data_PRDCC_000998
# 
_chem_comp.id                                    PRD_000998 
_chem_comp.name                                  "[Aba3,16]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_000998 N1   N1   N 0 1 N N N -11.305 -0.952 1.640  -7.425  -4.310  1.909  GLY 1  N    polymer 1 1 1   ? ? ? 
PRD_000998 C1   C1   C 0 1 N N N -11.826 -2.256 1.420  -7.468  -5.779  1.867  GLY 1  CA   polymer 1 1 2   ? ? ? 
PRD_000998 C2   C2   C 0 1 N N N -10.926 -3.119 0.577  -6.141  -6.309  1.376  GLY 1  C    polymer 1 1 3   ? ? ? 
PRD_000998 O1   O1   O 0 1 N N N -10.845 -4.332 0.797  -5.278  -6.600  2.178  GLY 1  O    polymer 1 1 4   ? ? ? 
PRD_000998 N2   N2   N 0 1 N N N -10.218 -2.529 -0.374 -5.921  -6.461  0.053  VAL 2  N    polymer 1 1 5   ? ? ? 
PRD_000998 C3   C3   C 0 1 N N S -9.360  -3.343 -1.217 -4.644  -6.998  -0.423 VAL 2  CA   polymer 1 1 6   ? ? ? 
PRD_000998 C4   C4   C 0 1 N N N -7.917  -3.288 -0.732 -4.403  -6.565  -1.849 VAL 2  C    polymer 1 1 7   ? ? ? 
PRD_000998 O2   O2   O 0 1 N N N -7.320  -2.218 -0.633 -5.346  -6.224  -2.533 VAL 2  O    polymer 1 1 8   ? ? ? 
PRD_000998 C5   C5   C 0 1 N N N -9.486  -3.015 -2.755 -4.683  -8.527  -0.368 VAL 2  CB   polymer 1 1 9   ? ? ? 
PRD_000998 C6   C6   C 0 1 N N N -9.138  -1.571 -3.083 -4.922  -8.980  1.074  VAL 2  CG1  polymer 1 1 10  ? ? ? 
PRD_000998 C7   C7   C 0 1 N N N -8.650  -3.976 -3.591 -5.817  -9.041  -1.257 VAL 2  CG2  polymer 1 1 11  ? ? ? 
PRD_000998 N3   N3   N 0 1 N N N -7.380  -4.422 -0.387 -3.147  -6.561  -2.332 ABA 3  N    polymer 1 1 12  ? ? ? 
PRD_000998 C8   C8   C 0 1 N N S -6.032  -4.496 0.103  -2.837  -6.294  -3.732 ABA 3  CA   polymer 1 1 13  ? ? ? 
PRD_000998 C9   C9   C 0 1 N N N -5.082  -4.453 -1.064 -3.362  -4.952  -4.163 ABA 3  C    polymer 1 1 14  ? ? ? 
PRD_000998 O3   O3   O 0 1 N N N -5.123  -5.312 -1.941 -4.530  -4.825  -4.461 ABA 3  O    polymer 1 1 15  ? ? ? 
PRD_000998 C10  C10  C 0 1 N N N -5.815  -5.773 0.927  -3.434  -7.391  -4.620 ABA 3  CB   polymer 1 1 16  ? ? ? 
PRD_000998 C11  C11  C 0 1 N N N -4.426  -5.894 1.514  -2.755  -8.726  -4.309 ABA 3  CG   polymer 1 1 17  ? ? ? 
PRD_000998 N4   N4   N 0 1 N N N -4.274  -3.440 -1.104 -2.527  -3.891  -4.231 ARG 4  N    polymer 1 1 18  ? ? ? 
PRD_000998 C12  C12  C 0 1 N N S -3.288  -3.278 -2.136 -3.047  -2.590  -4.658 ARG 4  CA   polymer 1 1 19  ? ? ? 
PRD_000998 C13  C13  C 0 1 N N N -1.951  -3.189 -1.474 -1.944  -1.754  -5.247 ARG 4  C    polymer 1 1 20  ? ? ? 
PRD_000998 O4   O4   O 0 1 N N N -1.820  -2.572 -0.410 -1.482  -2.069  -6.334 ARG 4  O    polymer 1 1 21  ? ? ? 
PRD_000998 C14  C14  C 0 1 N N N -3.547  -2.010 -2.978 -3.707  -1.892  -3.473 ARG 4  CB   polymer 1 1 22  ? ? ? 
PRD_000998 C15  C15  C 0 1 N N N -4.841  -2.003 -3.818 -4.955  -2.671  -3.053 ARG 4  CG   polymer 1 1 23  ? ? ? 
PRD_000998 C16  C16  C 0 1 N N N -4.828  -3.033 -4.962 -5.693  -1.900  -1.956 ARG 4  CD   polymer 1 1 24  ? ? ? 
PRD_000998 N5   N5   N 0 1 N N N -4.857  -4.424 -4.487 -6.960  -2.570  -1.656 ARG 4  NE   polymer 1 1 25  ? ? ? 
PRD_000998 C17  C17  C 0 1 N N N -4.553  -5.505 -5.209 -7.844  -2.001  -0.781 ARG 4  CZ   polymer 1 1 26  ? ? ? 
PRD_000998 N6   N6   N 0 1 N N N -4.179  -5.393 -6.471 -7.597  -0.794  -0.275 ARG 4  NH1  polymer 1 1 27  ? ? ? 
PRD_000998 N7   N7   N 1 1 N N N -4.638  -6.701 -4.653 -8.953  -2.653  -0.435 ARG 4  NH2  polymer 1 1 28  ? ? ? 
PRD_000998 N8   N8   N 0 1 N N N -0.977  -3.815 -2.024 -1.441  -0.676  -4.625 CYS 5  N    polymer 1 1 29  ? ? ? 
PRD_000998 C18  C18  C 0 1 N N R 0.305   -3.749 -1.427 -0.373  0.125   -5.229 CYS 5  CA   polymer 1 1 30  ? ? ? 
PRD_000998 C19  C19  C 0 1 N N N 1.177   -2.825 -2.221 0.929   -0.634  -5.169 CYS 5  C    polymer 1 1 31  ? ? ? 
PRD_000998 O5   O5   O 0 1 N N N 1.269   -2.913 -3.451 0.935   -1.822  -4.923 CYS 5  O    polymer 1 1 32  ? ? ? 
PRD_000998 C20  C20  C 0 1 N N N 0.947   -5.110 -1.270 -0.216  1.439   -4.459 CYS 5  CB   polymer 1 1 33  ? ? ? 
PRD_000998 S1   S1   S 0 1 N N N -0.129  -6.372 -0.469 -1.826  2.254   -4.278 CYS 5  SG   polymer 1 1 34  ? ? ? 
PRD_000998 N9   N9   N 0 1 N N N 1.784   -1.943 -1.528 2.090   0.022   -5.388 VAL 6  N    polymer 1 1 35  ? ? ? 
PRD_000998 C21  C21  C 0 1 N N S 2.598   -0.915 -2.116 3.360   -0.710  -5.356 VAL 6  CA   polymer 1 1 36  ? ? ? 
PRD_000998 C22  C22  C 0 1 N N N 4.014   -1.052 -1.609 4.187   -0.247  -4.192 VAL 6  C    polymer 1 1 37  ? ? ? 
PRD_000998 O6   O6   O 0 1 N N N 4.237   -1.164 -0.409 3.668   -0.250  -3.084 VAL 6  O    polymer 1 1 38  ? ? ? 
PRD_000998 C23  C23  C 0 1 N N N 2.068   0.511  -1.739 4.089   -0.504  -6.680 VAL 6  CB   polymer 1 1 39  ? ? ? 
PRD_000998 C24  C24  C 0 1 N N N 2.885   1.606  -2.419 3.276   -1.134  -7.813 VAL 6  CG1  polymer 1 1 40  ? ? ? 
PRD_000998 C25  C25  C 0 1 N N N 0.588   0.663  -2.075 4.254   0.994   -6.944 VAL 6  CG2  polymer 1 1 41  ? ? ? 
PRD_000998 N10  N10  N 0 1 N N N 4.950   -1.101 -2.506 5.452   0.179   -4.300 CYS 7  N    polymer 1 1 42  ? ? ? 
PRD_000998 C26  C26  C 0 1 N N R 6.335   -1.099 -2.137 6.295   0.352   -3.110 CYS 7  CA   polymer 1 1 43  ? ? ? 
PRD_000998 C27  C27  C 0 1 N N N 6.903   0.249  -2.423 6.350   -0.938  -2.341 CYS 7  C    polymer 1 1 44  ? ? ? 
PRD_000998 O7   O7   O 0 1 N N N 6.645   0.838  -3.481 5.544   -1.812  -2.584 CYS 7  O    polymer 1 1 45  ? ? ? 
PRD_000998 C28  C28  C 0 1 N N N 7.135   -2.173 -2.847 5.729   1.466   -2.226 CYS 7  CB   polymer 1 1 46  ? ? ? 
PRD_000998 S2   S2   S 0 1 N N N 6.656   -3.893 -2.436 6.704   2.976   -2.489 CYS 7  SG   polymer 1 1 47  ? ? ? 
PRD_000998 N11  N11  N 0 1 N N N 7.629   0.753  -1.488 7.273   -1.138  -1.378 ARG 8  N    polymer 1 1 48  ? ? ? 
PRD_000998 C29  C29  C 0 1 N N S 8.185   2.063  -1.601 7.352   -2.429  -0.695 ARG 8  CA   polymer 1 1 49  ? ? ? 
PRD_000998 C30  C30  C 0 1 N N N 9.490   2.146  -0.838 8.283   -2.369  0.485  ARG 8  C    polymer 1 1 50  ? ? ? 
PRD_000998 O8   O8   O 0 1 N N N 9.512   2.008  0.395  9.484   -2.378  0.287  ARG 8  O    polymer 1 1 51  ? ? ? 
PRD_000998 C31  C31  C 0 1 N N N 7.188   3.103  -1.090 7.872   -3.489  -1.671 ARG 8  CB   polymer 1 1 52  ? ? ? 
PRD_000998 C32  C32  C 0 1 N N N 7.589   4.532  -1.377 7.838   -4.863  -0.998 ARG 8  CG   polymer 1 1 53  ? ? ? 
PRD_000998 C33  C33  C 0 1 N N N 6.523   5.498  -0.923 8.462   -5.903  -1.930 ARG 8  CD   polymer 1 1 54  ? ? ? 
PRD_000998 N12  N12  N 0 1 N N N 6.798   6.854  -1.397 8.430   -7.218  -1.286 ARG 8  NE   polymer 1 1 55  ? ? ? 
PRD_000998 C34  C34  C 0 1 N N N 5.975   7.894  -1.281 8.937   -8.311  -1.935 ARG 8  CZ   polymer 1 1 56  ? ? ? 
PRD_000998 N13  N13  N 0 1 N N N 4.867   7.794  -0.556 9.460   -8.179  -3.152 ARG 8  NH1  polymer 1 1 57  ? ? ? 
PRD_000998 N14  N14  N 1 1 N N N 6.274   9.038  -1.882 8.907   -9.506  -1.349 ARG 8  NH2  polymer 1 1 58  ? ? ? 
PRD_000998 N15  N15  N 0 1 N N N 10.562  2.313  -1.593 7.818   -2.307  1.742  ARG 9  N    polymer 1 1 59  ? ? ? 
PRD_000998 C35  C35  C 0 1 N N S 11.929  2.486  -1.112 8.595   -2.789  2.880  ARG 9  CA   polymer 1 1 60  ? ? ? 
PRD_000998 C36  C36  C 0 1 N N N 12.318  1.419  -0.078 7.695   -3.173  4.013  ARG 9  C    polymer 1 1 61  ? ? ? 
PRD_000998 O9   O9   O 0 1 N N N 12.702  1.724  1.056  7.777   -4.331  4.428  ARG 9  O    polymer 1 1 62  ? ? ? 
PRD_000998 C37  C37  C 0 1 N N N 12.143  3.908  -0.576 9.660   -1.780  3.300  ARG 9  CB   polymer 1 1 63  ? ? ? 
PRD_000998 C38  C38  C 0 1 N N N 13.606  4.291  -0.338 10.480  -2.356  4.456  ARG 9  CG   polymer 1 1 64  ? ? ? 
PRD_000998 C39  C39  C 0 1 N N N 14.402  4.310  -1.636 11.627  -1.401  4.793  ARG 9  CD   polymer 1 1 65  ? ? ? 
PRD_000998 N16  N16  N 0 1 N N N 13.889  5.319  -2.584 12.412  -1.952  5.900  ARG 9  NE   polymer 1 1 66  ? ? ? 
PRD_000998 C40  C40  C 0 1 N N N 14.243  5.412  -3.873 13.496  -1.268  6.377  ARG 9  CZ   polymer 1 1 67  ? ? ? 
PRD_000998 N17  N17  N 0 1 N N N 15.044  4.512  -4.412 13.838  -0.100  5.835  ARG 9  NH1  polymer 1 1 68  ? ? ? 
PRD_000998 N18  N18  N 1 1 N N N 13.773  6.400  -4.626 14.211  -1.769  7.383  ARG 9  NH2  polymer 1 1 69  ? ? ? 
PRD_000998 N19  N19  N 0 1 N N N 12.159  0.176  -0.453 6.813   -2.378  4.613  GLY 10 N    polymer 1 1 70  ? ? ? 
PRD_000998 C41  C41  C 0 1 N N N 12.555  -0.901 0.399  6.954   -0.959  4.867  GLY 10 CA   polymer 1 1 71  ? ? ? 
PRD_000998 C42  C42  C 0 1 N N N 11.465  -1.348 1.354  5.727   -0.211  4.419  GLY 10 C    polymer 1 1 72  ? ? ? 
PRD_000998 O10  O10  O 0 1 N N N 11.577  -2.406 1.967  4.638   -0.729  4.507  GLY 10 O    polymer 1 1 73  ? ? ? 
PRD_000998 N20  N20  N 0 1 N N N 10.409  -0.578 1.481  5.865   1.035   3.929  VAL 11 N    polymer 1 1 74  ? ? ? 
PRD_000998 C43  C43  C 0 1 N N S 9.352   -0.929 2.400  4.674   1.817   3.574  VAL 11 CA   polymer 1 1 75  ? ? ? 
PRD_000998 C44  C44  C 0 1 N N N 8.168   -1.443 1.615  5.043   2.802   2.497  VAL 11 C    polymer 1 1 76  ? ? ? 
PRD_000998 O11  O11  O 0 1 N N N 7.652   -0.751 0.760  6.175   2.809   2.056  VAL 11 O    polymer 1 1 77  ? ? ? 
PRD_000998 C45  C45  C 0 1 N N N 8.904   0.304  3.242  4.192   2.579   4.811  VAL 11 CB   polymer 1 1 78  ? ? ? 
PRD_000998 C46  C46  C 0 1 N N N 7.782   -0.055 4.210  3.844   1.583   5.919  VAL 11 CG1  polymer 1 1 79  ? ? ? 
PRD_000998 C47  C47  C 0 1 N N N 10.083  0.907  3.993  5.299   3.516   5.297  VAL 11 CG2  polymer 1 1 80  ? ? ? 
PRD_000998 N21  N21  N 0 1 N N N 7.755   -2.640 1.884  4.128   3.671   2.024  CYS 12 N    polymer 1 1 81  ? ? ? 
PRD_000998 C48  C48  C 0 1 N N R 6.586   -3.162 1.239  4.541   4.633   0.995  CYS 12 CA   polymer 1 1 82  ? ? ? 
PRD_000998 C49  C49  C 0 1 N N N 5.470   -3.245 2.242  3.448   5.647   0.783  CYS 12 C    polymer 1 1 83  ? ? ? 
PRD_000998 O12  O12  O 0 1 N N N 5.588   -3.913 3.274  3.597   6.777   1.192  CYS 12 O    polymer 1 1 84  ? ? ? 
PRD_000998 C50  C50  C 0 1 N N N 6.843   -4.508 0.548  4.809   3.886   -0.312 CYS 12 CB   polymer 1 1 85  ? ? ? 
PRD_000998 S3   S3   S 0 1 N N N 7.929   -4.401 -0.925 6.588   3.915   -0.671 CYS 12 SG   polymer 1 1 86  ? ? ? 
PRD_000998 N22  N22  N 0 1 N N N 4.406   -2.555 1.964  2.314   5.293   0.151  ARG 13 N    polymer 1 1 87  ? ? ? 
PRD_000998 C51  C51  C 0 1 N N S 3.311   -2.429 2.876  1.310   6.305   -0.181 ARG 13 CA   polymer 1 1 88  ? ? ? 
PRD_000998 C52  C52  C 0 1 N N N 2.008   -2.855 2.235  -0.050  5.656   -0.304 ARG 13 C    polymer 1 1 89  ? ? ? 
PRD_000998 O13  O13  O 0 1 N N N 1.603   -2.311 1.210  -0.271  4.621   0.295  ARG 13 O    polymer 1 1 90  ? ? ? 
PRD_000998 C53  C53  C 0 1 N N N 3.220   -0.964 3.308  1.694   6.962   -1.510 ARG 13 CB   polymer 1 1 91  ? ? ? 
PRD_000998 C54  C54  C 0 1 N N N 2.027   -0.620 4.178  3.010   7.724   -1.340 ARG 13 CG   polymer 1 1 92  ? ? ? 
PRD_000998 C55  C55  C 0 1 N N N 2.045   0.846  4.556  3.394   8.380   -2.668 ARG 13 CD   polymer 1 1 93  ? ? ? 
PRD_000998 N23  N23  N 0 1 N N N 3.259   1.205  5.298  4.653   9.111   -2.506 ARG 13 NE   polymer 1 1 94  ? ? ? 
PRD_000998 C56  C56  C 0 1 N N N 3.764   2.433  5.395  5.196   9.781   -3.567 ARG 13 CZ   polymer 1 1 95  ? ? ? 
PRD_000998 N24  N24  N 0 1 N N N 3.170   3.451  4.787  4.580   9.771   -4.747 ARG 13 NH1  polymer 1 1 96  ? ? ? 
PRD_000998 N25  N25  N 1 1 N N N 4.872   2.631  6.091  6.342   10.445  -3.419 ARG 13 NH2  polymer 1 1 97  ? ? ? 
PRD_000998 N26  N26  N 0 1 N N N 1.370   -3.840 2.801  -1.000  6.240   -1.048 CYS 14 N    polymer 1 1 98  ? ? ? 
PRD_000998 C57  C57  C 0 1 N N R 0.045   -4.173 2.381  -2.224  5.576   -1.476 CYS 14 CA   polymer 1 1 99  ? ? ? 
PRD_000998 C58  C58  C 0 1 N N N -0.919  -3.323 3.143  -3.255  5.630   -0.378 CYS 14 C    polymer 1 1 100 ? ? ? 
PRD_000998 O14  O14  O 0 1 N N N -0.917  -3.306 4.392  -2.951  6.066   0.710  CYS 14 O    polymer 1 1 101 ? ? ? 
PRD_000998 C59  C59  C 0 1 N N N -0.269  -5.658 2.496  -1.967  4.139   -1.908 CYS 14 CB   polymer 1 1 102 ? ? ? 
PRD_000998 S4   S4   S 0 1 N N N 0.714   -6.705 1.353  -1.320  4.123   -3.606 CYS 14 SG   polymer 1 1 103 ? ? ? 
PRD_000998 N27  N27  N 0 1 N N N -1.679  -2.562 2.423  -4.509  5.197   -0.602 VAL 15 N    polymer 1 1 104 ? ? ? 
PRD_000998 C60  C60  C 0 1 N N S -2.563  -1.613 3.042  -5.556  5.366   0.404  VAL 15 CA   polymer 1 1 105 ? ? ? 
PRD_000998 C61  C61  C 0 1 N N N -3.979  -1.683 2.461  -5.425  4.327   1.486  VAL 15 C    polymer 1 1 106 ? ? ? 
PRD_000998 O15  O15  O 0 1 N N N -4.171  -1.904 1.258  -4.542  3.497   1.428  VAL 15 O    polymer 1 1 107 ? ? ? 
PRD_000998 C62  C62  C 0 1 N N N -1.970  -0.173 2.935  -6.922  5.225   -0.272 VAL 15 CB   polymer 1 1 108 ? ? ? 
PRD_000998 C63  C63  C 0 1 N N N -1.799  0.281  1.491  -7.069  6.296   -1.354 VAL 15 CG1  polymer 1 1 109 ? ? ? 
PRD_000998 C64  C64  C 0 1 N N N -2.788  0.822  3.731  -7.036  3.838   -0.908 VAL 15 CG2  polymer 1 1 110 ? ? ? 
PRD_000998 N28  N28  N 0 1 N N N -4.959  -1.540 3.326  -6.288  4.324   2.522  ABA 16 N    polymer 1 1 111 ? ? ? 
PRD_000998 C65  C65  C 0 1 N N S -6.338  -1.541 2.923  -6.147  3.355   3.608  ABA 16 CA   polymer 1 1 112 ? ? ? 
PRD_000998 C66  C66  C 0 1 N N N -6.703  -0.176 2.369  -7.470  2.686   3.883  ABA 16 C    polymer 1 1 113 ? ? ? 
PRD_000998 O16  O16  O 0 1 N N N -6.542  0.847  3.032  -8.459  3.357   4.078  ABA 16 O    polymer 1 1 114 ? ? ? 
PRD_000998 C67  C67  C 0 1 N N N -7.247  -1.901 4.101  -5.681  4.083   4.872  ABA 16 CB   polymer 1 1 115 ? ? ? 
PRD_000998 C68  C68  C 0 1 N N N -8.720  -1.974 3.751  -4.278  4.650   4.646  ABA 16 CG   polymer 1 1 116 ? ? ? 
PRD_000998 N29  N29  N 0 1 N N N -7.132  -0.160 1.153  -7.545  1.339   3.916  ARG 17 N    polymer 1 1 117 ? ? ? 
PRD_000998 C69  C69  C 0 1 N N S -7.555  1.035  0.492  -8.779  0.670   4.324  ARG 17 CA   polymer 1 1 118 ? ? ? 
PRD_000998 C70  C70  C 0 1 N N N -9.069  0.958  0.320  -8.497  -0.642  4.983  ARG 17 C    polymer 1 1 119 ? ? ? 
PRD_000998 O17  O17  O 0 1 N N N -9.570  0.415  -0.677 -8.373  -0.612  6.214  ARG 17 O    polymer 1 1 120 ? ? ? 
PRD_000998 C71  C71  C 0 1 N N N -6.852  1.155  -0.870 -9.740  0.533   3.151  ARG 17 CB   polymer 1 1 121 ? ? ? 
PRD_000998 C72  C72  C 0 1 N N N -5.308  1.049  -0.837 -10.188 1.923   2.693  ARG 17 CG   polymer 1 1 122 ? ? ? 
PRD_000998 C73  C73  C 0 1 N N N -4.595  2.267  -0.217 -11.154 1.785   1.514  ARG 17 CD   polymer 1 1 123 ? ? ? 
PRD_000998 N30  N30  N 0 1 N N N -4.926  2.518  1.198  -11.582 3.115   1.076  ARG 17 NE   polymer 1 1 124 ? ? ? 
PRD_000998 C74  C74  C 0 1 N N N -4.324  3.437  1.970  -12.453 3.243   0.029  ARG 17 CZ   polymer 1 1 125 ? ? ? 
PRD_000998 N31  N31  N 0 1 N N N -3.259  4.112  1.524  -12.911 2.158   -0.592 ARG 17 NH1  polymer 1 1 126 ? ? ? 
PRD_000998 N32  N32  N 1 1 N N N -4.772  3.651  3.198  -12.842 4.453   -0.370 ARG 17 NH2  polymer 1 1 127 ? ? ? 
PRD_000998 N33  N33  N 0 1 N N N -9.771  1.384  1.360  -8.360  -1.842  4.423  ARG 18 N    polymer 1 1 128 ? ? ? 
PRD_000998 C75  C75  C 0 1 N N S -11.240 1.446  1.420  -8.026  -2.159  3.040  ARG 18 CA   polymer 1 1 129 ? ? ? 
PRD_000998 C76  C76  C 0 1 N N N -11.872 0.086  1.092  -8.149  -3.655  2.839  ARG 18 C    polymer 1 1 130 ? ? ? 
PRD_000998 O18  O18  O 0 1 N N N -12.833 -0.014 0.321  -8.935  -4.278  3.529  ARG 18 O    polymer 1 1 131 ? ? ? 
PRD_000998 C77  C77  C 0 1 N N N -11.788 2.506  0.479  -6.585  -1.734  2.748  ARG 18 CB   polymer 1 1 132 ? ? ? 
PRD_000998 C78  C78  C 0 1 N N N -13.123 3.077  0.925  -5.640  -2.424  3.734  ARG 18 CG   polymer 1 1 133 ? ? ? 
PRD_000998 C79  C79  C 0 1 N N N -13.759 3.916  -0.152 -4.192  -2.091  3.370  ARG 18 CD   polymer 1 1 134 ? ? ? 
PRD_000998 N34  N34  N 0 1 N N N -14.403 3.087  -1.183 -3.284  -2.843  4.240  ARG 18 NE   polymer 1 1 135 ? ? ? 
PRD_000998 C80  C80  C 0 1 N N N -14.779 3.527  -2.390 -1.935  -2.631  4.167  ARG 18 CZ   polymer 1 1 136 ? ? ? 
PRD_000998 N35  N35  N 0 1 N N N -14.386 4.720  -2.823 -1.438  -1.817  3.237  ARG 18 NH1  polymer 1 1 137 ? ? ? 
PRD_000998 N36  N36  N 1 1 N N N -15.511 2.748  -3.174 -1.118  -3.237  5.027  ARG 18 NH2  polymer 1 1 138 ? ? ? 
PRD_000998 H1   H1   H 0 1 N N N -10.499 -0.830 2.219  -6.892  -3.839  1.252  GLY 1  H    polymer 1 1 139 ? ? ? 
PRD_000998 H2   H2   H 0 1 N N N -11.967 -2.745 2.395  -7.659  -6.164  2.870  GLY 1  HA2  polymer 1 1 140 ? ? ? 
PRD_000998 H3   H3   H 0 1 N N N -12.797 -2.163 0.912  -8.263  -6.103  1.198  GLY 1  HA3  polymer 1 1 141 ? ? ? 
PRD_000998 H4   H4   H 0 1 N N N -10.273 -1.540 -0.509 -6.612  -6.214  -0.583 VAL 2  H    polymer 1 1 142 ? ? ? 
PRD_000998 H5   H5   H 0 1 N N N -9.687  -4.387 -1.104 -3.833  -6.633  0.207  VAL 2  HA   polymer 1 1 143 ? ? ? 
PRD_000998 H6   H6   H 0 1 N N N -10.540 -3.171 -3.029 -3.733  -8.928  -0.721 VAL 2  HB   polymer 1 1 144 ? ? ? 
PRD_000998 H7   H7   H 0 0 N N N -9.244  -1.404 -4.165 -5.872  -8.579  1.429  VAL 2  HG11 polymer 1 1 145 ? ? ? 
PRD_000998 H8   H8   H 0 0 N N N -9.818  -0.898 -2.540 -4.950  -10.068 1.114  VAL 2  HG12 polymer 1 1 146 ? ? ? 
PRD_000998 H9   H9   H 0 0 N N N -8.100  -1.366 -2.781 -4.114  -8.614  1.709  VAL 2  HG13 polymer 1 1 147 ? ? ? 
PRD_000998 H10  H10  H 0 0 N N N -8.757  -3.724 -4.656 -5.647  -8.719  -2.285 VAL 2  HG21 polymer 1 1 148 ? ? ? 
PRD_000998 H11  H11  H 0 0 N N N -7.593  -3.892 -3.299 -5.845  -10.130 -1.218 VAL 2  HG22 polymer 1 1 149 ? ? ? 
PRD_000998 H12  H12  H 0 0 N N N -8.996  -5.006 -3.421 -6.766  -8.640  -0.903 VAL 2  HG23 polymer 1 1 150 ? ? ? 
PRD_000998 H13  H13  H 0 1 N N N -7.918  -5.261 -0.465 -2.410  -6.740  -1.717 ABA 3  H    polymer 1 1 151 ? ? ? 
PRD_000998 H14  H14  H 0 1 N N N -5.829  -3.631 0.751  -1.749  -6.300  -3.859 ABA 3  HA   polymer 1 1 152 ? ? ? 
PRD_000998 H15  H15  H 0 1 N N N -6.542  -5.780 1.753  -4.504  -7.473  -4.426 ABA 3  HB3  polymer 1 1 153 ? ? ? 
PRD_000998 H16  H16  H 0 1 N N N -5.992  -6.641 0.275  -3.274  -7.137  -5.668 ABA 3  HB2  polymer 1 1 154 ? ? ? 
PRD_000998 H17  H17  H 0 1 N N N -4.350  -6.830 2.087  -3.180  -9.506  -4.940 ABA 3  HG1  polymer 1 1 155 ? ? ? 
PRD_000998 H18  H18  H 0 1 N N N -3.684  -5.900 0.702  -1.686  -8.643  -4.503 ABA 3  HG3  polymer 1 1 156 ? ? ? 
PRD_000998 H19  H19  H 0 1 N N N -4.234  -5.040 2.180  -2.915  -8.979  -3.261 ABA 3  HG2  polymer 1 1 157 ? ? ? 
PRD_000998 H20  H20  H 0 1 N N N -4.340  -2.744 -0.389 -1.589  -3.991  -4.005 ARG 4  H    polymer 1 1 158 ? ? ? 
PRD_000998 H21  H21  H 0 1 N N N -3.301  -4.150 -2.806 -3.806  -2.759  -5.432 ARG 4  HA   polymer 1 1 159 ? ? ? 
PRD_000998 H22  H22  H 0 1 N N N -3.589  -1.153 -2.290 -3.007  -1.850  -2.639 ARG 4  HB2  polymer 1 1 160 ? ? ? 
PRD_000998 H23  H23  H 0 1 N N N -2.699  -1.886 -3.667 -3.991  -0.879  -3.760 ARG 4  HB3  polymer 1 1 161 ? ? ? 
PRD_000998 H24  H24  H 0 1 N N N -5.689  -2.228 -3.155 -5.612  -2.796  -3.913 ARG 4  HG2  polymer 1 1 162 ? ? ? 
PRD_000998 H25  H25  H 0 1 N N N -4.971  -1.001 -4.252 -4.662  -3.650  -2.674 ARG 4  HG3  polymer 1 1 163 ? ? ? 
PRD_000998 H26  H26  H 0 1 N N N -5.710  -2.862 -5.597 -5.077  -1.868  -1.057 ARG 4  HD2  polymer 1 1 164 ? ? ? 
PRD_000998 H27  H27  H 0 1 N N N -3.914  -2.885 -5.556 -5.891  -0.883  -2.297 ARG 4  HD3  polymer 1 1 165 ? ? ? 
PRD_000998 H28  H28  H 0 1 N N N -5.129  -4.574 -3.537 -7.173  -3.417  -2.078 ARG 4  HE   polymer 1 1 166 ? ? ? 
PRD_000998 H29  H29  H 0 0 N N N -3.961  -6.212 -7.002 -6.790  -0.318  -0.527 ARG 4  HH11 polymer 1 1 167 ? ? ? 
PRD_000998 H30  H30  H 0 0 N N N -4.114  -4.490 -6.895 -8.224  -0.390  0.345  ARG 4  HH12 polymer 1 1 168 ? ? ? 
PRD_000998 H31  H31  H 0 0 N N N -4.420  -7.517 -5.187 -9.579  -2.250  0.186  ARG 4  HH21 polymer 1 1 169 ? ? ? 
PRD_000998 H32  H32  H 0 0 N N N -4.921  -6.789 -3.698 -9.133  -3.533  -0.803 ARG 4  HH22 polymer 1 1 170 ? ? ? 
PRD_000998 H33  H33  H 0 1 N N N -1.120  -4.342 -2.862 -1.753  -0.396  -3.753 CYS 5  H    polymer 1 1 171 ? ? ? 
PRD_000998 H34  H34  H 0 1 N N N 0.200   -3.319 -0.420 -0.623  0.338   -6.267 CYS 5  HA   polymer 1 1 172 ? ? ? 
PRD_000998 H35  H35  H 0 1 N N N 1.223   -5.478 -2.269 0.197   1.228   -3.474 CYS 5  HB2  polymer 1 1 173 ? ? ? 
PRD_000998 H36  H36  H 0 1 N N N 1.854   -4.994 -0.659 0.461   2.098   -5.002 CYS 5  HB3  polymer 1 1 174 ? ? ? 
PRD_000998 H37  H37  H 0 1 N N N 1.689   -1.968 -0.533 2.090   0.976   -5.565 VAL 6  H    polymer 1 1 175 ? ? ? 
PRD_000998 H38  H38  H 0 1 N N N 2.596   -1.009 -3.212 3.148   -1.778  -5.235 VAL 6  HA   polymer 1 1 176 ? ? ? 
PRD_000998 H39  H39  H 0 1 N N N 2.183   0.629  -0.651 5.071   -0.974  -6.632 VAL 6  HB   polymer 1 1 177 ? ? ? 
PRD_000998 H40  H40  H 0 0 N N N 2.488   2.591  -2.134 2.330   -0.604  -7.919 VAL 6  HG11 polymer 1 1 178 ? ? ? 
PRD_000998 H41  H41  H 0 0 N N N 3.936   1.529  -2.103 3.838   -1.066  -8.744 VAL 6  HG12 polymer 1 1 179 ? ? ? 
PRD_000998 H42  H42  H 0 0 N N N 2.821   1.487  -3.511 3.082   -2.182  -7.581 VAL 6  HG13 polymer 1 1 180 ? ? ? 
PRD_000998 H43  H43  H 0 0 N N N 0.250   1.673  -1.798 4.878   1.434   -6.165 VAL 6  HG21 polymer 1 1 181 ? ? ? 
PRD_000998 H44  H44  H 0 0 N N N 0.440   0.510  -3.154 4.726   1.143   -7.915 VAL 6  HG22 polymer 1 1 182 ? ? ? 
PRD_000998 H45  H45  H 0 0 N N N 0.006   -0.084 -1.515 3.275   1.474   -6.939 VAL 6  HG23 polymer 1 1 183 ? ? ? 
PRD_000998 H46  H46  H 0 1 N N N 4.700   -1.141 -3.474 5.844   0.412   -5.159 CYS 7  H    polymer 1 1 184 ? ? ? 
PRD_000998 H47  H47  H 0 1 N N N 6.415   -1.281 -1.055 7.300   0.631   -3.435 CYS 7  HA   polymer 1 1 185 ? ? ? 
PRD_000998 H48  H48  H 0 1 N N N 7.008   -2.033 -3.931 4.690   1.654   -2.492 CYS 7  HB2  polymer 1 1 186 ? ? ? 
PRD_000998 H49  H49  H 0 1 N N N 8.194   -2.041 -2.582 5.790   1.167   -1.183 CYS 7  HB3  polymer 1 1 187 ? ? ? 
PRD_000998 H50  H50  H 0 1 N N N 7.808   0.215  -0.664 7.879   -0.419  -1.137 ARG 8  H    polymer 1 1 188 ? ? ? 
PRD_000998 H51  H51  H 0 1 N N N 8.391   2.281  -2.659 6.357   -2.718  -0.352 ARG 8  HA   polymer 1 1 189 ? ? ? 
PRD_000998 H52  H52  H 0 1 N N N 6.215   2.914  -1.568 7.242   -3.505  -2.561 ARG 8  HB2  polymer 1 1 190 ? ? ? 
PRD_000998 H53  H53  H 0 1 N N N 7.091   2.983  -0.001 8.897   -3.249  -1.956 ARG 8  HB3  polymer 1 1 191 ? ? ? 
PRD_000998 H54  H54  H 0 1 N N N 8.526   4.756  -0.846 8.402   -4.825  -0.066 ARG 8  HG2  polymer 1 1 192 ? ? ? 
PRD_000998 H55  H55  H 0 1 N N N 7.744   4.651  -2.460 6.805   -5.138  -0.787 ARG 8  HG3  polymer 1 1 193 ? ? ? 
PRD_000998 H56  H56  H 0 1 N N N 5.550   5.170  -1.319 7.898   -5.941  -2.862 ARG 8  HD2  polymer 1 1 194 ? ? ? 
PRD_000998 H57  H57  H 0 1 N N N 6.489   5.503  0.176  9.496   -5.628  -2.142 ARG 8  HD3  polymer 1 1 195 ? ? ? 
PRD_000998 H58  H58  H 0 1 N N N 7.677   7.013  -1.846 8.049   -7.315  -0.399 ARG 8  HE   polymer 1 1 196 ? ? ? 
PRD_000998 H59  H59  H 0 0 N N N 4.258   8.581  -0.463 9.482   -7.308  -3.579 ARG 8  HH11 polymer 1 1 197 ? ? ? 
PRD_000998 H60  H60  H 0 0 N N N 4.642   6.931  -0.103 9.820   -8.953  -3.612 ARG 8  HH12 polymer 1 1 198 ? ? ? 
PRD_000998 H61  H61  H 0 0 N N N 5.665   9.826  -1.789 8.526   -9.603  -0.462 ARG 8  HH21 polymer 1 1 199 ? ? ? 
PRD_000998 H62  H62  H 0 0 N N N 7.109   9.113  -2.428 9.267   -10.281 -1.809 ARG 8  HH22 polymer 1 1 200 ? ? ? 
PRD_000998 H63  H63  H 0 1 N N N 10.424  2.322  -2.583 6.932   -1.934  1.900  ARG 9  H    polymer 1 1 201 ? ? ? 
PRD_000998 H64  H64  H 0 1 N N N 12.606  2.362  -1.970 9.123   -3.704  2.549  ARG 9  HA   polymer 1 1 202 ? ? ? 
PRD_000998 H65  H65  H 0 1 N N N 11.718  4.615  -1.303 10.317  -1.573  2.456  ARG 9  HB2  polymer 1 1 203 ? ? ? 
PRD_000998 H66  H66  H 0 1 N N N 11.606  3.998  0.380  9.178   -0.856  3.621  ARG 9  HB3  polymer 1 1 204 ? ? ? 
PRD_000998 H67  H67  H 0 1 N N N 13.643  5.292  0.117  9.840   -2.478  5.330  ARG 9  HG2  polymer 1 1 205 ? ? ? 
PRD_000998 H68  H68  H 0 1 N N N 14.059  3.559  0.347  10.887  -3.324  4.166  ARG 9  HG3  polymer 1 1 206 ? ? ? 
PRD_000998 H69  H69  H 0 1 N N N 15.452  4.541  -1.405 12.267  -1.279  3.919  ARG 9  HD2  polymer 1 1 207 ? ? ? 
PRD_000998 H70  H70  H 0 1 N N N 14.340  3.317  -2.106 11.220  -0.432  5.083  ARG 9  HD3  polymer 1 1 208 ? ? ? 
PRD_000998 H71  H71  H 0 1 N N N 13.227  5.984  -2.238 12.164  -2.803  6.295  ARG 9  HE   polymer 1 1 209 ? ? ? 
PRD_000998 H72  H72  H 0 0 N N N 15.292  4.578  -5.379 13.318  0.265   5.102  ARG 9  HH11 polymer 1 1 210 ? ? ? 
PRD_000998 H73  H73  H 0 0 N N N 15.403  3.764  -3.854 14.606  0.386   6.173  ARG 9  HH12 polymer 1 1 211 ? ? ? 
PRD_000998 H74  H74  H 0 0 N N N 14.027  6.457  -5.592 14.979  -1.283  7.721  ARG 9  HH21 polymer 1 1 212 ? ? ? 
PRD_000998 H75  H75  H 0 0 N N N 13.165  7.087  -4.227 13.962  -2.619  7.778  ARG 9  HH22 polymer 1 1 213 ? ? ? 
PRD_000998 H76  H76  H 0 1 N N N 11.756  -0.023 -1.346 5.968   -2.808  4.918  GLY 10 H    polymer 1 1 214 ? ? ? 
PRD_000998 H77  H77  H 0 1 N N N 12.839  -1.757 -0.231 7.072   -0.793  5.948  GLY 10 HA2  polymer 1 1 215 ? ? ? 
PRD_000998 H78  H78  H 0 1 N N N 13.424  -0.576 0.990  7.817   -0.525  4.375  GLY 10 HA3  polymer 1 1 216 ? ? ? 
PRD_000998 H79  H79  H 0 1 N N N 10.336  0.258  0.937  6.752   1.416   3.812  VAL 11 H    polymer 1 1 217 ? ? ? 
PRD_000998 H80  H80  H 0 1 N N N 9.697   -1.715 3.088  3.894   1.153   3.214  VAL 11 HA   polymer 1 1 218 ? ? ? 
PRD_000998 H81  H81  H 0 1 N N N 8.521   1.063  2.543  3.307   3.162   4.556  VAL 11 HB   polymer 1 1 219 ? ? ? 
PRD_000998 H82  H82  H 0 0 N N N 7.493   0.837  4.785  4.728   1.000   6.174  VAL 11 HG11 polymer 1 1 220 ? ? ? 
PRD_000998 H83  H83  H 0 0 N N N 6.914   -0.423 3.644  3.500   2.126   6.800  VAL 11 HG12 polymer 1 1 221 ? ? ? 
PRD_000998 H84  H84  H 0 0 N N N 8.129   -0.839 4.899  3.055   0.915   5.574  VAL 11 HG13 polymer 1 1 222 ? ? ? 
PRD_000998 H85  H85  H 0 0 N N N 9.741   1.773  4.578  5.547   4.226   4.507  VAL 11 HG21 polymer 1 1 223 ? ? ? 
PRD_000998 H86  H86  H 0 0 N N N 10.511  0.153  4.670  4.955   4.059   6.177  VAL 11 HG22 polymer 1 1 224 ? ? ? 
PRD_000998 H87  H87  H 0 0 N N N 10.850  1.230  3.273  6.183   2.933   5.551  VAL 11 HG23 polymer 1 1 225 ? ? ? 
PRD_000998 H88  H88  H 0 1 N N N 8.253   -3.202 2.544  3.213   3.662   2.346  CYS 12 H    polymer 1 1 226 ? ? ? 
PRD_000998 H89  H89  H 0 1 N N N 6.276   -2.452 0.458  5.449   5.137   1.322  CYS 12 HA   polymer 1 1 227 ? ? ? 
PRD_000998 H90  H90  H 0 1 N N N 7.314   -5.185 1.276  4.479   2.853   -0.204 CYS 12 HB2  polymer 1 1 228 ? ? ? 
PRD_000998 H91  H91  H 0 1 N N N 5.875   -4.925 0.233  4.268   4.365   -1.127 CYS 12 HB3  polymer 1 1 229 ? ? ? 
PRD_000998 H92  H92  H 0 1 N N N 4.350   -2.094 1.078  2.163   4.362   -0.085 ARG 13 H    polymer 1 1 230 ? ? ? 
PRD_000998 H93  H93  H 0 1 N N N 3.489   -3.049 3.767  1.282   7.063   0.601  ARG 13 HA   polymer 1 1 231 ? ? ? 
PRD_000998 H94  H94  H 0 1 N N N 4.133   -0.718 3.870  1.815   6.193   -2.273 ARG 13 HB2  polymer 1 1 232 ? ? ? 
PRD_000998 H95  H95  H 0 1 N N N 3.169   -0.344 2.401  0.909   7.655   -1.813 ARG 13 HB3  polymer 1 1 233 ? ? ? 
PRD_000998 H96  H96  H 0 1 N N N 1.102   -0.839 3.625  2.888   8.493   -0.577 ARG 13 HG2  polymer 1 1 234 ? ? ? 
PRD_000998 H97  H97  H 0 1 N N N 2.060   -1.229 5.093  3.795   7.031   -1.037 ARG 13 HG3  polymer 1 1 235 ? ? ? 
PRD_000998 H98  H98  H 0 1 N N N 1.997   1.450  3.638  3.515   7.612   -3.431 ARG 13 HD2  polymer 1 1 236 ? ? ? 
PRD_000998 H99  H99  H 0 1 N N N 1.168   1.062  5.183  2.609   9.073   -2.971 ARG 13 HD3  polymer 1 1 237 ? ? ? 
PRD_000998 H100 H100 H 0 1 N N N 3.746   0.469  5.768  5.102   9.118   -1.646 ARG 13 HE   polymer 1 1 238 ? ? ? 
PRD_000998 H101 H101 H 0 0 N N N 3.559   4.370  4.854  3.746   9.288   -4.855 ARG 13 HH11 polymer 1 1 239 ? ? ? 
PRD_000998 H102 H102 H 0 0 N N N 2.333   3.300  4.261  4.965   10.247  -5.500 ARG 13 HH12 polymer 1 1 240 ? ? ? 
PRD_000998 H103 H103 H 0 0 N N N 5.262   3.549  6.159  6.791   10.453  -2.559 ARG 13 HH21 polymer 1 1 241 ? ? ? 
PRD_000998 H104 H104 H 0 0 N N N 5.319   1.862  6.549  6.727   10.921  -4.172 ARG 13 HH22 polymer 1 1 242 ? ? ? 
PRD_000998 H105 H105 H 0 1 N N N 1.808   -4.364 3.531  -0.889  7.177   -1.303 CYS 14 H    polymer 1 1 243 ? ? ? 
PRD_000998 H106 H106 H 0 1 N N N -0.053  -3.906 1.318  -2.625  6.126   -2.342 CYS 14 HA   polymer 1 1 244 ? ? ? 
PRD_000998 H107 H107 H 0 1 N N N -0.061  -5.979 3.527  -1.251  3.661   -1.244 CYS 14 HB2  polymer 1 1 245 ? ? ? 
PRD_000998 H108 H108 H 0 1 N N N -1.336  -5.806 2.273  -2.906  3.579   -1.883 CYS 14 HB3  polymer 1 1 246 ? ? ? 
PRD_000998 H109 H109 H 0 1 N N N -1.651  -2.635 1.426  -4.722  4.768   -1.451 VAL 15 H    polymer 1 1 247 ? ? ? 
PRD_000998 H110 H110 H 0 1 N N N -2.636  -1.852 4.113  -5.475  6.361   0.843  VAL 15 HA   polymer 1 1 248 ? ? ? 
PRD_000998 H111 H111 H 0 1 N N N -0.967  -0.208 3.386  -7.710  5.349   0.471  VAL 15 HB   polymer 1 1 249 ? ? ? 
PRD_000998 H112 H112 H 0 0 N N N -1.380  1.298  1.473  -6.281  6.172   -2.097 VAL 15 HG11 polymer 1 1 250 ? ? ? 
PRD_000998 H113 H113 H 0 0 N N N -1.117  -0.406 0.969  -8.041  6.196   -1.836 VAL 15 HG12 polymer 1 1 251 ? ? ? 
PRD_000998 H114 H114 H 0 0 N N N -2.777  0.279  0.988  -6.988  7.284   -0.901 VAL 15 HG13 polymer 1 1 252 ? ? ? 
PRD_000998 H115 H115 H 0 0 N N N -2.344  1.824  3.634  -6.931  3.075   -0.137 VAL 15 HG21 polymer 1 1 253 ? ? ? 
PRD_000998 H116 H116 H 0 0 N N N -3.819  0.839  3.347  -8.008  3.737   -1.390 VAL 15 HG22 polymer 1 1 254 ? ? ? 
PRD_000998 H117 H117 H 0 0 N N N -2.796  0.526  4.790  -6.248  3.714   -1.651 VAL 15 HG23 polymer 1 1 255 ? ? ? 
PRD_000998 H118 H118 H 0 1 N N N -4.738  -1.427 4.295  -7.007  4.977   2.550  ABA 16 H    polymer 1 1 256 ? ? ? 
PRD_000998 H119 H119 H 0 1 N N N -6.488  -2.289 2.131  -5.409  2.604   3.334  ABA 16 HA   polymer 1 1 257 ? ? ? 
PRD_000998 H120 H120 H 0 1 N N N -6.936  -2.882 4.489  -6.370  4.897   5.097  ABA 16 HB3  polymer 1 1 258 ? ? ? 
PRD_000998 H121 H121 H 0 1 N N N -7.116  -1.139 4.883  -5.659  3.384   5.707  ABA 16 HB2  polymer 1 1 259 ? ? ? 
PRD_000998 H122 H122 H 0 1 N N N -9.298  -2.237 4.649  -3.978  5.236   5.515  ABA 16 HG1  polymer 1 1 260 ? ? ? 
PRD_000998 H123 H123 H 0 1 N N N -9.055  -0.997 3.372  -3.574  3.831   4.500  ABA 16 HG3  polymer 1 1 261 ? ? ? 
PRD_000998 H124 H124 H 0 1 N N N -8.875  -2.741 2.978  -4.282  5.288   3.762  ABA 16 HG2  polymer 1 1 262 ? ? ? 
PRD_000998 H125 H125 H 0 1 N N N -7.171  -1.023 0.649  -6.761  0.821   3.669  ARG 17 H    polymer 1 1 263 ? ? ? 
PRD_000998 H126 H126 H 0 1 N N N -7.307  1.918  1.100  -9.267  1.322   5.074  ARG 17 HA   polymer 1 1 264 ? ? ? 
PRD_000998 H127 H127 H 0 1 N N N -7.233  0.353  -1.519 -9.239  0.023   2.328  ARG 17 HB2  polymer 1 1 265 ? ? ? 
PRD_000998 H128 H128 H 0 1 N N N -7.115  2.132  -1.302 -10.611 -0.046  3.460  ARG 17 HB3  polymer 1 1 266 ? ? ? 
PRD_000998 H129 H129 H 0 1 N N N -5.038  0.158  -0.251 -10.689 2.432   3.516  ARG 17 HG2  polymer 1 1 267 ? ? ? 
PRD_000998 H130 H130 H 0 1 N N N -4.950  0.931  -1.870 -9.317  2.501   2.384  ARG 17 HG3  polymer 1 1 268 ? ? ? 
PRD_000998 H131 H131 H 0 1 N N N -3.510  2.104  -0.292 -10.652 1.275   0.692  ARG 17 HD2  polymer 1 1 269 ? ? ? 
PRD_000998 H132 H132 H 0 1 N N N -4.872  3.159  -0.798 -12.024 1.206   1.824  ARG 17 HD3  polymer 1 1 270 ? ? ? 
PRD_000998 H133 H133 H 0 1 N N N -5.649  1.965  1.611  -11.249 3.906   1.529  ARG 17 HE   polymer 1 1 271 ? ? ? 
PRD_000998 H134 H134 H 0 0 N N N -2.803  4.776  2.117  -12.627 1.277   -0.302 ARG 17 HH11 polymer 1 1 272 ? ? ? 
PRD_000998 H135 H135 H 0 0 N N N -2.918  3.953  0.597  -13.528 2.248   -1.335 ARG 17 HH12 polymer 1 1 273 ? ? ? 
PRD_000998 H136 H136 H 0 0 N N N -4.314  4.316  3.789  -13.460 4.543   -1.112 ARG 17 HH21 polymer 1 1 274 ? ? ? 
PRD_000998 H137 H137 H 0 0 N N N -5.568  3.148  3.535  -12.509 5.243   0.083  ARG 17 HH22 polymer 1 1 275 ? ? ? 
PRD_000998 H138 H138 H 0 1 N N N -9.263  1.687  2.167  -8.500  -2.621  5.028  ARG 18 H    polymer 1 1 276 ? ? ? 
PRD_000998 H139 H139 H 0 1 N N N -11.537 1.716  2.444  -8.705  -1.666  2.347  ARG 18 HA   polymer 1 1 277 ? ? ? 
PRD_000998 H140 H140 H 0 1 N N N -11.060 3.328  0.418  -6.321  -2.021  1.730  ARG 18 HB2  polymer 1 1 278 ? ? ? 
PRD_000998 H141 H141 H 0 1 N N N -11.916 2.056  -0.516 -6.497  -0.653  2.856  ARG 18 HB3  polymer 1 1 279 ? ? ? 
PRD_000998 H142 H142 H 0 1 N N N -13.800 2.247  1.176  -5.851  -2.074  4.745  ARG 18 HG2  polymer 1 1 280 ? ? ? 
PRD_000998 H143 H143 H 0 1 N N N -12.963 3.702  1.816  -5.788  -3.503  3.685  ARG 18 HG3  polymer 1 1 281 ? ? ? 
PRD_000998 H144 H144 H 0 1 N N N -14.518 4.568  0.306  -4.007  -2.362  2.330  ARG 18 HD2  polymer 1 1 282 ? ? ? 
PRD_000998 H145 H145 H 0 1 N N N -12.983 4.534  -0.626 -4.020  -1.023  3.503  ARG 18 HD3  polymer 1 1 283 ? ? ? 
PRD_000998 H146 H146 H 0 1 N N N -14.572 2.125  -0.966 -3.640  -3.492  4.866  ARG 18 HE   polymer 1 1 284 ? ? ? 
PRD_000998 H147 H147 H 0 0 N N N -14.642 5.029  -3.739 -2.033  -1.376  2.611  ARG 18 HH11 polymer 1 1 285 ? ? ? 
PRD_000998 H148 H148 H 0 0 N N N -13.834 5.309  -2.233 -0.481  -1.667  3.186  ARG 18 HH12 polymer 1 1 286 ? ? ? 
PRD_000998 H149 H149 H 0 0 N N N -15.766 3.059  -4.090 -0.171  -3.031  5.024  ARG 18 HH21 polymer 1 1 287 ? ? ? 
PRD_000998 H150 H150 H 0 0 N N N -15.808 1.850  -2.850 -1.472  -3.885  5.657  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_000998 N1  C1   SING N N 1   
PRD_000998 N1  H1   SING N N 2   
PRD_000998 C1  C2   SING N N 3   
PRD_000998 C1  H2   SING N N 4   
PRD_000998 C1  H3   SING N N 5   
PRD_000998 C2  O1   DOUB N N 6   
PRD_000998 N2  C3   SING N N 7   
PRD_000998 N2  H4   SING N N 8   
PRD_000998 C3  C4   SING N N 9   
PRD_000998 C3  C5   SING N N 10  
PRD_000998 C3  H5   SING N N 11  
PRD_000998 C4  O2   DOUB N N 12  
PRD_000998 C5  C6   SING N N 13  
PRD_000998 C5  C7   SING N N 14  
PRD_000998 C5  H6   SING N N 15  
PRD_000998 C6  H7   SING N N 16  
PRD_000998 C6  H8   SING N N 17  
PRD_000998 C6  H9   SING N N 18  
PRD_000998 C7  H10  SING N N 19  
PRD_000998 C7  H11  SING N N 20  
PRD_000998 C7  H12  SING N N 21  
PRD_000998 N3  C8   SING N N 22  
PRD_000998 N3  H13  SING N N 23  
PRD_000998 C8  C9   SING N N 24  
PRD_000998 C8  C10  SING N N 25  
PRD_000998 C8  H14  SING N N 26  
PRD_000998 C9  O3   DOUB N N 27  
PRD_000998 C10 C11  SING N N 28  
PRD_000998 C10 H15  SING N N 29  
PRD_000998 C10 H16  SING N N 30  
PRD_000998 C11 H17  SING N N 31  
PRD_000998 C11 H18  SING N N 32  
PRD_000998 C11 H19  SING N N 33  
PRD_000998 N4  C12  SING N N 34  
PRD_000998 N4  H20  SING N N 35  
PRD_000998 C12 C13  SING N N 36  
PRD_000998 C12 C14  SING N N 37  
PRD_000998 C12 H21  SING N N 38  
PRD_000998 C13 O4   DOUB N N 39  
PRD_000998 C14 C15  SING N N 40  
PRD_000998 C14 H22  SING N N 41  
PRD_000998 C14 H23  SING N N 42  
PRD_000998 C15 C16  SING N N 43  
PRD_000998 C15 H24  SING N N 44  
PRD_000998 C15 H25  SING N N 45  
PRD_000998 C16 N5   SING N N 46  
PRD_000998 C16 H26  SING N N 47  
PRD_000998 C16 H27  SING N N 48  
PRD_000998 N5  C17  SING N N 49  
PRD_000998 N5  H28  SING N N 50  
PRD_000998 C17 N6   SING N N 51  
PRD_000998 C17 N7   DOUB N N 52  
PRD_000998 N6  H29  SING N N 53  
PRD_000998 N6  H30  SING N N 54  
PRD_000998 N7  H31  SING N N 55  
PRD_000998 N7  H32  SING N N 56  
PRD_000998 N8  C18  SING N N 57  
PRD_000998 N8  H33  SING N N 58  
PRD_000998 C18 C19  SING N N 59  
PRD_000998 C18 C20  SING N N 60  
PRD_000998 C18 H34  SING N N 61  
PRD_000998 C19 O5   DOUB N N 62  
PRD_000998 C20 S1   SING N N 63  
PRD_000998 C20 H35  SING N N 64  
PRD_000998 C20 H36  SING N N 65  
PRD_000998 N9  C21  SING N N 66  
PRD_000998 N9  H37  SING N N 67  
PRD_000998 C21 C22  SING N N 68  
PRD_000998 C21 C23  SING N N 69  
PRD_000998 C21 H38  SING N N 70  
PRD_000998 C22 O6   DOUB N N 71  
PRD_000998 C23 C24  SING N N 72  
PRD_000998 C23 C25  SING N N 73  
PRD_000998 C23 H39  SING N N 74  
PRD_000998 C24 H40  SING N N 75  
PRD_000998 C24 H41  SING N N 76  
PRD_000998 C24 H42  SING N N 77  
PRD_000998 C25 H43  SING N N 78  
PRD_000998 C25 H44  SING N N 79  
PRD_000998 C25 H45  SING N N 80  
PRD_000998 N10 C26  SING N N 81  
PRD_000998 N10 H46  SING N N 82  
PRD_000998 C26 C27  SING N N 83  
PRD_000998 C26 C28  SING N N 84  
PRD_000998 C26 H47  SING N N 85  
PRD_000998 C27 O7   DOUB N N 86  
PRD_000998 C28 S2   SING N N 87  
PRD_000998 C28 H48  SING N N 88  
PRD_000998 C28 H49  SING N N 89  
PRD_000998 N11 C29  SING N N 90  
PRD_000998 N11 H50  SING N N 91  
PRD_000998 C29 C30  SING N N 92  
PRD_000998 C29 C31  SING N N 93  
PRD_000998 C29 H51  SING N N 94  
PRD_000998 C30 O8   DOUB N N 95  
PRD_000998 C31 C32  SING N N 96  
PRD_000998 C31 H52  SING N N 97  
PRD_000998 C31 H53  SING N N 98  
PRD_000998 C32 C33  SING N N 99  
PRD_000998 C32 H54  SING N N 100 
PRD_000998 C32 H55  SING N N 101 
PRD_000998 C33 N12  SING N N 102 
PRD_000998 C33 H56  SING N N 103 
PRD_000998 C33 H57  SING N N 104 
PRD_000998 N12 C34  SING N N 105 
PRD_000998 N12 H58  SING N N 106 
PRD_000998 C34 N13  SING N N 107 
PRD_000998 C34 N14  DOUB N N 108 
PRD_000998 N13 H59  SING N N 109 
PRD_000998 N13 H60  SING N N 110 
PRD_000998 N14 H61  SING N N 111 
PRD_000998 N14 H62  SING N N 112 
PRD_000998 N15 C35  SING N N 113 
PRD_000998 N15 H63  SING N N 114 
PRD_000998 C35 C36  SING N N 115 
PRD_000998 C35 C37  SING N N 116 
PRD_000998 C35 H64  SING N N 117 
PRD_000998 C36 O9   DOUB N N 118 
PRD_000998 C37 C38  SING N N 119 
PRD_000998 C37 H65  SING N N 120 
PRD_000998 C37 H66  SING N N 121 
PRD_000998 C38 C39  SING N N 122 
PRD_000998 C38 H67  SING N N 123 
PRD_000998 C38 H68  SING N N 124 
PRD_000998 C39 N16  SING N N 125 
PRD_000998 C39 H69  SING N N 126 
PRD_000998 C39 H70  SING N N 127 
PRD_000998 N16 C40  SING N N 128 
PRD_000998 N16 H71  SING N N 129 
PRD_000998 C40 N17  SING N N 130 
PRD_000998 C40 N18  DOUB N N 131 
PRD_000998 N17 H72  SING N N 132 
PRD_000998 N17 H73  SING N N 133 
PRD_000998 N18 H74  SING N N 134 
PRD_000998 N18 H75  SING N N 135 
PRD_000998 N19 C41  SING N N 136 
PRD_000998 N19 H76  SING N N 137 
PRD_000998 C41 C42  SING N N 138 
PRD_000998 C41 H77  SING N N 139 
PRD_000998 C41 H78  SING N N 140 
PRD_000998 C42 O10  DOUB N N 141 
PRD_000998 N20 C43  SING N N 142 
PRD_000998 N20 H79  SING N N 143 
PRD_000998 C43 C44  SING N N 144 
PRD_000998 C43 C45  SING N N 145 
PRD_000998 C43 H80  SING N N 146 
PRD_000998 C44 O11  DOUB N N 147 
PRD_000998 C45 C46  SING N N 148 
PRD_000998 C45 C47  SING N N 149 
PRD_000998 C45 H81  SING N N 150 
PRD_000998 C46 H82  SING N N 151 
PRD_000998 C46 H83  SING N N 152 
PRD_000998 C46 H84  SING N N 153 
PRD_000998 C47 H85  SING N N 154 
PRD_000998 C47 H86  SING N N 155 
PRD_000998 C47 H87  SING N N 156 
PRD_000998 N21 C48  SING N N 157 
PRD_000998 N21 H88  SING N N 158 
PRD_000998 C48 C49  SING N N 159 
PRD_000998 C48 C50  SING N N 160 
PRD_000998 C48 H89  SING N N 161 
PRD_000998 C49 O12  DOUB N N 162 
PRD_000998 C50 S3   SING N N 163 
PRD_000998 C50 H90  SING N N 164 
PRD_000998 C50 H91  SING N N 165 
PRD_000998 N22 C51  SING N N 166 
PRD_000998 N22 H92  SING N N 167 
PRD_000998 C51 C52  SING N N 168 
PRD_000998 C51 C53  SING N N 169 
PRD_000998 C51 H93  SING N N 170 
PRD_000998 C52 O13  DOUB N N 171 
PRD_000998 C53 C54  SING N N 172 
PRD_000998 C53 H94  SING N N 173 
PRD_000998 C53 H95  SING N N 174 
PRD_000998 C54 C55  SING N N 175 
PRD_000998 C54 H96  SING N N 176 
PRD_000998 C54 H97  SING N N 177 
PRD_000998 C55 N23  SING N N 178 
PRD_000998 C55 H98  SING N N 179 
PRD_000998 C55 H99  SING N N 180 
PRD_000998 N23 C56  SING N N 181 
PRD_000998 N23 H100 SING N N 182 
PRD_000998 C56 N24  SING N N 183 
PRD_000998 C56 N25  DOUB N N 184 
PRD_000998 N24 H101 SING N N 185 
PRD_000998 N24 H102 SING N N 186 
PRD_000998 N25 H103 SING N N 187 
PRD_000998 N25 H104 SING N N 188 
PRD_000998 N26 C57  SING N N 189 
PRD_000998 N26 H105 SING N N 190 
PRD_000998 C57 C58  SING N N 191 
PRD_000998 C57 C59  SING N N 192 
PRD_000998 C57 H106 SING N N 193 
PRD_000998 C58 O14  DOUB N N 194 
PRD_000998 C59 S4   SING N N 195 
PRD_000998 C59 H107 SING N N 196 
PRD_000998 C59 H108 SING N N 197 
PRD_000998 N27 C60  SING N N 198 
PRD_000998 N27 H109 SING N N 199 
PRD_000998 C60 C61  SING N N 200 
PRD_000998 C60 C62  SING N N 201 
PRD_000998 C60 H110 SING N N 202 
PRD_000998 C61 O15  DOUB N N 203 
PRD_000998 C62 C63  SING N N 204 
PRD_000998 C62 C64  SING N N 205 
PRD_000998 C62 H111 SING N N 206 
PRD_000998 C63 H112 SING N N 207 
PRD_000998 C63 H113 SING N N 208 
PRD_000998 C63 H114 SING N N 209 
PRD_000998 C64 H115 SING N N 210 
PRD_000998 C64 H116 SING N N 211 
PRD_000998 C64 H117 SING N N 212 
PRD_000998 N28 C65  SING N N 213 
PRD_000998 N28 H118 SING N N 214 
PRD_000998 C65 C66  SING N N 215 
PRD_000998 C65 C67  SING N N 216 
PRD_000998 C65 H119 SING N N 217 
PRD_000998 C66 O16  DOUB N N 218 
PRD_000998 C67 C68  SING N N 219 
PRD_000998 C67 H120 SING N N 220 
PRD_000998 C67 H121 SING N N 221 
PRD_000998 C68 H122 SING N N 222 
PRD_000998 C68 H123 SING N N 223 
PRD_000998 C68 H124 SING N N 224 
PRD_000998 N29 C69  SING N N 225 
PRD_000998 N29 H125 SING N N 226 
PRD_000998 C69 C70  SING N N 227 
PRD_000998 C69 C71  SING N N 228 
PRD_000998 C69 H126 SING N N 229 
PRD_000998 C70 O17  DOUB N N 230 
PRD_000998 C71 C72  SING N N 231 
PRD_000998 C71 H127 SING N N 232 
PRD_000998 C71 H128 SING N N 233 
PRD_000998 C72 C73  SING N N 234 
PRD_000998 C72 H129 SING N N 235 
PRD_000998 C72 H130 SING N N 236 
PRD_000998 C73 N30  SING N N 237 
PRD_000998 C73 H131 SING N N 238 
PRD_000998 C73 H132 SING N N 239 
PRD_000998 N30 C74  SING N N 240 
PRD_000998 N30 H133 SING N N 241 
PRD_000998 C74 N31  SING N N 242 
PRD_000998 C74 N32  DOUB N N 243 
PRD_000998 N31 H134 SING N N 244 
PRD_000998 N31 H135 SING N N 245 
PRD_000998 N32 H136 SING N N 246 
PRD_000998 N32 H137 SING N N 247 
PRD_000998 N33 C75  SING N N 248 
PRD_000998 N33 H138 SING N N 249 
PRD_000998 C75 C76  SING N N 250 
PRD_000998 C75 C77  SING N N 251 
PRD_000998 C75 H139 SING N N 252 
PRD_000998 C76 O18  DOUB N N 253 
PRD_000998 C77 C78  SING N N 254 
PRD_000998 C77 H140 SING N N 255 
PRD_000998 C77 H141 SING N N 256 
PRD_000998 C78 C79  SING N N 257 
PRD_000998 C78 H142 SING N N 258 
PRD_000998 C78 H143 SING N N 259 
PRD_000998 C79 N34  SING N N 260 
PRD_000998 C79 H144 SING N N 261 
PRD_000998 C79 H145 SING N N 262 
PRD_000998 N34 C80  SING N N 263 
PRD_000998 N34 H146 SING N N 264 
PRD_000998 C80 N35  SING N N 265 
PRD_000998 C80 N36  DOUB N N 266 
PRD_000998 N35 H147 SING N N 267 
PRD_000998 N35 H148 SING N N 268 
PRD_000998 N36 H149 SING N N 269 
PRD_000998 N36 H150 SING N N 270 
PRD_000998 N1  C76  SING N N 271 
PRD_000998 C2  N2   SING N N 272 
PRD_000998 C4  N3   SING N N 273 
PRD_000998 C9  N4   SING N N 274 
PRD_000998 C13 N8   SING N N 275 
PRD_000998 C19 N9   SING N N 276 
PRD_000998 S1  S4   SING N N 277 
PRD_000998 C22 N10  SING N N 278 
PRD_000998 C27 N11  SING N N 279 
PRD_000998 S2  S3   SING N N 280 
PRD_000998 C30 N15  SING N N 281 
PRD_000998 C36 N19  SING N N 282 
PRD_000998 C42 N20  SING N N 283 
PRD_000998 C44 N21  SING N N 284 
PRD_000998 C49 N22  SING N N 285 
PRD_000998 C52 N26  SING N N 286 
PRD_000998 C58 N27  SING N N 287 
PRD_000998 C61 N28  SING N N 288 
PRD_000998 C66 N29  SING N N 289 
PRD_000998 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_000998 InChI            InChI                1.03  
"InChI=1S/C80H144N36O18S4/c1-11-41-61(121)106-47(23-17-29-97-79(89)90)65(125)109-52-36-138-137-35-51(69(129)115-57(39(7)8)73(133)102-42(12-2)62(122)105-45(21-15-27-95-77(85)86)63(123)103-43(19-13-25-93-75(81)82)59(119)99-31-53(117)113-55(37(3)4)71(131)101-41)110-66(126)48(24-18-30-98-80(91)92)108-67(127)49-33-135-136-34-50(112-74(134)58(40(9)10)116-70(52)130)68(128)107-46(22-16-28-96-78(87)88)64(124)104-44(20-14-26-94-76(83)84)60(120)100-32-54(118)114-56(38(5)6)72(132)111-49/h37-52,55-58H,11-36H2,1-10H3,(H,99,119)(H,100,120)(H,101,131)(H,102,133)(H,103,123)(H,104,124)(H,105,122)(H,106,121)(H,107,128)(H,108,127)(H,109,125)(H,110,126)(H,111,132)(H,112,134)(H,113,117)(H,114,118)(H,115,129)(H,116,130)(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_000998 InChIKey         InChI                1.03  MAPSMPROAKDWST-KHVNWLQCSA-T 
PRD_000998 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC3=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C" 
PRD_000998 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC(=O)[CH]2CSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](C(C)C)C(=O)N[CH]3CSSC[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC3=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(C)C)C(C)C" 
PRD_000998 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](C(=O)NCC(=O)N[C@H](C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC2=O)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N" 
PRD_000998 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C)NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)NC(=O)C(NC2=O)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N" 
# 
