H59  SING N N 109 
PRD_000941 N13 H60  SING N N 110 
PRD_000941 N14 H61  SING N N 111 
PRD_000941 N14 H62  SING N N 112 
PRD_000941 N15 C35  SING N N 113 
PRD_000941 N15 H63  SING N N 114 
PRD_000941 C35 C36  SING N N 115 
PRD_000941 C35 C37  SING N N 116 
PRD_000941 C35 H64  SING N N 117 
PRD_000941 C36 O9   DOUB N N 118 
PRD_000941 C37 C38  SING N N 119 
PRD_000941 C37 H65  SING N N 120 
PRD_000941 C37 H66  SING N N 121 
PRD_000941 C38 C39  SING N N 122 
PRD_000941 C38 H67  SING N N 123 
PRD_000941 C38 H68  SING N N 124 
PRD_000941 C39 N16  SING N N 125 
PRD_000941 C39 H69  SING N N 126 
PRD_000941 C39 H70  SING N N 127 
PRD_000941 N16 C40  SING N N 128 
PRD_000941 N16 H71  SING N N 129 
PRD_000941 C40 N17  SING N N 130 
PRD_000941 C40 N18  DOUB N N 131 
PRD_000941 N17 H72  SING N N 132 
PRD_000941 N17 H73  SING N N 133 
PRD_000941 N18 H74  SING N N 134 
PRD_000941 N18 H75  SING N N 135 
PRD_000941 N19 C41  SING N N 136 
PRD_000941 N19 H76  SING N N 137 
PRD_000941 C41 C42  SING N N 138 
PRD_000941 C41 H77  SING N N 139 
PRD_000941 C41 H78  SING N N 140 
PRD_000941 C42 O10  DOUB N N 141 
PRD_000941 N20 C43  SING N N 142 
PRD_000941 N20 H79  SING N N 143 
PRD_000941 C43 C44  SING N N 144 
PRD_000941 C43 C45  SING N N 145 
PRD_000941 C43 H80  SING N N 146 
PRD_000941 C44 O11  DOUB N N 147 
PRD_000941 C45 C46  SING N N 148 
PRD_000941 C45 C47  SING N N 149 
PRD_000941 C45 H81  SING N N 150 
PRD_000941 C46 H82  SING N N 151 
PRD_000941 C46 H83  SING N N 152 
PRD_000941 C46 H84  SING N N 153 
PRD_000941 C47 H85  SING N N 154 
PRD_000941 C47 H86  SING N N 155 
PRD_000941 C47 H87  SING N N 156 
PRD_000941 N21 C48  SING N N 157 
PRD_000941 N21 H88  SING N N 158 
PRD_000941 C48 C49  SING N N 159 
PRD_000941 C48 C50  SING N N 160 
PRD_000941 C48 H89  SING N N 161 
PRD_000941 C49 O12  DOUB N N 162 
PRD_000941 C50 S3   SING N N 163 
PRD_000941 C50 H90  SING N N 164 
PRD_000941 C50 H91  SING N N 165 
PRD_000941 N22 C51  SING N N 166 
PRD_000941 N22 H92  SING N N 167 
PRD_000941 C51 C52  SING N N 168 
PRD_000941 C51 C53  SING N N 169 
PRD_000941 C51 H93  SING N N 170 
PRD_000941 C52 O13  DOUB N N 171 
PRD_000941 C53 C54  SING N N 172 
PRD_000941 C53 H94  SING N N 173 
PRD_000941 C53 H95  SING N N 174 
PRD_000941 C54 C55  SING N N 175 
PRD_000941 C54 H96  SING N N 176 
PRD_000941 C54 H97  SING N N 177 
PRD_000941 C55 N23  SING N N 178 
PRD_000941 C55 H98  SING N N 179 
PRD_000941 C55 H99  SING N N 180 
PRD_000941 N23 C56  SING N N 181 
PRD_000941 N23 H100 SING N N 182 
PRD_000941 C56 N24  SING N N 183 
PRD_000941 C56 N25  DOUB N N 184 
PRD_000941 N24 H101 SING N N 185 
PRD_000941 N24 H102 SING N N 186 
PRD_000941 N25 H103 SING N N 187 
PRD_000941 N25 H104 SING N N 188 
PRD_000941 N26 C57  SING N N 189 
PRD_000941 N26 H105 SING N N 190 
PRD_000941 C57 C58  SING N N 191 
PRD_000941 C57 C59  SING N N 192 
PRD_000941 C57 H106 SING N N 193 
PRD_000941 C58 O14  DOUB N N 194 
PRD_000941 C59 C60  SING N N 195 
PRD_000941 C59 H107 SING N N 196 
PRD_000941 C59 H108 SING N N 197 
PRD_000941 C60 H109 SING N N 198 
PRD_000941 C60 H110 SING N N 199 
PRD_000941 C60 H111 SING N N 200 
PRD_000941 N27 C61  SING N N 201 
PRD_000941 N27 H112 SING N N 202 
PRD_000941 C61 C62  SING N N 203 
PRD_000941 C61 C63  SING N N 204 
PRD_000941 C61 H113 SING N N 205 
PRD_000941 C62 O15  DOUB N N 206 
PRD_000941 C63 C64  SING N N 207 
PRD_000941 C63 C65  SING N N 208 
PRD_000941 C63 H114 SING N N 209 
PRD_000941 C64 H115 SING N N 210 
PRD_000941 C64 H116 SING N N 211 
PRD_000941 C64 H117 SING N N 212 
PRD_000941 C65 H118 SING N N 213 
PRD_000941 C65 H119 SING N N 214 
PRD_000941 C65 H120 SING N N 215 
PRD_000941 N28 C66  SING N N 216 
PRD_000941 N28 H121 SING N N 217 
PRD_000941 C66 C67  SING N N 218 
PRD_000941 C66 C68  SING N N 219 
PRD_000941 C66 H122 SING N N 220 
PRD_000941 C67 O16  DOUB N N 221 
PRD_000941 C68 S4   SING N N 222 
PRD_000941 C68 H123 SING N N 223 
PRD_000941 C68 H124 SING N N 224 
PRD_000941 N29 C69  SING N N 225 
PRD_000941 N29 H125 SING N N 226 
PRD_000941 C69 C70  SING N N 227 
PRD_000941 C69 C71  SING N N 228 
PRD_000941 C69 H126 SING N N 229 
PRD_000941 C70 O17  DOUB N N 230 
PRD_000941 C71 C72  SING N N 231 
PRD_000941 C71 H127 SING N N 232 
PRD_000941 C71 H128 SING N N 233 
PRD_000941 C72 C73  SING N N 234 
PRD_000941 C72 H129 SING N N 235 
PRD_000941 C72 H130 SING N N 236 
PRD_000941 C73 N30  SING N N 237 
PRD_000941 C73 H131 SING N N 238 
PRD_000941 C73 H132 SING N N 239 
PRD_000941 N30 C74  SING N N 240 
PRD_000941 N30 H133 SING N N 241 
PRD_000941 C74 N31  SING N N 242 
PRD_000941 C74 N32  DOUB N N 243 
PRD_000941 N31 H134 SING N N 244 
PRD_000941 N31 H135 SING N N 245 
PRD_000941 N32 H136 SING N N 246 
PRD_000941 N32 H137 SING N N 247 
PRD_000941 N33 C75  SING N N 248 
PRD_000941 N33 H138 SING N N 249 
PRD_000941 C75 C76  SING N N 250 
PRD_000941 C75 C77  SING N N 251 
PRD_000941 C75 H139 SING N N 252 
PRD_000941 C76 O18  DOUB N N 253 
PRD_000941 C77 C78  SING N N 254 
PRD_000941 C77 H140 SING N N 255 
PRD_000941 C77 H141 SING N N 256 
PRD_000941 C78 C79  SING N N 257 
PRD_000941 C78 H142 SING N N 258 
PRD_000941 C78 H143 SING N N 259 
PRD_000941 C79 N34  SING N N 260 
PRD_000941 C79 H144 SING N N 261 
PRD_000941 C79 H145 SING N N 262 
PRD_000941 N34 C80  SING N N 263 
PRD_000941 N34 H146 SING N N 264 
PRD_000941 C80 N35  SING N N 265 
PRD_000941 C80 N36  DOUB N N 266 
PRD_000941 N35 H147 SING N N 267 
PRD_000941 N35 H148 SING N N 268 
PRD_000941 N36 H149 SING N N 269 
PRD_000941 N36 H150 SING N N 270 
PRD_000941 N1  C76  SING N N 271 
PRD_000941 C2  N2   SING N N 272 
PRD_000941 C4  N3   SING N N 273 
PRD_000941 C9  N4   SING N N 274 
PRD_000941 S1  S4   SING N N 275 
PRD_000941 C12 N8   SING N N 276 
PRD_000941 C18 N9   SING N N 277 
PRD_000941 C22 N10  SING N N 278 
PRD_000941 C27 N11  SING N N 279 
PRD_000941 S2  S3   SING N N 280 
PRD_000941 C30 N15  SING N N 281 
PRD_000941 C36 N19  SING N N 282 
PRD_000941 C42 N20  SING N N 283 
PRD_000941 C44 N21  SING N N 284 
PRD_000941 C49 N22  SING N N 285 
PRD_000941 C52 N26  SING N N 286 
PRD_000941 C58 N27  SING N N 287 
PRD_000941 C62 N28  SING N N 288 
PRD_000941 C67 N29  SING N N 289 
PRD_000941 C70 N33  SING N N 290 
# 
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_000941 InChI            InChI                1.03  
"InChI=1S/C80H144N36O18S4/c1-11-41-61(121)115-57(39(7)8)73(133)111-51-35-137-136-34-50(110-72(132)56(38(5)6)114-54(118)32-100-59(119)43(19-13-25-93-75(81)82)103-65(125)47(107-69(51)129)23-17-29-97-79(89)90)68(128)106-46(22-16-28-96-78(87)88)64(124)102-42(12-2)62(122)116-58(40(9)10)74(134)112-52-36-138-135-33-49(67(127)105-45(63(123)101-41)21-15-27-95-77(85)86)109-71(131)55(37(3)4)113-53(117)31-99-60(120)44(20-14-26-94-76(83)84)104-66(126)48(108-70(52)130)24-18-30-98-80(91)92/h37-52,55-58H,11-36H2,1-10H3,(H,99,120)(H,100,119)(H,101,123)(H,102,124)(H,103,125)(H,104,126)(H,105,127)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,117)(H,114,118)(H,115,121)(H,116,122)(H4,81,82,93)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)/p+6/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1" 
PRD_000941 InChIKey         InChI                1.03  WDICOMAGRRCOAD-KHVNWLQCSA-T 
PRD_000941 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2" 
PRD_000941 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]3CSSC[CH](NC(=O)[CH](NC1=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](C(C)C)C(=O)N3)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](C(C)C)C(=O)N2" 
PRD_000941 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C" 
PRD_000941 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC3=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)CCCNC(=[NH2+])N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C" 
# 
