data_PRDCC_001102
# 
_chem_comp.id                                    PRD_001102 
_chem_comp.name                                  M48U12 
_chem_comp.formula                               "C133 H217 N39 O31 S6" 
_chem_comp.formula_weight                        3050.779 
_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_001102 C1   C1   C 0 1 N N N 14.187 -34.719 13.884 12.256  1.762   2.314   MPT 1  CA   polymer 1 1 1   ? ? ? 
PRD_001102 C2   C2   C 0 1 N N N 14.364 -35.575 15.043 11.838  2.207   3.693   MPT 1  C    polymer 1 1 2   ? ? ? 
PRD_001102 O1   O1   O 0 1 N N N 14.089 -35.728 16.195 11.620  1.384   4.557   MPT 1  O    polymer 1 1 3   ? ? ? 
PRD_001102 C3   C3   C 0 1 N N N 15.497 -34.144 13.474 12.183  0.236   2.235   MPT 1  CB   polymer 1 1 4   ? ? ? 
PRD_001102 S1   S1   S 0 1 N N N 16.150 -32.905 15.056 12.520  -0.313  0.539   MPT 1  SG   polymer 1 1 5   ? ? ? 
PRD_001102 N1   N1   N 0 1 N N N 15.530 -36.478 14.932 11.707  3.521   3.966   ASN 2  N    polymer 1 1 6   ? ? ? 
PRD_001102 C4   C4   C 0 1 N N S 16.100 -37.170 16.088 11.294  3.958   5.300   ASN 2  CA   polymer 1 1 7   ? ? ? 
PRD_001102 C5   C5   C 0 1 N N N 17.057 -36.253 16.879 10.402  5.168   5.191   ASN 2  C    polymer 1 1 8   ? ? ? 
PRD_001102 O2   O2   O 0 1 N N N 18.267 -36.174 16.607 10.439  5.862   4.198   ASN 2  O    polymer 1 1 9   ? ? ? 
PRD_001102 C6   C6   C 0 1 N N N 16.767 -38.486 15.664 12.533  4.314   6.124   ASN 2  CB   polymer 1 1 10  ? ? ? 
PRD_001102 C7   C7   C 0 1 N N N 16.785 -39.518 16.786 13.351  5.340   5.384   ASN 2  CG   polymer 1 1 11  ? ? ? 
PRD_001102 O3   O3   O 0 1 N N N 16.204 -39.309 17.859 12.951  5.790   4.332   ASN 2  OD1  polymer 1 1 12  ? ? ? 
PRD_001102 N2   N2   N 0 1 N N N 17.463 -40.633 16.550 14.528  5.758   5.892   ASN 2  ND2  polymer 1 1 13  ? ? ? 
PRD_001102 N3   N3   N 0 1 N N N 16.503 -35.590 17.890 9.562   5.476   6.201   LEU 3  N    polymer 1 1 14  ? ? ? 
PRD_001102 C8   C8   C 0 1 N N S 17.170 -34.457 18.517 8.686   6.645   6.093   LEU 3  CA   polymer 1 1 15  ? ? ? 
PRD_001102 C9   C9   C 0 1 N N N 18.459 -34.787 19.214 7.247   6.203   6.126   LEU 3  C    polymer 1 1 16  ? ? ? 
PRD_001102 O4   O4   O 0 1 N N N 19.448 -34.085 19.036 6.973   5.050   6.386   LEU 3  O    polymer 1 1 17  ? ? ? 
PRD_001102 C10  C10  C 0 1 N N N 16.220 -33.739 19.472 8.966   7.371   4.775   LEU 3  CB   polymer 1 1 18  ? ? ? 
PRD_001102 C11  C11  C 0 1 N N N 16.749 -32.458 20.123 10.325  8.069   4.855   LEU 3  CG   polymer 1 1 19  ? ? ? 
PRD_001102 C12  C12  C 0 1 N N N 17.307 -31.457 19.116 10.679  8.655   3.487   LEU 3  CD1  polymer 1 1 20  ? ? ? 
PRD_001102 C13  C13  C 0 1 N N N 15.618 -31.810 20.944 10.260  9.193   5.891   LEU 3  CD2  polymer 1 1 21  ? ? ? 
PRD_001102 N4   N4   N 0 1 N N N 18.455 -35.855 20.007 6.262   7.089   5.867   HIS 4  N    polymer 1 1 22  ? ? ? 
PRD_001102 C14  C14  C 0 1 N N S 19.646 -36.271 20.727 4.865   6.645   5.907   HIS 4  CA   polymer 1 1 23  ? ? ? 
PRD_001102 C15  C15  C 0 1 N N N 20.847 -36.437 19.786 4.028   7.517   5.009   HIS 4  C    polymer 1 1 24  ? ? ? 
PRD_001102 O5   O5   O 0 1 N N N 21.926 -35.888 20.019 4.411   8.628   4.711   HIS 4  O    polymer 1 1 25  ? ? ? 
PRD_001102 C16  C16  C 0 1 N N N 19.364 -37.571 21.488 4.342   6.741   7.342   HIS 4  CB   polymer 1 1 26  ? ? ? 
PRD_001102 C17  C17  C 0 1 Y N N 20.566 -38.133 22.166 5.095   5.773   8.218   HIS 4  CG   polymer 1 1 27  ? ? ? 
PRD_001102 N5   N5   N 1 1 Y N N 21.281 -37.425 23.108 6.171   6.059   8.966   HIS 4  ND1  polymer 1 1 28  ? ? ? 
PRD_001102 C18  C18  C 0 1 Y N N 21.180 -39.331 22.045 4.802   4.470   8.391   HIS 4  CD2  polymer 1 1 29  ? ? ? 
PRD_001102 C19  C19  C 0 1 Y N N 22.297 -38.160 23.523 6.559   4.982   9.592   HIS 4  CE1  polymer 1 1 30  ? ? ? 
PRD_001102 N6   N6   N 0 1 Y N N 22.254 -39.324 22.902 5.732   3.967   9.260   HIS 4  NE2  polymer 1 1 31  ? ? ? 
PRD_001102 N7   N7   N 0 1 N N N 20.629 -37.159 18.698 2.851   7.058   4.536   PHE 5  N    polymer 1 1 32  ? ? ? 
PRD_001102 C20  C20  C 0 1 N N S 21.685 -37.430 17.735 2.032   7.911   3.671   PHE 5  CA   polymer 1 1 33  ? ? ? 
PRD_001102 C21  C21  C 0 1 N N N 22.038 -36.162 17.013 0.786   7.165   3.265   PHE 5  C    polymer 1 1 34  ? ? ? 
PRD_001102 O6   O6   O 0 1 N N N 23.211 -35.913 16.768 0.716   5.966   3.437   PHE 5  O    polymer 1 1 35  ? ? ? 
PRD_001102 C22  C22  C 0 1 N N N 21.269 -38.532 16.765 2.831   8.289   2.422   PHE 5  CB   polymer 1 1 36  ? ? ? 
PRD_001102 C23  C23  C 0 1 Y N N 21.131 -39.887 17.419 2.066   9.314   1.627   PHE 5  CG   polymer 1 1 37  ? ? ? 
PRD_001102 C24  C24  C 0 1 Y N N 21.739 -40.156 18.651 2.199   10.658  1.922   PHE 5  CD1  polymer 1 1 38  ? ? ? 
PRD_001102 C25  C25  C 0 1 Y N N 20.401 -40.895 16.808 1.235   8.911   0.598   PHE 5  CD2  polymer 1 1 39  ? ? ? 
PRD_001102 C26  C26  C 0 1 Y N N 21.613 -41.397 19.256 1.497   11.599  1.192   PHE 5  CE1  polymer 1 1 40  ? ? ? 
PRD_001102 C27  C27  C 0 1 Y N N 20.268 -42.144 17.410 0.532   9.852   -0.132  PHE 5  CE2  polymer 1 1 41  ? ? ? 
PRD_001102 C28  C28  C 0 1 Y N N 20.876 -42.393 18.635 0.661   11.196  0.167   PHE 5  CZ   polymer 1 1 42  ? ? ? 
PRD_001102 N8   N8   N 0 1 N N N 21.042 -35.328 16.720 -0.245  7.825   2.713   CYS 6  N    polymer 1 1 43  ? ? ? 
PRD_001102 C29  C29  C 0 1 N N R 21.362 -34.029 16.163 -1.467  7.126   2.315   CYS 6  CA   polymer 1 1 44  ? ? ? 
PRD_001102 C30  C30  C 0 1 N N N 22.306 -33.255 17.106 -2.234  6.724   3.543   CYS 6  C    polymer 1 1 45  ? ? ? 
PRD_001102 O7   O7   O 0 1 N N N 23.321 -32.718 16.680 -1.663  6.669   4.611   CYS 6  O    polymer 1 1 46  ? ? ? 
PRD_001102 C31  C31  C 0 1 N N N 20.108 -33.214 15.876 -1.111  5.900   1.473   CYS 6  CB   polymer 1 1 47  ? ? ? 
PRD_001102 S2   S2   S 0 1 N N N 20.536 -31.641 15.181 -0.552  6.445   -0.166  CYS 6  SG   polymer 1 1 48  ? ? ? 
PRD_001102 N9   N9   N 0 1 N N N 21.972 -33.187 18.384 -3.547  6.423   3.479   GLN 7  N    polymer 1 1 49  ? ? ? 
PRD_001102 C32  C32  C 0 1 N N S 22.818 -32.452 19.320 -4.325  6.321   4.715   GLN 7  CA   polymer 1 1 50  ? ? ? 
PRD_001102 C33  C33  C 0 1 N N N 24.193 -33.117 19.413 -5.063  5.009   4.772   GLN 7  C    polymer 1 1 51  ? ? ? 
PRD_001102 O8   O8   O 0 1 N N N 25.228 -32.446 19.484 -4.552  4.001   4.332   GLN 7  O    polymer 1 1 52  ? ? ? 
PRD_001102 C34  C34  C 0 1 N N N 22.153 -32.375 20.707 -5.334  7.469   4.771   GLN 7  CB   polymer 1 1 53  ? ? ? 
PRD_001102 C35  C35  C 0 1 N N N 20.832 -31.597 20.725 -4.587  8.801   4.870   GLN 7  CG   polymer 1 1 54  ? ? ? 
PRD_001102 C36  C36  C 0 1 N N N 20.047 -31.789 22.015 -5.580  9.932   4.925   GLN 7  CD   polymer 1 1 55  ? ? ? 
PRD_001102 O9   O9   O 0 1 N N N 19.996 -32.886 22.581 -6.770  9.697   4.890   GLN 7  OE1  polymer 1 1 56  ? ? ? 
PRD_001102 N10  N10  N 0 1 N N N 19.442 -30.720 22.490 -5.148  11.205  5.015   GLN 7  NE2  polymer 1 1 57  ? ? ? 
PRD_001102 N11  N11  N 0 1 N N N 24.190 -34.445 19.401 -6.298  4.966   5.316   LEU 8  N    polymer 1 1 58  ? ? ? 
PRD_001102 C37  C37  C 0 1 N N S 25.421 -35.239 19.466 -6.960  3.681   5.538   LEU 8  CA   polymer 1 1 59  ? ? ? 
PRD_001102 C38  C38  C 0 1 N N N 26.374 -34.790 18.347 -8.241  3.616   4.745   LEU 8  C    polymer 1 1 60  ? ? ? 
PRD_001102 O10  O10  O 0 1 N N N 27.528 -34.433 18.587 -8.676  4.609   4.202   LEU 8  O    polymer 1 1 61  ? ? ? 
PRD_001102 C39  C39  C 0 1 N N N 25.055 -36.720 19.282 -7.276  3.522   7.027   LEU 8  CB   polymer 1 1 62  ? ? ? 
PRD_001102 C40  C40  C 0 1 N N N 25.855 -37.852 19.920 -5.971  3.492   7.824   LEU 8  CG   polymer 1 1 63  ? ? ? 
PRD_001102 C41  C41  C 0 1 N N N 25.796 -37.768 21.437 -6.288  3.488   9.321   LEU 8  CD1  polymer 1 1 64  ? ? ? 
PRD_001102 C42  C42  C 0 1 N N N 25.309 -39.193 19.416 -5.184  2.229   7.467   LEU 8  CD2  polymer 1 1 65  ? ? ? 
PRD_001102 N12  N12  N 0 1 N N N 25.858 -34.784 17.119 -8.897  2.441   4.646   ARG 9  N    polymer 1 1 66  ? ? ? 
PRD_001102 C43  C43  C 0 1 N N S 26.646 -34.433 15.946 -10.116 2.338   3.838   ARG 9  CA   polymer 1 1 67  ? ? ? 
PRD_001102 C44  C44  C 0 1 N N N 27.072 -32.968 15.902 -10.062 1.064   3.034   ARG 9  C    polymer 1 1 68  ? ? ? 
PRD_001102 O11  O11  O 0 1 N N N 28.232 -32.666 15.634 -9.071  0.807   2.384   ARG 9  O    polymer 1 1 69  ? ? ? 
PRD_001102 C45  C45  C 0 1 N N N 25.860 -34.753 14.696 -10.207 3.538   2.893   ARG 9  CB   polymer 1 1 70  ? ? ? 
PRD_001102 C46  C46  C 0 1 N N N 25.765 -36.230 14.375 -11.424 3.375   1.980   ARG 9  CG   polymer 1 1 71  ? ? ? 
PRD_001102 C47  C47  C 0 1 N N N 24.738 -36.443 13.275 -11.449 4.513   0.957   ARG 9  CD   polymer 1 1 72  ? ? ? 
PRD_001102 N13  N13  N 0 1 N N N 25.013 -35.593 12.115 -12.614 4.357   0.082   ARG 9  NE   polymer 1 1 73  ? ? ? 
PRD_001102 C48  C48  C 0 1 N N N 24.090 -34.951 11.399 -12.845 5.263   -0.916  ARG 9  CZ   polymer 1 1 74  ? ? ? 
PRD_001102 N14  N14  N 0 1 N N N 22.804 -35.041 11.711 -12.012 6.287   -1.093  ARG 9  NH1  polymer 1 1 75  ? ? ? 
PRD_001102 N15  N15  N 1 1 N N N 24.459 -34.210 10.361 -13.904 5.122   -1.712  ARG 9  NH2  polymer 1 1 76  ? ? ? 
PRD_001102 N16  N16  N 0 1 N N N 26.149 -32.047 16.141 -11.104 0.208   3.029   CYS 10 N    polymer 1 1 77  ? ? ? 
PRD_001102 C49  C49  C 0 1 N N R 26.499 -30.636 16.051 -10.983 -1.072  2.320   CYS 10 CA   polymer 1 1 78  ? ? ? 
PRD_001102 C50  C50  C 0 1 N N N 27.495 -30.230 17.147 -10.655 -2.162  3.309   CYS 10 C    polymer 1 1 79  ? ? ? 
PRD_001102 O12  O12  O 0 1 N N N 28.349 -29.358 16.932 -11.005 -2.050  4.464   CYS 10 O    polymer 1 1 80  ? ? ? 
PRD_001102 C51  C51  C 0 1 N N N 25.247 -29.777 16.133 -9.874  -0.969  1.274   CYS 10 CB   polymer 1 1 81  ? ? ? 
PRD_001102 S3   S3   S 0 1 N N N 24.116 -29.989 14.734 -10.198 0.430   0.165   CYS 10 SG   polymer 1 1 82  ? ? ? 
PRD_001102 N17  N17  N 0 1 N N N 27.400 -30.855 18.314 -9.979  -3.258  2.921   LYS 11 N    polymer 1 1 83  ? ? ? 
PRD_001102 C52  C52  C 0 1 N N S 28.249 -30.450 19.435 -9.602  -4.295  3.883   LYS 11 CA   polymer 1 1 84  ? ? ? 
PRD_001102 C53  C53  C 0 1 N N N 29.718 -30.712 19.107 -8.844  -5.384  3.166   LYS 11 C    polymer 1 1 85  ? ? ? 
PRD_001102 O13  O13  O 0 1 N N N 30.598 -29.974 19.546 -8.694  -5.330  1.963   LYS 11 O    polymer 1 1 86  ? ? ? 
PRD_001102 C54  C54  C 0 1 N N N 27.828 -31.148 20.732 -10.863 -4.884  4.520   LYS 11 CB   polymer 1 1 87  ? ? ? 
PRD_001102 C55  C55  C 0 1 N N N 28.637 -30.755 21.974 -11.750 -5.489  3.430   LYS 11 CG   polymer 1 1 88  ? ? ? 
PRD_001102 C56  C56  C 0 1 N N N 28.793 -29.239 22.171 -13.066 -5.965  4.049   LYS 11 CD   polymer 1 1 89  ? ? ? 
PRD_001102 C57  C57  C 0 1 N N N 27.487 -28.532 22.488 -13.953 -6.570  2.960   LYS 11 CE   polymer 1 1 90  ? ? ? 
PRD_001102 N18  N18  N 1 1 N N N 27.716 -27.074 22.710 -15.216 -7.027  3.554   LYS 11 NZ   polymer 1 1 91  ? ? ? 
PRD_001102 N19  N19  N 0 1 N N N 29.974 -31.740 18.302 -8.333  -6.421  3.866   SER 12 N    polymer 1 1 92  ? ? ? 
PRD_001102 C58  C58  C 0 1 N N S 31.322 -32.008 17.817 -7.632  -7.491  3.150   SER 12 CA   polymer 1 1 93  ? ? ? 
PRD_001102 C59  C59  C 0 1 N N N 31.785 -31.022 16.738 -6.664  -8.182  4.078   SER 12 C    polymer 1 1 94  ? ? ? 
PRD_001102 O14  O14  O 0 1 N N N 32.786 -31.266 16.073 -6.626  -7.892  5.255   SER 12 O    polymer 1 1 95  ? ? ? 
PRD_001102 C60  C60  C 0 1 N N N 31.400 -33.431 17.264 -6.864  -6.893  1.969   SER 12 CB   polymer 1 1 96  ? ? ? 
PRD_001102 O15  O15  O 0 1 N N N 30.784 -33.507 15.980 -6.004  -7.887  1.408   SER 12 OG   polymer 1 1 97  ? ? ? 
PRD_001102 N20  N20  N 0 1 N N N 31.052 -29.931 16.552 -5.841  -9.128  3.578   LEU 13 N    polymer 1 1 98  ? ? ? 
PRD_001102 C61  C61  C 0 1 N N S 31.456 -28.836 15.667 -4.887  -9.820  4.448   LEU 13 CA   polymer 1 1 99  ? ? ? 
PRD_001102 C62  C62  C 0 1 N N N 31.439 -27.541 16.476 -3.677  -10.212 3.641   LEU 13 C    polymer 1 1 100 ? ? ? 
PRD_001102 O16  O16  O 0 1 N N N 31.721 -26.459 15.959 -3.490  -9.705  2.556   LEU 13 O    polymer 1 1 101 ? ? ? 
PRD_001102 C63  C63  C 0 1 N N N 30.480 -28.717 14.485 -5.542  -11.074 5.031   LEU 13 CB   polymer 1 1 102 ? ? ? 
PRD_001102 C64  C64  C 0 1 N N N 31.029 -28.303 13.115 -6.157  -11.900 3.900   LEU 13 CG   polymer 1 1 103 ? ? ? 
PRD_001102 C65  C65  C 0 1 N N N 29.883 -28.125 12.100 -5.048  -12.407 2.977   LEU 13 CD1  polymer 1 1 104 ? ? ? 
PRD_001102 C66  C66  C 0 1 N N N 31.896 -27.040 13.191 -6.912  -13.092 4.491   LEU 13 CD2  polymer 1 1 105 ? ? ? 
PRD_001102 N21  N21  N 0 1 N N N 31.091 -27.662 17.752 -2.800  -11.120 4.111   GLY 14 N    polymer 1 1 106 ? ? ? 
PRD_001102 C67  C67  C 0 1 N N N 31.007 -26.515 18.628 -1.622  -11.472 3.315   GLY 14 CA   polymer 1 1 107 ? ? ? 
PRD_001102 C68  C68  C 0 1 N N N 29.753 -25.710 18.462 -0.737  -12.416 4.085   GLY 14 C    polymer 1 1 108 ? ? ? 
PRD_001102 O17  O17  O 0 1 N N N 29.751 -24.502 18.685 -1.183  -13.017 5.039   GLY 14 O    polymer 1 1 109 ? ? ? 
PRD_001102 N22  N22  N 0 1 N N N 28.686 -26.402 18.084 0.548   -12.597 3.720   LEU 15 N    polymer 1 1 110 ? ? ? 
PRD_001102 C69  C69  C 0 1 N N S 27.413 -25.779 17.808 1.105   -11.875 2.575   LEU 15 CA   polymer 1 1 111 ? ? ? 
PRD_001102 C70  C70  C 0 1 N N N 26.351 -26.622 18.499 2.586   -12.139 2.463   LEU 15 C    polymer 1 1 112 ? ? ? 
PRD_001102 O18  O18  O 0 1 N N N 26.559 -27.814 18.719 3.079   -13.111 2.995   LEU 15 O    polymer 1 1 113 ? ? ? 
PRD_001102 C71  C71  C 0 1 N N N 27.201 -25.750 16.290 0.870   -10.375 2.759   LEU 15 CB   polymer 1 1 114 ? ? ? 
PRD_001102 C72  C72  C 0 1 N N N 28.377 -25.163 15.495 2.136   -9.726  3.322   LEU 15 CG   polymer 1 1 115 ? ? ? 
PRD_001102 C73  C73  C 0 1 N N N 28.202 -25.378 13.998 1.889   -8.231  3.539   LEU 15 CD1  polymer 1 1 116 ? ? ? 
PRD_001102 C74  C74  C 0 1 N N N 28.573 -23.679 15.803 2.496   -10.382 4.656   LEU 15 CD2  polymer 1 1 117 ? ? ? 
PRD_001102 N23  N23  N 0 1 N N N 25.229 -26.013 18.865 3.356   -11.279 1.761   LEU 16 N    polymer 1 1 118 ? ? ? 
PRD_001102 C75  C75  C 0 1 N N S 24.096 -26.779 19.355 4.799   -11.523 1.628   LEU 16 CA   polymer 1 1 119 ? ? ? 
PRD_001102 C76  C76  C 0 1 N N N 23.331 -27.312 18.167 5.508   -10.193 1.662   LEU 16 C    polymer 1 1 120 ? ? ? 
PRD_001102 O19  O19  O 0 1 N N N 23.404 -26.743 17.079 4.999   -9.253  2.234   LEU 16 O    polymer 1 1 121 ? ? ? 
PRD_001102 C77  C77  C 0 1 N N N 23.166 -25.923 20.206 5.083   -12.226 0.299   LEU 16 CB   polymer 1 1 122 ? ? ? 
PRD_001102 C78  C78  C 0 1 N N N 23.725 -25.376 21.528 4.439   -13.614 0.309   LEU 16 CG   polymer 1 1 123 ? ? ? 
PRD_001102 C79  C79  C 0 1 N N N 22.575 -24.834 22.365 4.616   -14.268 -1.063  LEU 16 CD1  polymer 1 1 124 ? ? ? 
PRD_001102 C80  C80  C 0 1 N N N 24.518 -26.422 22.310 5.111   -14.480 1.376   LEU 16 CD2  polymer 1 1 125 ? ? ? 
PRD_001102 N24  N24  N 0 1 N N N 22.596 -28.398 18.364 6.712   -10.041 1.058   GLY 17 N    polymer 1 1 126 ? ? ? 
PRD_001102 C81  C81  C 0 1 N N N 21.706 -28.883 17.312 7.344   -8.722  1.117   GLY 17 CA   polymer 1 1 127 ? ? ? 
PRD_001102 C82  C82  C 0 1 N N N 20.282 -28.508 17.649 8.471   -8.600  0.117   GLY 17 C    polymer 1 1 128 ? ? ? 
PRD_001102 O20  O20  O 0 1 N N N 19.958 -28.323 18.817 8.845   -9.544  -0.547  GLY 17 O    polymer 1 1 129 ? ? ? 
PRD_001102 N25  N25  N 0 1 N N N 19.435 -28.372 16.632 9.041   -7.372  0.005   ARG 18 N    polymer 1 1 130 ? ? ? 
PRD_001102 C83  C83  C 0 1 N N S 18.016 -28.246 16.848 10.113  -7.114  -0.965  ARG 18 CA   polymer 1 1 131 ? ? ? 
PRD_001102 C84  C84  C 0 1 N N N 17.328 -28.835 15.633 10.237  -5.624  -1.115  ARG 18 C    polymer 1 1 132 ? ? ? 
PRD_001102 O21  O21  O 0 1 N N N 17.942 -28.946 14.572 9.398   -4.935  -0.574  ARG 18 O    polymer 1 1 133 ? ? ? 
PRD_001102 C85  C85  C 0 1 N N N 17.614 -26.784 17.033 9.757   -7.744  -2.313  ARG 18 CB   polymer 1 1 134 ? ? ? 
PRD_001102 C86  C86  C 0 1 N N N 17.717 -25.924 15.779 8.424   -7.175  -2.805  ARG 18 CG   polymer 1 1 135 ? ? ? 
PRD_001102 C87  C87  C 0 1 N N N 17.480 -24.461 16.120 8.126   -7.714  -4.206  ARG 18 CD   polymer 1 1 136 ? ? ? 
PRD_001102 N26  N26  N 0 1 N N N 17.681 -23.573 14.975 6.850   -7.170  -4.676  ARG 18 NE   polymer 1 1 137 ? ? ? 
PRD_001102 C88  C88  C 0 1 N N N 17.953 -22.269 15.067 6.373   -7.515  -5.912  ARG 18 CZ   polymer 1 1 138 ? ? ? 
PRD_001102 N27  N27  N 0 1 N N N 18.072 -21.687 16.255 7.070   -8.344  -6.687  ARG 18 NH1  polymer 1 1 139 ? ? ? 
PRD_001102 N28  N28  N 1 1 N N N 18.121 -21.541 13.968 5.213   -7.020  -6.340  ARG 18 NH2  polymer 1 1 140 ? ? ? 
PRD_001102 N29  N29  N 0 1 N N N 16.069 -29.222 15.794 11.206  -4.997  -1.800  CYS 19 N    polymer 1 1 141 ? ? ? 
PRD_001102 C89  C89  C 0 1 N N R 15.281 -29.700 14.649 11.149  -3.530  -1.877  CYS 19 CA   polymer 1 1 142 ? ? ? 
PRD_001102 C90  C90  C 0 1 N N N 14.877 -28.573 13.717 11.313  -3.072  -3.302  CYS 19 C    polymer 1 1 143 ? ? ? 
PRD_001102 O22  O22  O 0 1 N N N 14.570 -27.465 14.158 12.101  -3.622  -4.042  CYS 19 O    polymer 1 1 144 ? ? ? 
PRD_001102 C91  C91  C 0 1 N N N 14.040 -30.445 15.117 12.240  -2.916  -1.000  CYS 19 CB   polymer 1 1 145 ? ? ? 
PRD_001102 S4   S4   S 0 1 N N N 14.460 -31.962 16.075 11.475  -2.070  0.412   CYS 19 SG   polymer 1 1 146 ? ? ? 
PRD_001102 N30  N30  N 0 1 N N N 14.882 -28.910 12.433 10.565  -2.037  -3.741  ALA 20 N    polymer 1 1 147 ? ? ? 
PRD_001102 C92  C92  C 0 1 N N S 14.278 -28.115 11.380 10.669  -1.572  -5.125  ALA 20 CA   polymer 1 1 148 ? ? ? 
PRD_001102 C93  C93  C 0 1 N N N 13.289 -29.065 10.719 9.297   -1.178  -5.613  ALA 20 C    polymer 1 1 149 ? ? ? 
PRD_001102 O23  O23  O 0 1 N N N 13.672 -29.769 9.811  8.310   -1.530  -5.003  ALA 20 O    polymer 1 1 150 ? ? ? 
PRD_001102 C94  C94  C 0 1 N N N 15.330 -27.666 10.408 11.221  -2.698  -6.003  ALA 20 CB   polymer 1 1 151 ? ? ? 
PRD_001102 N31  N31  N 0 1 N N N 12.043 -29.137 11.242 9.172   -0.435  -6.727  DPR 21 N    polymer 1 1 152 ? ? ? 
PRD_001102 C95  C95  C 0 1 N N R 11.114 -30.205 10.848 7.909   -0.067  -7.379  DPR 21 CA   polymer 1 1 153 ? ? ? 
PRD_001102 C96  C96  C 0 1 N N N 9.852  -29.916 11.662 8.227   0.285   -8.838  DPR 21 CB   polymer 1 1 154 ? ? ? 
PRD_001102 C97  C97  C 0 1 N N N 10.371 -29.177 12.912 9.750   0.472   -8.894  DPR 21 CG   polymer 1 1 155 ? ? ? 
PRD_001102 C98  C98  C 0 1 N N N 11.506 -28.315 12.343 10.277  0.142   -7.491  DPR 21 CD   polymer 1 1 156 ? ? ? 
PRD_001102 C99  C99  C 0 1 N N N 11.704 -31.555 11.229 7.308   1.133   -6.691  DPR 21 C    polymer 1 1 157 ? ? ? 
PRD_001102 O24  O24  O 0 1 N N N 12.018 -31.809 12.418 7.949   1.739   -5.859  DPR 21 O    polymer 1 1 158 ? ? ? 
PRD_001102 N32  N32  N 0 1 N N N 11.931 -32.391 10.215 6.061   1.530   -7.001  THR 22 N    polymer 1 1 159 ? ? ? 
PRD_001102 C100 C100 C 0 1 N N S 12.431 -33.738 10.443 5.478   2.726   -6.392  THR 22 CA   polymer 1 1 160 ? ? ? 
PRD_001102 C101 C101 C 0 1 N N N 13.938 -33.822 10.252 3.974   2.605   -6.384  THR 22 C    polymer 1 1 161 ? ? ? 
PRD_001102 O25  O25  O 0 1 N N N 14.510 -34.913 10.345 3.443   1.559   -6.694  THR 22 O    polymer 1 1 162 ? ? ? 
PRD_001102 C102 C102 C 0 1 N N R 11.818 -34.738 9.441  5.885   3.960   -7.199  THR 22 CB   polymer 1 1 163 ? ? ? 
PRD_001102 O26  O26  O 0 1 N N N 12.215 -34.340 8.138  5.313   3.885   -8.507  THR 22 OG1  polymer 1 1 164 ? ? ? 
PRD_001102 C103 C103 C 0 1 N N N 10.310 -34.746 9.523  7.410   4.015   -7.313  THR 22 CG2  polymer 1 1 165 ? ? ? 
PRD_001102 C104 C104 C 0 1 N N N 16.748 -32.069 10.928 0.971   3.746   -5.094  U3X 23 C    polymer 1 1 166 ? ? ? 
PRD_001102 N33  N33  N 0 1 N N N 14.570 -32.679 9.961  3.222   3.672   -6.028  U3X 23 N    polymer 1 1 167 ? ? ? 
PRD_001102 O27  O27  O 0 1 N N N 16.186 -31.273 11.730 1.450   3.368   -4.046  U3X 23 O    polymer 1 1 168 ? ? ? 
PRD_001102 C105 C105 C 0 1 Y N N 14.756 -31.807 5.081  -0.657  3.987   -9.869  U3X 23 C01  polymer 1 1 169 ? ? ? 
PRD_001102 C106 C106 C 0 1 Y N N 15.172 -31.367 6.345  0.398   3.715   -9.021  U3X 23 C02  polymer 1 1 170 ? ? ? 
PRD_001102 C107 C107 C 0 1 Y N N 15.791 -32.241 7.221  0.281   2.724   -8.064  U3X 23 C03  polymer 1 1 171 ? ? ? 
PRD_001102 C108 C108 C 0 1 Y N N 16.003 -33.553 6.849  -0.893  2.001   -7.954  U3X 23 C04  polymer 1 1 172 ? ? ? 
PRD_001102 C109 C109 C 0 1 Y N N 15.586 -33.998 5.588  -1.952  2.267   -8.799  U3X 23 C05  polymer 1 1 173 ? ? ? 
PRD_001102 C110 C110 C 0 1 Y N N 14.955 -33.121 4.697  -1.839  3.267   -9.757  U3X 23 C06  polymer 1 1 174 ? ? ? 
PRD_001102 N34  N34  N 0 1 N N N 14.551 -33.596 3.362  -2.909  3.539   -10.613 U3X 23 N01  polymer 1 1 175 ? ? ? 
PRD_001102 C111 C111 C 0 1 N N N 14.116 -32.610 2.380  -3.725  2.442   -11.139 U3X 23 C07  polymer 1 1 176 ? ? ? 
PRD_001102 C112 C112 C 0 1 N N N 14.581 -32.848 0.958  -5.115  2.967   -11.499 U3X 23 C08  polymer 1 1 177 ? ? ? 
PRD_001102 C113 C113 C 0 1 N N N 13.526 -32.300 0.039  -6.006  1.800   -11.930 U3X 23 C09  polymer 1 1 178 ? ? ? 
PRD_001102 C114 C114 C 0 1 N N N 14.010 -32.309 -1.379 -7.397  2.326   -12.290 U3X 23 C10  polymer 1 1 179 ? ? ? 
PRD_001102 C115 C115 C 0 1 N N N 14.377 -33.680 -1.804 -7.281  3.330   -13.439 U3X 23 C11  polymer 1 1 180 ? ? ? 
PRD_001102 C116 C116 C 0 1 N N N 15.369 -34.309 -0.889 -6.390  4.497   -13.008 U3X 23 C12  polymer 1 1 181 ? ? ? 
PRD_001102 C117 C117 C 0 1 N N N 14.896 -34.271 0.539  -4.999  3.971   -12.648 U3X 23 C13  polymer 1 1 182 ? ? ? 
PRD_001102 C118 C118 C 0 1 N N N 16.256 -31.698 8.578  1.435   2.430   -7.140  U3X 23 CB   polymer 1 1 183 ? ? ? 
PRD_001102 C119 C119 C 0 1 N N S 15.996 -32.618 9.737  1.793   3.693   -6.354  U3X 23 CA   polymer 1 1 184 ? ? ? 
PRD_001102 N35  N35  N 0 1 N N N 18.053 -32.492 11.062 -0.295  4.209   -5.122  CYS 24 N    polymer 1 1 185 ? ? ? 
PRD_001102 C120 C120 C 0 1 N N R 18.992 -31.943 12.040 -1.114  4.208   -3.906  CYS 24 CA   polymer 1 1 186 ? ? ? 
PRD_001102 C121 C121 C 0 1 N N N 19.603 -30.653 11.500 -2.563  4.386   -4.284  CYS 24 C    polymer 1 1 187 ? ? ? 
PRD_001102 O28  O28  O 0 1 N N N 20.093 -30.622 10.373 -2.897  5.332   -4.967  CYS 24 O    polymer 1 1 188 ? ? ? 
PRD_001102 C122 C122 C 0 1 N N N 20.125 -32.940 12.324 -0.690  5.342   -2.984  CYS 24 CB   polymer 1 1 189 ? ? ? 
PRD_001102 S5   S5   S 0 1 N N N 21.460 -32.238 13.383 -1.650  5.281   -1.446  CYS 24 SG   polymer 1 1 190 ? ? ? 
PRD_001102 N36  N36  N 0 1 N N N 19.577 -29.596 12.311 -3.487  3.502   -3.869  ALA 25 N    polymer 1 1 191 ? ? ? 
PRD_001102 C123 C123 C 0 1 N N S 20.206 -28.317 11.971 -4.899  3.683   -4.216  ALA 25 CA   polymer 1 1 192 ? ? ? 
PRD_001102 C124 C124 C 0 1 N N N 21.142 -27.841 13.074 -5.662  2.437   -3.845  ALA 25 C    polymer 1 1 193 ? ? ? 
PRD_001102 O29  O29  O 0 1 N N N 20.728 -27.696 14.212 -5.066  1.413   -3.585  ALA 25 O    polymer 1 1 194 ? ? ? 
PRD_001102 C125 C125 C 0 1 N N N 19.164 -27.276 11.739 -5.028  3.933   -5.720  ALA 25 CB   polymer 1 1 195 ? ? ? 
PRD_001102 N37  N37  N 0 1 N N N 22.395 -27.587 12.728 -7.010  2.464   -3.802  CYS 26 N    polymer 1 1 196 ? ? ? 
PRD_001102 C126 C126 C 0 1 N N R 23.370 -27.029 13.677 -7.753  1.250   -3.452  CYS 26 CA   polymer 1 1 197 ? ? ? 
PRD_001102 C127 C127 C 0 1 N N N 23.195 -25.522 13.786 -8.708  0.908   -4.567  CYS 26 C    polymer 1 1 198 ? ? ? 
PRD_001102 O30  O30  O 0 1 N N N 22.723 -24.890 12.847 -9.037  1.759   -5.366  CYS 26 O    polymer 1 1 199 ? ? ? 
PRD_001102 C128 C128 C 0 1 N N N 24.782 -27.361 13.205 -8.543  1.481   -2.149  CYS 26 CB   polymer 1 1 200 ? ? ? 
PRD_001102 S6   S6   S 0 1 N N N 25.119 -29.139 13.162 -9.195  -0.098  -1.543  CYS 26 SG   polymer 1 1 201 ? ? ? 
PRD_001102 N38  N38  N 0 1 N N N 23.537 -24.941 14.931 -9.198  -0.343  -4.674  VAL 27 N    polymer 1 1 202 ? ? ? 
PRD_001102 C129 C129 C 0 1 N N S 23.348 -23.495 15.094 -10.126 -0.675  -5.758  VAL 27 CA   polymer 1 1 203 ? ? ? 
PRD_001102 C130 C130 C 0 1 N N N 24.677 -22.942 15.577 -10.977 -1.850  -5.347  VAL 27 C    polymer 1 1 204 ? ? ? 
PRD_001102 O31  O31  O 0 1 N N N 25.217 -23.348 16.620 -10.605 -2.586  -4.458  VAL 27 O    polymer 1 1 205 ? ? ? 
PRD_001102 C131 C131 C 0 1 N N N 22.252 -23.094 16.021 -9.334  -1.034  -7.017  VAL 27 CB   polymer 1 1 206 ? ? ? 
PRD_001102 C132 C132 C 0 1 N N N 22.326 -21.602 16.286 -8.549  -2.325  -6.775  VAL 27 CG1  polymer 1 1 207 ? ? ? 
PRD_001102 C133 C133 C 0 1 N N N 20.973 -23.416 15.310 -10.300 -1.236  -8.186  VAL 27 CG2  polymer 1 1 208 ? ? ? 
PRD_001102 N39  N39  N 0 1 N N N 25.253 -21.960 14.830 -12.150 -2.082  -5.969  NH2 28 N    polymer 1 1 209 ? ? ? 
PRD_001102 H1   H1   H 0 1 N N N 13.772 -35.310 13.054 11.586  2.197   1.572   MPT 1  HA1  polymer 1 1 210 ? ? ? 
PRD_001102 H2   H2   H 0 1 N N N 13.493 -33.903 14.136 13.278  2.088   2.120   MPT 1  HA2  polymer 1 1 211 ? ? ? 
PRD_001102 H3   H3   H 0 1 N N N 16.225 -34.950 13.300 12.922  -0.197  2.909   MPT 1  HB1  polymer 1 1 212 ? ? ? 
PRD_001102 H4   H4   H 0 1 N N N 15.378 -33.552 12.555 11.188  -0.094  2.531   MPT 1  HB2  polymer 1 1 213 ? ? ? 
PRD_001102 H5   H5   H 0 1 N N N 15.944 -36.621 14.033 11.887  4.179   3.275   ASN 2  H    polymer 1 1 214 ? ? ? 
PRD_001102 H6   H6   H 0 1 N N N 15.274 -37.432 16.766 10.752  3.152   5.794   ASN 2  HA   polymer 1 1 215 ? ? ? 
PRD_001102 H7   H7   H 0 1 N N N 16.214 -38.903 14.810 12.225  4.721   7.088   ASN 2  HB2  polymer 1 1 216 ? ? ? 
PRD_001102 H8   H8   H 0 1 N N N 17.803 -38.275 15.362 13.133  3.418   6.284   ASN 2  HB3  polymer 1 1 217 ? ? ? 
PRD_001102 H9   H9   H 0 0 N N N 17.518 -41.343 17.252 14.848  5.398   6.734   ASN 2  HD21 polymer 1 1 218 ? ? ? 
PRD_001102 H10  H10  H 0 0 N N N 17.919 -40.764 15.670 15.055  6.419   5.415   ASN 2  HD22 polymer 1 1 219 ? ? ? 
PRD_001102 H11  H11  H 0 1 N N N 15.606 -35.876 18.228 9.537   4.923   6.998   LEU 3  H    polymer 1 1 220 ? ? ? 
PRD_001102 H12  H12  H 0 1 N N N 17.414 -33.739 17.720 8.877   7.321   6.926   LEU 3  HA   polymer 1 1 221 ? ? ? 
PRD_001102 H13  H13  H 0 1 N N N 15.313 -33.478 18.908 8.975   6.649   3.958   LEU 3  HB2  polymer 1 1 222 ? ? ? 
PRD_001102 H14  H14  H 0 1 N N N 15.961 -34.442 20.278 8.187   8.112   4.596   LEU 3  HB3  polymer 1 1 223 ? ? ? 
PRD_001102 H15  H15  H 0 1 N N N 17.557 -32.735 20.816 11.087  7.347   5.150   LEU 3  HG   polymer 1 1 224 ? ? ? 
PRD_001102 H16  H16  H 0 0 N N N 17.668 -30.564 19.647 9.917   9.377   3.193   LEU 3  HD11 polymer 1 1 225 ? ? ? 
PRD_001102 H17  H17  H 0 0 N N N 18.140 -31.917 18.565 11.647  9.152   3.545   LEU 3  HD12 polymer 1 1 226 ? ? ? 
PRD_001102 H18  H18  H 0 0 N N N 16.515 -31.168 18.410 10.725  7.854   2.750   LEU 3  HD13 polymer 1 1 227 ? ? ? 
PRD_001102 H19  H19  H 0 0 N N N 15.989 -30.888 21.416 9.498   9.915   5.597   LEU 3  HD21 polymer 1 1 228 ? ? ? 
PRD_001102 H20  H20  H 0 0 N N N 14.775 -31.568 20.280 10.008  8.775   6.866   LEU 3  HD22 polymer 1 1 229 ? ? ? 
PRD_001102 H21  H21  H 0 0 N N N 15.282 -32.511 21.722 11.229  9.690   5.948   LEU 3  HD23 polymer 1 1 230 ? ? ? 
PRD_001102 H22  H22  H 0 1 N N N 17.612 -36.384 20.110 6.476   8.011   5.656   HIS 4  H    polymer 1 1 231 ? ? ? 
PRD_001102 H23  H23  H 0 1 N N N 19.902 -35.497 21.466 4.804   5.610   5.569   HIS 4  HA   polymer 1 1 232 ? ? ? 
PRD_001102 H24  H24  H 0 1 N N N 18.596 -37.370 22.250 4.487   7.756   7.714   HIS 4  HB2  polymer 1 1 233 ? ? ? 
PRD_001102 H25  H25  H 0 1 N N N 18.985 -38.318 20.774 3.280   6.496   7.359   HIS 4  HB3  polymer 1 1 234 ? ? ? 
PRD_001102 H26  H26  H 0 1 N N N 21.065 -36.502 23.426 6.594   6.930   9.031   HIS 4  HD1  polymer 1 1 235 ? ? ? 
PRD_001102 H27  H27  H 0 1 N N N 20.882 -40.142 21.396 3.990   3.926   7.931   HIS 4  HD2  polymer 1 1 236 ? ? ? 
PRD_001102 H28  H28  H 0 1 N N N 23.038 -37.859 24.248 7.400   4.914   10.266  HIS 4  HE1  polymer 1 1 237 ? ? ? 
PRD_001102 H29  H29  H 0 1 N N N 22.898 -40.078 23.034 5.785   3.053   9.581   HIS 4  HE2  polymer 1 1 238 ? ? ? 
PRD_001102 H30  H30  H 0 1 N N N 19.714 -37.528 18.534 2.547   6.166   4.768   PHE 5  H    polymer 1 1 239 ? ? ? 
PRD_001102 H31  H31  H 0 1 N N N 22.578 -37.776 18.277 1.753   8.816   4.212   PHE 5  HA   polymer 1 1 240 ? ? ? 
PRD_001102 H32  H32  H 0 1 N N N 20.300 -38.259 16.322 3.794   8.704   2.719   PHE 5  HB2  polymer 1 1 241 ? ? ? 
PRD_001102 H33  H33  H 0 1 N N N 22.028 -38.603 15.972 2.991   7.400   1.811   PHE 5  HB3  polymer 1 1 242 ? ? ? 
PRD_001102 H34  H34  H 0 1 N N N 22.316 -39.384 19.138 2.851   10.973  2.723   PHE 5  HD1  polymer 1 1 243 ? ? ? 
PRD_001102 H35  H35  H 0 1 N N N 19.930 -40.710 15.854 1.134   7.862   0.365   PHE 5  HD2  polymer 1 1 244 ? ? ? 
PRD_001102 H36  H36  H 0 1 N N N 22.087 -41.587 20.208 1.600   12.649  1.423   PHE 5  HE1  polymer 1 1 245 ? ? ? 
PRD_001102 H37  H37  H 0 1 N N N 19.693 -42.919 16.925 -0.117  9.538   -0.936  PHE 5  HE2  polymer 1 1 246 ? ? ? 
PRD_001102 H38  H38  H 0 1 N N N 20.774 -43.361 19.102 0.112   11.931  -0.403  PHE 5  HZ   polymer 1 1 247 ? ? ? 
PRD_001102 H39  H39  H 0 1 N N N 20.091 -35.593 16.881 -0.179  8.783   2.575   CYS 6  H    polymer 1 1 248 ? ? ? 
PRD_001102 H40  H40  H 0 1 N N N 21.892 -34.175 15.210 -2.083  7.800   1.710   CYS 6  HA   polymer 1 1 249 ? ? ? 
PRD_001102 H41  H41  H 0 1 N N N 19.474 -33.764 15.165 -0.314  5.341   1.963   CYS 6  HB2  polymer 1 1 250 ? ? ? 
PRD_001102 H42  H42  H 0 1 N N N 19.556 -33.057 16.814 -1.990  5.265   1.365   CYS 6  HB3  polymer 1 1 251 ? ? ? 
PRD_001102 H43  H43  H 0 1 N N N 21.141 -33.638 18.709 -3.973  6.275   2.620   GLN 7  H    polymer 1 1 252 ? ? ? 
PRD_001102 H44  H44  H 0 1 N N N 22.957 -31.425 18.950 -3.653  6.392   5.570   GLN 7  HA   polymer 1 1 253 ? ? ? 
PRD_001102 H45  H45  H 0 1 N N N 21.955 -33.400 21.053 -5.945  7.461   3.868   GLN 7  HB2  polymer 1 1 254 ? ? ? 
PRD_001102 H46  H46  H 0 1 N N N 22.853 -31.884 21.399 -5.975  7.347   5.645   GLN 7  HB3  polymer 1 1 255 ? ? ? 
PRD_001102 H47  H47  H 0 1 N N N 21.054 -30.526 20.606 -3.976  8.809   5.772   GLN 7  HG2  polymer 1 1 256 ? ? ? 
PRD_001102 H48  H48  H 0 1 N N N 20.212 -31.939 19.883 -3.946  8.923   3.996   GLN 7  HG3  polymer 1 1 257 ? ? ? 
PRD_001102 H49  H49  H 0 0 N N N 18.917 -30.778 23.339 -4.196  11.393  5.043   GLN 7  HE21 polymer 1 1 258 ? ? ? 
PRD_001102 H50  H50  H 0 0 N N N 19.508 -29.850 22.002 -5.787  11.934  5.051   GLN 7  HE22 polymer 1 1 259 ? ? ? 
PRD_001102 H51  H51  H 0 1 N N N 23.313 -34.923 19.345 -6.748  5.790   5.560   LEU 8  H    polymer 1 1 260 ? ? ? 
PRD_001102 H52  H52  H 0 1 N N N 25.913 -35.103 20.441 -6.298  2.874   5.222   LEU 8  HA   polymer 1 1 261 ? ? ? 
PRD_001102 H53  H53  H 0 1 N N N 24.025 -36.828 19.654 -7.886  4.362   7.360   LEU 8  HB2  polymer 1 1 262 ? ? ? 
PRD_001102 H54  H54  H 0 1 N N N 25.075 -36.906 18.198 -7.821  2.592   7.185   LEU 8  HB3  polymer 1 1 263 ? ? ? 
PRD_001102 H55  H55  H 0 1 N N N 26.904 -37.761 19.603 -5.376  4.372   7.581   LEU 8  HG   polymer 1 1 264 ? ? ? 
PRD_001102 H56  H56  H 0 0 N N N 26.379 -38.593 21.873 -6.807  2.565   9.580   LEU 8  HD11 polymer 1 1 265 ? ? ? 
PRD_001102 H57  H57  H 0 0 N N N 26.217 -36.807 21.768 -5.360  3.555   9.889   LEU 8  HD12 polymer 1 1 266 ? ? ? 
PRD_001102 H58  H58  H 0 0 N N N 24.750 -37.843 21.768 -6.923  4.341   9.560   LEU 8  HD13 polymer 1 1 267 ? ? ? 
PRD_001102 H59  H59  H 0 0 N N N 25.880 -40.016 19.871 -4.958  2.232   6.400   LEU 8  HD21 polymer 1 1 268 ? ? ? 
PRD_001102 H60  H60  H 0 0 N N N 24.249 -39.285 19.694 -4.254  2.208   8.035   LEU 8  HD22 polymer 1 1 269 ? ? ? 
PRD_001102 H61  H61  H 0 0 N N N 25.406 -39.240 18.321 -5.779  1.349   7.710   LEU 8  HD23 polymer 1 1 270 ? ? ? 
PRD_001102 H62  H62  H 0 1 N N N 24.896 -35.029 16.999 -8.560  1.660   5.112   ARG 9  H    polymer 1 1 271 ? ? ? 
PRD_001102 H63  H63  H 0 1 N N N 27.558 -35.048 15.939 -10.987 2.319   4.493   ARG 9  HA   polymer 1 1 272 ? ? ? 
PRD_001102 H64  H64  H 0 1 N N N 24.839 -34.363 14.822 -10.311 4.453   3.477   ARG 9  HB2  polymer 1 1 273 ? ? ? 
PRD_001102 H65  H65  H 0 1 N N N 26.344 -34.247 13.847 -9.303  3.593   2.288   ARG 9  HB3  polymer 1 1 274 ? ? ? 
PRD_001102 H66  H66  H 0 1 N N N 26.746 -36.596 14.037 -11.362 2.420   1.459   ARG 9  HG2  polymer 1 1 275 ? ? ? 
PRD_001102 H67  H67  H 0 1 N N N 25.458 -36.782 15.275 -12.334 3.404   2.578   ARG 9  HG3  polymer 1 1 276 ? ? ? 
PRD_001102 H68  H68  H 0 1 N N N 24.764 -37.497 12.961 -11.511 5.468   1.478   ARG 9  HD2  polymer 1 1 277 ? ? ? 
PRD_001102 H69  H69  H 0 1 N N N 23.739 -36.202 13.667 -10.538 4.484   0.358   ARG 9  HD3  polymer 1 1 278 ? ? ? 
PRD_001102 H70  H70  H 0 1 N N N 25.968 -35.486 11.838 -13.221 3.612   0.210   ARG 9  HE   polymer 1 1 279 ? ? ? 
PRD_001102 H71  H71  H 0 0 N N N 22.122 -34.553 11.166 -11.240 6.390   -0.513  ARG 9  HH11 polymer 1 1 280 ? ? ? 
PRD_001102 H72  H72  H 0 0 N N N 22.516 -35.597 12.491 -12.176 6.930   -1.801  ARG 9  HH12 polymer 1 1 281 ? ? ? 
PRD_001102 H73  H73  H 0 0 N N N 23.770 -33.726 9.822  -14.068 5.765   -2.420  ARG 9  HH21 polymer 1 1 282 ? ? ? 
PRD_001102 H74  H74  H 0 0 N N N 25.426 -34.136 10.118 -14.511 4.376   -1.583  ARG 9  HH22 polymer 1 1 283 ? ? ? 
PRD_001102 H75  H75  H 0 1 N N N 25.217 -32.319 16.382 -11.927 0.436   3.489   CYS 10 H    polymer 1 1 284 ? ? ? 
PRD_001102 H76  H76  H 0 1 N N N 26.976 -30.450 15.077 -11.928 -1.305  1.829   CYS 10 HA   polymer 1 1 285 ? ? ? 
PRD_001102 H77  H77  H 0 1 N N N 24.708 -30.038 17.056 -8.917  -0.820  1.774   CYS 10 HB2  polymer 1 1 286 ? ? ? 
PRD_001102 H78  H78  H 0 1 N N N 25.554 -28.721 16.173 -9.838  -1.890  0.693   CYS 10 HB3  polymer 1 1 287 ? ? ? 
PRD_001102 H79  H79  H 0 1 N N N 26.747 -31.604 18.427 -9.737  -3.363  1.987   LYS 11 H    polymer 1 1 288 ? ? ? 
PRD_001102 H80  H80  H 0 1 N N N 28.130 -29.367 19.587 -8.970  -3.861  4.658   LYS 11 HA   polymer 1 1 289 ? ? ? 
PRD_001102 H81  H81  H 0 1 N N N 26.772 -30.906 20.922 -10.582 -5.660  5.232   LYS 11 HB2  polymer 1 1 290 ? ? ? 
PRD_001102 H82  H82  H 0 1 N N N 27.934 -32.233 20.585 -11.410 -4.096  5.038   LYS 11 HB3  polymer 1 1 291 ? ? ? 
PRD_001102 H83  H83  H 0 1 N N N 28.132 -31.168 22.860 -11.957 -4.736  2.671   LYS 11 HG2  polymer 1 1 292 ? ? ? 
PRD_001102 H84  H84  H 0 1 N N N 29.641 -31.196 21.886 -11.237 -6.335  2.973   LYS 11 HG3  polymer 1 1 293 ? ? ? 
PRD_001102 H85  H85  H 0 1 N N N 29.493 -29.066 23.002 -12.858 -6.719  4.809   LYS 11 HD2  polymer 1 1 294 ? ? ? 
PRD_001102 H86  H86  H 0 1 N N N 29.207 -28.809 21.247 -13.578 -5.119  4.507   LYS 11 HD3  polymer 1 1 295 ? ? ? 
PRD_001102 H87  H87  H 0 1 N N N 26.791 -28.664 21.646 -14.160 -5.817  2.200   LYS 11 HE2  polymer 1 1 296 ? ? ? 
PRD_001102 H88  H88  H 0 1 N N N 27.050 -28.971 23.397 -13.440 -7.416  2.502   LYS 11 HE3  polymer 1 1 297 ? ? ? 
PRD_001102 H89  H89  H 0 1 N N N 26.846 -26.627 22.917 -15.801 -7.426  2.835   LYS 11 HZ1  polymer 1 1 298 ? ? ? 
PRD_001102 H90  H90  H 0 1 N N N 28.346 -26.949 23.477 -15.024 -7.725  4.257   LYS 11 HZ2  polymer 1 1 299 ? ? ? 
PRD_001102 H91  H91  H 0 1 N N N 28.110 -26.669 21.885 -15.691 -6.244  3.978   LYS 11 HZ3  polymer 1 1 300 ? ? ? 
PRD_001102 H92  H92  H 0 1 N N N 29.225 -32.342 18.024 -8.428  -6.457  4.831   SER 12 H    polymer 1 1 301 ? ? ? 
PRD_001102 H93  H93  H 0 1 N N N 32.023 -31.936 18.662 -8.358  -8.215  2.780   SER 12 HA   polymer 1 1 302 ? ? ? 
PRD_001102 H94  H94  H 0 1 N N N 32.456 -33.727 17.176 -7.570  -6.555  1.211   SER 12 HB2  polymer 1 1 303 ? ? ? 
PRD_001102 H95  H95  H 0 1 N N N 30.884 -34.115 17.953 -6.268  -6.049  2.313   SER 12 HB3  polymer 1 1 304 ? ? ? 
PRD_001102 H96  H96  H 0 1 N N N 29.896 -33.174 16.034 -5.485  -7.577  0.653   SER 12 HG   polymer 1 1 305 ? ? ? 
PRD_001102 H97  H97  H 0 1 N N N 30.182 -29.853 17.039 -5.882  -9.352  2.635   LEU 13 H    polymer 1 1 306 ? ? ? 
PRD_001102 H98  H98  H 0 1 N N N 32.471 -29.013 15.282 -4.585  -9.156  5.258   LEU 13 HA   polymer 1 1 307 ? ? ? 
PRD_001102 H99  H99  H 0 1 N N N 30.003 -29.700 14.359 -4.790  -11.669 5.548   LEU 13 HB2  polymer 1 1 308 ? ? ? 
PRD_001102 H100 H100 H 0 1 N N N 29.719 -27.974 14.767 -6.322  -10.783 5.734   LEU 13 HB3  polymer 1 1 309 ? ? ? 
PRD_001102 H101 H101 H 0 1 N N N 31.667 -29.122 12.752 -6.848  -11.279 3.330   LEU 13 HG   polymer 1 1 310 ? ? ? 
PRD_001102 H102 H102 H 0 0 N N N 30.298 -27.828 11.126 -4.274  -12.893 3.571   LEU 13 HD11 polymer 1 1 311 ? ? ? 
PRD_001102 H103 H103 H 0 0 N N N 29.338 -29.074 11.993 -5.464  -13.123 2.267   LEU 13 HD12 polymer 1 1 312 ? ? ? 
PRD_001102 H104 H104 H 0 0 N N N 29.194 -27.345 12.458 -4.615  -11.567 2.433   LEU 13 HD13 polymer 1 1 313 ? ? ? 
PRD_001102 H105 H105 H 0 0 N N N 32.264 -26.786 12.186 -7.703  -12.731 5.149   LEU 13 HD21 polymer 1 1 314 ? ? ? 
PRD_001102 H106 H106 H 0 0 N N N 31.295 -26.206 13.583 -7.351  -13.681 3.686   LEU 13 HD22 polymer 1 1 315 ? ? ? 
PRD_001102 H107 H107 H 0 0 N N N 32.751 -27.222 13.859 -6.222  -13.713 5.061   LEU 13 HD23 polymer 1 1 316 ? ? ? 
PRD_001102 H108 H108 H 0 1 N N N 30.882 -28.570 18.116 -2.947  -11.539 4.973   GLY 14 H    polymer 1 1 317 ? ? ? 
PRD_001102 H109 H109 H 0 1 N N N 31.055 -26.870 19.668 -1.941  -11.951 2.389   GLY 14 HA2  polymer 1 1 318 ? ? ? 
PRD_001102 H110 H110 H 0 1 N N N 31.867 -25.861 18.424 -1.063  -10.567 3.077   GLY 14 HA3  polymer 1 1 319 ? ? ? 
PRD_001102 H111 H111 H 0 1 N N N 28.767 -27.394 17.986 1.109   -13.210 4.220   LEU 15 H    polymer 1 1 320 ? ? ? 
PRD_001102 H112 H112 H 0 1 N N N 27.386 -24.753 18.203 0.609   -12.207 1.663   LEU 15 HA   polymer 1 1 321 ? ? ? 
PRD_001102 H113 H113 H 0 1 N N N 27.034 -26.782 15.946 0.628   -9.924  1.796   LEU 15 HB2  polymer 1 1 322 ? ? ? 
PRD_001102 H114 H114 H 0 1 N N N 26.307 -25.145 16.079 0.043   -10.219 3.451   LEU 15 HB3  polymer 1 1 323 ? ? ? 
PRD_001102 H115 H115 H 0 1 N N N 29.289 -25.694 15.807 2.957   -9.860  2.618   LEU 15 HG   polymer 1 1 324 ? ? ? 
PRD_001102 H116 H116 H 0 0 N N N 29.060 -24.946 13.462 1.068   -8.097  4.243   LEU 15 HD11 polymer 1 1 325 ? ? ? 
PRD_001102 H117 H117 H 0 0 N N N 28.143 -26.456 13.787 2.791   -7.769  3.940   LEU 15 HD12 polymer 1 1 326 ? ? ? 
PRD_001102 H118 H118 H 0 0 N N N 27.276 -24.887 13.663 1.633   -7.763  2.589   LEU 15 HD13 polymer 1 1 327 ? ? ? 
PRD_001102 H119 H119 H 0 0 N N N 29.421 -23.292 15.219 2.763   -11.425 4.487   LEU 15 HD21 polymer 1 1 328 ? ? ? 
PRD_001102 H120 H120 H 0 0 N N N 27.660 -23.126 15.536 3.341   -9.858  5.103   LEU 15 HD22 polymer 1 1 329 ? ? ? 
PRD_001102 H121 H121 H 0 0 N N N 28.779 -23.551 16.876 1.640   -10.331 5.329   LEU 15 HD23 polymer 1 1 330 ? ? ? 
PRD_001102 H122 H122 H 0 1 N N N 25.163 -25.017 18.803 2.956   -10.500 1.344   LEU 16 H    polymer 1 1 331 ? ? ? 
PRD_001102 H123 H123 H 0 1 N N N 24.453 -27.625 19.960 5.143   -12.145 2.454   LEU 16 HA   polymer 1 1 332 ? ? ? 
PRD_001102 H124 H124 H 0 1 N N N 22.859 -25.061 19.595 4.667   -11.638 -0.519  LEU 16 HB2  polymer 1 1 333 ? ? ? 
PRD_001102 H125 H125 H 0 1 N N N 22.284 -26.534 20.448 6.160   -12.326 0.164   LEU 16 HB3  polymer 1 1 334 ? ? ? 
PRD_001102 H126 H126 H 0 1 N N N 24.401 -24.541 21.292 3.377   -13.521 0.532   LEU 16 HG   polymer 1 1 335 ? ? ? 
PRD_001102 H127 H127 H 0 0 N N N 22.966 -24.440 23.315 5.679   -14.361 -1.287  LEU 16 HD11 polymer 1 1 336 ? ? ? 
PRD_001102 H128 H128 H 0 0 N N N 22.069 -24.028 21.814 4.158   -15.257 -1.057  LEU 16 HD12 polymer 1 1 337 ? ? ? 
PRD_001102 H129 H129 H 0 0 N N N 21.859 -25.643 22.571 4.138   -13.651 -1.824  LEU 16 HD13 polymer 1 1 338 ? ? ? 
PRD_001102 H130 H130 H 0 0 N N N 24.893 -25.977 23.243 4.985   -14.015 2.354   LEU 16 HD21 polymer 1 1 339 ? ? ? 
PRD_001102 H131 H131 H 0 0 N N N 23.865 -27.275 22.547 4.653   -15.469 1.383   LEU 16 HD22 polymer 1 1 340 ? ? ? 
PRD_001102 H132 H132 H 0 0 N N N 25.367 -26.768 21.702 6.174   -14.574 1.153   LEU 16 HD23 polymer 1 1 341 ? ? ? 
PRD_001102 H133 H133 H 0 1 N N N 22.651 -28.886 19.235 7.141   -10.782 0.602   GLY 17 H    polymer 1 1 342 ? ? ? 
PRD_001102 H134 H134 H 0 1 N N N 21.989 -28.426 16.352 6.596   -7.959  0.904   GLY 17 HA2  polymer 1 1 343 ? ? ? 
PRD_001102 H135 H135 H 0 1 N N N 21.789 -29.977 17.236 7.740   -8.561  2.119   GLY 17 HA3  polymer 1 1 344 ? ? ? 
PRD_001102 H136 H136 H 0 1 N N N 19.791 -28.357 15.698 8.734   -6.651  0.578   ARG 18 H    polymer 1 1 345 ? ? ? 
PRD_001102 H137 H137 H 0 1 N N N 17.717 -28.814 17.741 11.052  -7.529  -0.599  ARG 18 HA   polymer 1 1 346 ? ? ? 
PRD_001102 H138 H138 H 0 1 N N N 16.570 -26.758 17.380 10.538  -7.516  -3.039  ARG 18 HB2  polymer 1 1 347 ? ? ? 
PRD_001102 H139 H139 H 0 1 N N N 18.267 -26.345 17.802 9.671   -8.824  -2.198  ARG 18 HB3  polymer 1 1 348 ? ? ? 
PRD_001102 H140 H140 H 0 1 N N N 18.721 -26.037 15.343 7.628   -7.475  -2.123  ARG 18 HG2  polymer 1 1 349 ? ? ? 
PRD_001102 H141 H141 H 0 1 N N N 16.962 -26.253 15.050 8.483   -6.088  -2.839  ARG 18 HG3  polymer 1 1 350 ? ? ? 
PRD_001102 H142 H142 H 0 1 N N N 16.446 -24.346 16.477 8.922   -7.415  -4.887  ARG 18 HD2  polymer 1 1 351 ? ? ? 
PRD_001102 H143 H143 H 0 1 N N N 18.178 -24.169 16.918 8.067   -8.802  -4.171  ARG 18 HD3  polymer 1 1 352 ? ? ? 
PRD_001102 H144 H144 H 0 1 N N N 17.610 -23.970 14.060 6.342   -6.566  -4.112  ARG 18 HE   polymer 1 1 353 ? ? ? 
PRD_001102 H145 H145 H 0 0 N N N 18.286 -20.712 16.315 7.915   -8.704  -6.375  ARG 18 HH11 polymer 1 1 354 ? ? ? 
PRD_001102 H146 H146 H 0 0 N N N 17.948 -22.224 17.089 6.733   -8.588  -7.563  ARG 18 HH12 polymer 1 1 355 ? ? ? 
PRD_001102 H147 H147 H 0 0 N N N 18.334 -20.567 14.041 4.706   -6.416  -5.776  ARG 18 HH21 polymer 1 1 356 ? ? ? 
PRD_001102 H148 H148 H 0 0 N N N 18.034 -21.967 13.068 4.876   -7.264  -7.216  ARG 18 HH22 polymer 1 1 357 ? ? ? 
PRD_001102 H149 H149 H 0 1 N N N 15.653 -29.188 16.703 11.920  -5.494  -2.230  CYS 19 H    polymer 1 1 358 ? ? ? 
PRD_001102 H150 H150 H 0 1 N N N 15.898 -30.406 14.074 10.170  -3.201  -1.512  CYS 19 HA   polymer 1 1 359 ? ? ? 
PRD_001102 H151 H151 H 0 1 N N N 13.445 -29.776 15.756 12.902  -3.703  -0.639  CYS 19 HB2  polymer 1 1 360 ? ? ? 
PRD_001102 H152 H152 H 0 1 N N N 13.447 -30.735 14.237 12.813  -2.195  -1.583  CYS 19 HB3  polymer 1 1 361 ? ? ? 
PRD_001102 H153 H153 H 0 1 N N N 15.330 -29.766 12.175 9.951   -1.596  -3.132  ALA 20 H    polymer 1 1 362 ? ? ? 
PRD_001102 H154 H154 H 0 1 N N N 13.746 -27.247 11.796 11.335  -0.711  -5.172  ALA 20 HA   polymer 1 1 363 ? ? ? 
PRD_001102 H155 H155 H 0 1 N N N 14.863 -27.065 9.614  10.727  -3.635  -5.745  ALA 20 HB1  polymer 1 1 364 ? ? ? 
PRD_001102 H156 H156 H 0 1 N N N 16.081 -27.059 10.935 11.034  -2.466  -7.051  ALA 20 HB2  polymer 1 1 365 ? ? ? 
PRD_001102 H157 H157 H 0 1 N N N 15.817 -28.546 9.963  12.294  -2.795  -5.837  ALA 20 HB3  polymer 1 1 366 ? ? ? 
PRD_001102 H158 H158 H 0 1 N N N 10.894 -30.168 9.771  7.213   -0.905  -7.344  DPR 21 HA   polymer 1 1 367 ? ? ? 
PRD_001102 H159 H159 H 0 1 N N N 9.157  -29.280 11.093 7.923   -0.529  -9.496  DPR 21 HB2  polymer 1 1 368 ? ? ? 
PRD_001102 H160 H160 H 0 1 N N N 9.346  -30.851 11.943 7.723   1.209   -9.121  DPR 21 HB3  polymer 1 1 369 ? ? ? 
PRD_001102 H161 H161 H 0 1 N N N 9.584  -28.552 13.360 10.184  -0.208  -9.627  DPR 21 HG2  polymer 1 1 370 ? ? ? 
PRD_001102 H162 H162 H 0 1 N N N 10.749 -29.885 13.664 9.992   1.503   -9.152  DPR 21 HG3  polymer 1 1 371 ? ? ? 
PRD_001102 H163 H163 H 0 1 N N N 12.277 -28.126 13.105 10.628  1.052   -7.004  DPR 21 HD2  polymer 1 1 372 ? ? ? 
PRD_001102 H164 H164 H 0 1 N N N 11.121 -27.356 11.966 11.093  -0.577  -7.562  DPR 21 HD3  polymer 1 1 373 ? ? ? 
PRD_001102 H165 H165 H 0 1 N N N 11.754 -32.086 9.279  5.540   1.017   -7.639  THR 22 H    polymer 1 1 374 ? ? ? 
PRD_001102 H166 H166 H 0 1 N N N 12.181 -34.063 11.464 5.839   2.826   -5.369  THR 22 HA   polymer 1 1 375 ? ? ? 
PRD_001102 H167 H167 H 0 1 N N N 12.198 -35.745 9.668  5.526   4.858   -6.697  THR 22 HB   polymer 1 1 376 ? ? ? 
PRD_001102 H168 H168 H 0 1 N N N 11.850 -34.940 7.498  4.347   3.847   -8.511  THR 22 HG1  polymer 1 1 377 ? ? ? 
PRD_001102 H169 H169 H 0 0 N N N 9.907  -35.468 8.797  7.769   3.117   -7.815  THR 22 HG21 polymer 1 1 378 ? ? ? 
PRD_001102 H170 H170 H 0 0 N N N 10.000 -35.034 10.538 7.701   4.894   -7.888  THR 22 HG22 polymer 1 1 379 ? ? ? 
PRD_001102 H171 H171 H 0 0 N N N 9.925  -33.741 9.293  7.847   4.072   -6.315  THR 22 HG23 polymer 1 1 380 ? ? ? 
PRD_001102 H172 H172 H 0 1 N N N 14.036 -31.836 9.896  3.627   4.418   -5.558  U3X 23 H    polymer 1 1 381 ? ? ? 
PRD_001102 H173 H173 H 0 1 N N N 14.277 -31.116 4.403  -0.565  4.762   -10.616 U3X 23 H01  polymer 1 1 382 ? ? ? 
PRD_001102 H174 H174 H 0 1 N N N 15.008 -30.340 6.637  1.317   4.277   -9.105  U3X 23 H02  polymer 1 1 383 ? ? ? 
PRD_001102 H175 H175 H 0 1 N N N 16.490 -34.236 7.529  -0.981  1.227   -7.206  U3X 23 H03  polymer 1 1 384 ? ? ? 
PRD_001102 H176 H176 H 0 1 N N N 15.752 -35.026 5.301  -2.868  1.702   -8.713  U3X 23 H04  polymer 1 1 385 ? ? ? 
PRD_001102 H177 H177 H 0 1 N N N 13.795 -34.238 3.492  -3.112  4.455   -10.859 U3X 23 H05  polymer 1 1 386 ? ? ? 
PRD_001102 H178 H178 H 0 1 N N N 14.493 -31.627 2.699  -3.250  2.030   -12.029 U3X 23 H07  polymer 1 1 387 ? ? ? 
PRD_001102 H179 H179 H 0 1 N N N 13.016 -32.598 2.378  -3.816  1.662   -10.382 U3X 23 H06  polymer 1 1 388 ? ? ? 
PRD_001102 H180 H180 H 0 1 N N N 15.493 -32.252 0.807  -5.555  3.458   -10.630 U3X 23 H08  polymer 1 1 389 ? ? ? 
PRD_001102 H181 H181 H 0 1 N N N 13.289 -31.267 0.334  -5.567  1.310   -12.799 U3X 23 H09  polymer 1 1 390 ? ? ? 
PRD_001102 H182 H182 H 0 1 N N N 12.621 -32.920 0.117  -6.089  1.085   -11.112 U3X 23 H10  polymer 1 1 391 ? ? ? 
PRD_001102 H183 H183 H 0 1 N N N 14.893 -31.658 -1.462 -8.031  1.494   -12.598 U3X 23 H11  polymer 1 1 392 ? ? ? 
PRD_001102 H184 H184 H 0 1 N N N 13.212 -31.930 -2.034 -7.836  2.817   -11.422 U3X 23 H12  polymer 1 1 393 ? ? ? 
PRD_001102 H185 H185 H 0 1 N N N 13.469 -34.300 -1.821 -6.841  2.839   -14.308 U3X 23 H14  polymer 1 1 394 ? ? ? 
PRD_001102 H186 H186 H 0 1 N N N 14.808 -33.633 -2.815 -8.271  3.704   -13.696 U3X 23 H13  polymer 1 1 395 ? ? ? 
PRD_001102 H187 H187 H 0 1 N N N 15.519 -35.357 -1.189 -6.307  5.213   -13.826 U3X 23 H16  polymer 1 1 396 ? ? ? 
PRD_001102 H188 H188 H 0 1 N N N 16.322 -33.765 -0.965 -6.830  4.988   -12.139 U3X 23 H15  polymer 1 1 397 ? ? ? 
PRD_001102 H189 H189 H 0 1 N N N 13.989 -34.886 0.636  -4.365  4.803   -12.340 U3X 23 H17  polymer 1 1 398 ? ? ? 
PRD_001102 H190 H190 H 0 1 N N N 15.684 -34.674 1.192  -4.560  3.481   -13.516 U3X 23 H18  polymer 1 1 399 ? ? ? 
PRD_001102 H191 H191 H 0 1 N N N 17.339 -31.513 8.522  1.152   1.638   -6.446  U3X 23 H20  polymer 1 1 400 ? ? ? 
PRD_001102 H192 H192 H 0 1 N N N 15.731 -30.750 8.767  2.297   2.109   -7.726  U3X 23 H19  polymer 1 1 401 ? ? ? 
PRD_001102 H193 H193 H 0 1 N N N 16.383 -33.620 9.498  1.575   4.570   -6.963  U3X 23 HA   polymer 1 1 402 ? ? ? 
PRD_001102 H194 H194 H 0 1 N N N 18.377 -33.217 10.455 -0.666  4.546   -5.953  CYS 24 H    polymer 1 1 403 ? ? ? 
PRD_001102 H195 H195 H 0 1 N N N 18.466 -31.724 12.981 -0.991  3.256   -3.391  CYS 24 HA   polymer 1 1 404 ? ? ? 
PRD_001102 H196 H196 H 0 1 N N N 19.699 -33.817 12.833 0.370   5.243   -2.750  CYS 24 HB2  polymer 1 1 405 ? ? ? 
PRD_001102 H197 H197 H 0 1 N N N 20.566 -33.251 11.365 -0.863  6.297   -3.480  CYS 24 HB3  polymer 1 1 406 ? ? ? 
PRD_001102 H198 H198 H 0 1 N N N 19.108 -29.679 13.190 -3.217  2.739   -3.335  ALA 25 H    polymer 1 1 407 ? ? ? 
PRD_001102 H199 H199 H 0 1 N N N 20.793 -28.440 11.049 -5.303  4.535   -3.668  ALA 25 HA   polymer 1 1 408 ? ? ? 
PRD_001102 H200 H200 H 0 1 N N N 19.649 -26.322 11.485 -4.249  3.382   -6.248  ALA 25 HB1  polymer 1 1 409 ? ? ? 
PRD_001102 H201 H201 H 0 1 N N N 18.512 -27.588 10.910 -6.006  3.595   -6.062  ALA 25 HB2  polymer 1 1 410 ? ? ? 
PRD_001102 H202 H202 H 0 1 N N N 18.562 -27.150 12.651 -4.920  4.998   -5.922  ALA 25 HB3  polymer 1 1 411 ? ? ? 
PRD_001102 H203 H203 H 0 1 N N N 22.687 -27.781 11.792 -7.486  3.285   -4.001  CYS 26 H    polymer 1 1 412 ? ? ? 
PRD_001102 H204 H204 H 0 1 N N N 23.214 -27.477 14.669 -7.055  0.426   -3.307  CYS 26 HA   polymer 1 1 413 ? ? ? 
PRD_001102 H205 H205 H 0 1 N N N 24.917 -26.955 12.192 -7.883  1.911   -1.395  CYS 26 HB2  polymer 1 1 414 ? ? ? 
PRD_001102 H206 H206 H 0 1 N N N 25.500 -26.885 13.889 -9.370  2.165   -2.341  CYS 26 HB3  polymer 1 1 415 ? ? ? 
PRD_001102 H207 H207 H 0 1 N N N 23.921 -25.486 15.677 -8.935  -1.023  -4.035  VAL 27 H    polymer 1 1 416 ? ? ? 
PRD_001102 H208 H208 H 0 1 N N N 23.140 -23.057 14.107 -10.767 0.183   -5.963  VAL 27 HA   polymer 1 1 417 ? ? ? 
PRD_001102 H209 H209 H 0 1 N N N 22.319 -23.653 16.966 -8.642  -0.226  -7.253  VAL 27 HB   polymer 1 1 418 ? ? ? 
PRD_001102 H210 H210 H 0 0 N N N 21.516 -21.310 16.970 -9.242  -3.132  -6.539  VAL 27 HG11 polymer 1 1 419 ? ? ? 
PRD_001102 H211 H211 H 0 0 N N N 23.297 -21.358 16.742 -7.985  -2.580  -7.672  VAL 27 HG12 polymer 1 1 420 ? ? ? 
PRD_001102 H212 H212 H 0 0 N N N 22.219 -21.055 15.337 -7.861  -2.181  -5.941  VAL 27 HG13 polymer 1 1 421 ? ? ? 
PRD_001102 H213 H213 H 0 0 N N N 20.119 -23.141 15.947 -9.735  -1.298  -9.117  VAL 27 HG21 polymer 1 1 422 ? ? ? 
PRD_001102 H214 H214 H 0 0 N N N 20.925 -22.850 14.368 -10.861 -2.159  -8.039  VAL 27 HG22 polymer 1 1 423 ? ? ? 
PRD_001102 H215 H215 H 0 0 N N N 20.936 -24.494 15.092 -10.991 -0.395  -8.236  VAL 27 HG23 polymer 1 1 424 ? ? ? 
PRD_001102 H216 H216 H 0 1 N N N 26.121 -21.556 15.119 -12.397 -1.561  -6.749  NH2 28 HN1  polymer 1 1 425 ? ? ? 
PRD_001102 H217 H217 H 0 1 N N N 24.808 -21.642 13.993 -12.747 -2.771  -5.637  NH2 28 HN2  polymer 1 1 426 ? ? ? 
# 
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_001102 C1   C2   SING N N 1   
PRD_001102 C1   C3   SING N N 2   
PRD_001102 C1   H1   SING N N 3   
PRD_001102 C1   H2   SING N N 4   
PRD_001102 C2   O1   DOUB N N 5   
PRD_001102 C3   S1   SING N N 6   
PRD_001102 C3   H3   SING N N 7   
PRD_001102 C3   H4   SING N N 8   
PRD_001102 N1   C4   SING N N 9   
PRD_001102 N1   H5   SING N N 10  
PRD_001102 C4   C5   SING N N 11  
PRD_001102 C4   C6   SING N N 12  
PRD_001102 C4   H6   SING N N 13  
PRD_001102 C5   O2   DOUB N N 14  
PRD_001102 C6   C7   SING N N 15  
PRD_001102 C6   H7   SING N N 16  
PRD_001102 C6   H8   SING N N 17  
PRD_001102 C7   O3   DOUB N N 18  
PRD_001102 C7   N2   SING N N 19  
PRD_001102 N2   H9   SING N N 20  
PRD_001102 N2   H10  SING N N 21  
PRD_001102 N3   C8   SING N N 22  
PRD_001102 N3   H11  SING N N 23  
PRD_001102 C8   C9   SING N N 24  
PRD_001102 C8   C10  SING N N 25  
PRD_001102 C8   H12  SING N N 26  
PRD_001102 C9   O4   DOUB N N 27  
PRD_001102 C10  C11  SING N N 28  
PRD_001102 C10  H13  SING N N 29  
PRD_001102 C10  H14  SING N N 30  
PRD_001102 C11  C12  SING N N 31  
PRD_001102 C11  C13  SING N N 32  
PRD_001102 C11  H15  SING N N 33  
PRD_001102 C12  H16  SING N N 34  
PRD_001102 C12  H17  SING N N 35  
PRD_001102 C12  H18  SING N N 36  
PRD_001102 C13  H19  SING N N 37  
PRD_001102 C13  H20  SING N N 38  
PRD_001102 C13  H21  SING N N 39  
PRD_001102 N4   C14  SING N N 40  
PRD_001102 N4   H22  SING N N 41  
PRD_001102 C14  C15  SING N N 42  
PRD_001102 C14  C16  SING N N 43  
PRD_001102 C14  H23  SING N N 44  
PRD_001102 C15  O5   DOUB N N 45  
PRD_001102 C16  C17  SING N N 46  
PRD_001102 C16  H24  SING N N 47  
PRD_001102 C16  H25  SING N N 48  
PRD_001102 C17  N5   SING Y N 49  
PRD_001102 C17  C18  DOUB Y N 50  
PRD_001102 N5   C19  DOUB Y N 51  
PRD_001102 N5   H26  SING N N 52  
PRD_001102 C18  N6   SING Y N 53  
PRD_001102 C18  H27  SING N N 54  
PRD_001102 C19  N6   SING Y N 55  
PRD_001102 C19  H28  SING N N 56  
PRD_001102 N6   H29  SING N N 57  
PRD_001102 N7   C20  SING N N 58  
PRD_001102 N7   H30  SING N N 59  
PRD_001102 C20  C21  SING N N 60  
PRD_001102 C20  C22  SING N N 61  
PRD_001102 C20  H31  SING N N 62  
PRD_001102 C21  O6   DOUB N N 63  
PRD_001102 C22  C23  SING N N 64  
PRD_001102 C22  H32  SING N N 65  
PRD_001102 C22  H33  SING N N 66  
PRD_001102 C23  C24  DOUB Y N 67  
PRD_001102 C23  C25  SING Y N 68  
PRD_001102 C24  C26  SING Y N 69  
PRD_001102 C24  H34  SING N N 70  
PRD_001102 C25  C27  DOUB Y N 71  
PRD_001102 C25  H35  SING N N 72  
PRD_001102 C26  C28  DOUB Y N 73  
PRD_001102 C26  H36  SING N N 74  
PRD_001102 C27  C28  SING Y N 75  
PRD_001102 C27  H37  SING N N 76  
PRD_001102 C28  H38  SING N N 77  
PRD_001102 N8   C29  SING N N 78  
PRD_001102 N8   H39  SING N N 79  
PRD_001102 C29  C30  SING N N 80  
PRD_001102 C29  C31  SING N N 81  
PRD_001102 C29  H40  SING N N 82  
PRD_001102 C30  O7   DOUB N N 83  
PRD_001102 C31  S2   SING N N 84  
PRD_001102 C31  H41  SING N N 85  
PRD_001102 C31  H42  SING N N 86  
PRD_001102 N9   C32  SING N N 87  
PRD_001102 N9   H43  SING N N 88  
PRD_001102 C32  C33  SING N N 89  
PRD_001102 C32  C34  SING N N 90  
PRD_001102 C32  H44  SING N N 91  
PRD_001102 C33  O8   DOUB N N 92  
PRD_001102 C34  C35  SING N N 93  
PRD_001102 C34  H45  SING N N 94  
PRD_001102 C34  H46  SING N N 95  
PRD_001102 C35  C36  SING N N 96  
PRD_001102 C35  H47  SING N N 97  
PRD_001102 C35  H48  SING N N 98  
PRD_001102 C36  O9   DOUB N N 99  
PRD_001102 C36  N10  SING N N 100 
PRD_001102 N10  H49  SING N N 101 
PRD_001102 N10  H50  SING N N 102 
PRD_001102 N11  C37  SING N N 103 
PRD_001102 N11  H51  SING N N 104 
PRD_001102 C37  C38  SING N N 105 
PRD_001102 C37  C39  SING N N 106 
PRD_001102 C37  H52  SING N N 107 
PRD_001102 C38  O10  DOUB N N 108 
PRD_001102 C39  C40  SING N N 109 
PRD_001102 C39  H53  SING N N 110 
PRD_001102 C39  H54  SING N N 111 
PRD_001102 C40  C41  SING N N 112 
PRD_001102 C40  C42  SING N N 113 
PRD_001102 C40  H55  SING N N 114 
PRD_001102 C41  H56  SING N N 115 
PRD_001102 C41  H57  SING N N 116 
PRD_001102 C41  H58  SING N N 117 
PRD_001102 C42  H59  SING N N 118 
PRD_001102 C42  H60  SING N N 119 
PRD_001102 C42  H61  SING N N 120 
PRD_001102 N12  C43  SING N N 121 
PRD_001102 N12  H62  SING N N 122 
PRD_001102 C43  C44  SING N N 123 
PRD_001102 C43  C45  SING N N 124 
PRD_001102 C43  H63  SING N N 125 
PRD_001102 C44  O11  DOUB N N 126 
PRD_001102 C45  C46  SING N N 127 
PRD_001102 C45  H64  SING N N 128 
PRD_001102 C45  H65  SING N N 129 
PRD_001102 C46  C47  SING N N 130 
PRD_001102 C46  H66  SING N N 131 
PRD_001102 C46  H67  SING N N 132 
PRD_001102 C47  N13  SING N N 133 
PRD_001102 C47  H68  SING N N 134 
PRD_001102 C47  H69  SING N N 135 
PRD_001102 N13  C48  SING N N 136 
PRD_001102 N13  H70  SING N N 137 
PRD_001102 C48  N14  SING N N 138 
PRD_001102 C48  N15  DOUB N N 139 
PRD_001102 N14  H71  SING N N 140 
PRD_001102 N14  H72  SING N N 141 
PRD_001102 N15  H73  SING N N 142 
PRD_001102 N15  H74  SING N N 143 
PRD_001102 N16  C49  SING N N 144 
PRD_001102 N16  H75  SING N N 145 
PRD_001102 C49  C50  SING N N 146 
PRD_001102 C49  C51  SING N N 147 
PRD_001102 C49  H76  SING N N 148 
PRD_001102 C50  O12  DOUB N N 149 
PRD_001102 C51  S3   SING N N 150 
PRD_001102 C51  H77  SING N N 151 
PRD_001102 C51  H78  SING N N 152 
PRD_001102 N17  C52  SING N N 153 
PRD_001102 N17  H79  SING N N 154 
PRD_001102 C52  C53  SING N N 155 
PRD_001102 C52  C54  SING N N 156 
PRD_001102 C52  H80  SING N N 157 
PRD_001102 C53  O13  DOUB N N 158 
PRD_001102 C54  C55  SING N N 159 
PRD_001102 C54  H81  SING N N 160 
PRD_001102 C54  H82  SING N N 161 
PRD_001102 C55  C56  SING N N 162 
PRD_001102 C55  H83  SING N N 163 
PRD_001102 C55  H84  SING N N 164 
PRD_001102 C56  C57  SING N N 165 
PRD_001102 C56  H85  SING N N 166 
PRD_001102 C56  H86  SING N N 167 
PRD_001102 C57  N18  SING N N 168 
PRD_001102 C57  H87  SING N N 169 
PRD_001102 C57  H88  SING N N 170 
PRD_001102 N18  H89  SING N N 171 
PRD_001102 N18  H90  SING N N 172 
PRD_001102 N18  H91  SING N N 173 
PRD_001102 N19  C58  SING N N 174 
PRD_001102 N19  H92  SING N N 175 
PRD_001102 C58  C59  SING N N 176 
PRD_001102 C58  C60  SING N N 177 
PRD_001102 C58  H93  SING N N 178 
PRD_001102 C59  O14  DOUB N N 179 
PRD_001102 C60  O15  SING N N 180 
PRD_001102 C60  H94  SING N N 181 
PRD_001102 C60  H95  SING N N 182 
PRD_001102 O15  H96  SING N N 183 
PRD_001102 N20  C61  SING N N 184 
PRD_001102 N20  H97  SING N N 185 
PRD_001102 C61  C62  SING N N 186 
PRD_001102 C61  C63  SING N N 187 
PRD_001102 C61  H98  SING N N 188 
PRD_001102 C62  O16  DOUB N N 189 
PRD_001102 C63  C64  SING N N 190 
PRD_001102 C63  H99  SING N N 191 
PRD_001102 C63  H100 SING N N 192 
PRD_001102 C64  C65  SING N N 193 
PRD_001102 C64  C66  SING N N 194 
PRD_001102 C64  H101 SING N N 195 
PRD_001102 C65  H102 SING N N 196 
PRD_001102 C65  H103 SING N N 197 
PRD_001102 C65  H104 SING N N 198 
PRD_001102 C66  H105 SING N N 199 
PRD_001102 C66  H106 SING N N 200 
PRD_001102 C66  H107 SING N N 201 
PRD_001102 N21  C67  SING N N 202 
PRD_001102 N21  H108 SING N N 203 
PRD_001102 C67  C68  SING N N 204 
PRD_001102 C67  H109 SING N N 205 
PRD_001102 C67  H110 SING N N 206 
PRD_001102 C68  O17  DOUB N N 207 
PRD_001102 N22  C69  SING N N 208 
PRD_001102 N22  H111 SING N N 209 
PRD_001102 C69  C70  SING N N 210 
PRD_001102 C69  C71  SING N N 211 
PRD_001102 C69  H112 SING N N 212 
PRD_001102 C70  O18  DOUB N N 213 
PRD_001102 C71  C72  SING N N 214 
PRD_001102 C71  H113 SING N N 215 
PRD_001102 C71  H114 SING N N 216 
PRD_001102 C72  C73  SING N N 217 
PRD_001102 C72  C74  SING N N 218 
PRD_001102 C72  H115 SING N N 219 
PRD_001102 C73  H116 SING N N 220 
PRD_001102 C73  H117 SING N N 221 
PRD_001102 C73  H118 SING N N 222 
PRD_001102 C74  H119 SING N N 223 
PRD_001102 C74  H120 SING N N 224 
PRD_001102 C74  H121 SING N N 225 
PRD_001102 N23  C75  SING N N 226 
PRD_001102 N23  H122 SING N N 227 
PRD_001102 C75  C76  SING N N 228 
PRD_001102 C75  C77  SING N N 229 
PRD_001102 C75  H123 SING N N 230 
PRD_001102 C76  O19  DOUB N N 231 
PRD_001102 C77  C78  SING N N 232 
PRD_001102 C77  H124 SING N N 233 
PRD_001102 C77  H125 SING N N 234 
PRD_001102 C78  C79  SING N N 235 
PRD_001102 C78  C80  SING N N 236 
PRD_001102 C78  H126 SING N N 237 
PRD_001102 C79  H127 SING N N 238 
PRD_001102 C79  H128 SING N N 239 
PRD_001102 C79  H129 SING N N 240 
PRD_001102 C80  H130 SING N N 241 
PRD_001102 C80  H131 SING N N 242 
PRD_001102 C80  H132 SING N N 243 
PRD_001102 N24  C81  SING N N 244 
PRD_001102 N24  H133 SING N N 245 
PRD_001102 C81  C82  SING N N 246 
PRD_001102 C81  H134 SING N N 247 
PRD_001102 C81  H135 SING N N 248 
PRD_001102 C82  O20  DOUB N N 249 
PRD_001102 N25  C83  SING N N 250 
PRD_001102 N25  H136 SING N N 251 
PRD_001102 C83  C84  SING N N 252 
PRD_001102 C83  C85  SING N N 253 
PRD_001102 C83  H137 SING N N 254 
PRD_001102 C84  O21  DOUB N N 255 
PRD_001102 C85  C86  SING N N 256 
PRD_001102 C85  H138 SING N N 257 
PRD_001102 C85  H139 SING N N 258 
PRD_001102 C86  C87  SING N N 259 
PRD_001102 C86  H140 SING N N 260 
PRD_001102 C86  H141 SING N N 261 
PRD_001102 C87  N26  SING N N 262 
PRD_001102 C87  H142 SING N N 263 
PRD_001102 C87  H143 SING N N 264 
PRD_001102 N26  C88  SING N N 265 
PRD_001102 N26  H144 SING N N 266 
PRD_001102 C88  N27  SING N N 267 
PRD_001102 C88  N28  DOUB N N 268 
PRD_001102 N27  H145 SING N N 269 
PRD_001102 N27  H146 SING N N 270 
PRD_001102 N28  H147 SING N N 271 
PRD_001102 N28  H148 SING N N 272 
PRD_001102 N29  C89  SING N N 273 
PRD_001102 N29  H149 SING N N 274 
PRD_001102 C89  C90  SING N N 275 
PRD_001102 C89  C91  SING N N 276 
PRD_001102 C89  H150 SING N N 277 
PRD_001102 C90  O22  DOUB N N 278 
PRD_001102 C91  S4   SING N N 279 
PRD_001102 C91  H151 SING N N 280 
PRD_001102 C91  H152 SING N N 281 
PRD_001102 N30  C92  SING N N 282 
PRD_001102 N30  H153 SING N N 283 
PRD_001102 C92  C93  SING N N 284 
PRD_001102 C92  C94  SING N N 285 
PRD_001102 C92  H154 SING N N 286 
PRD_001102 C93  O23  DOUB N N 287 
PRD_001102 C94  H155 SING N N 288 
PRD_001102 C94  H156 SING N N 289 
PRD_001102 C94  H157 SING N N 290 
PRD_001102 N31  C95  SING N N 291 
PRD_001102 N31  C98  SING N N 292 
PRD_001102 C95  C96  SING N N 293 
PRD_001102 C95  C99  SING N N 294 
PRD_001102 C95  H158 SING N N 295 
PRD_001102 C96  C97  SING N N 296 
PRD_001102 C96  H159 SING N N 297 
PRD_001102 C96  H160 SING N N 298 
PRD_001102 C97  C98  SING N N 299 
PRD_001102 C97  H161 SING N N 300 
PRD_001102 C97  H162 SING N N 301 
PRD_001102 C98  H163 SING N N 302 
PRD_001102 C98  H164 SING N N 303 
PRD_001102 C99  O24  DOUB N N 304 
PRD_001102 N32  C100 SING N N 305 
PRD_001102 N32  H165 SING N N 306 
PRD_001102 C100 C101 SING N N 307 
PRD_001102 C100 C102 SING N N 308 
PRD_001102 C100 H166 SING N N 309 
PRD_001102 C101 O25  DOUB N N 310 
PRD_001102 C102 O26  SING N N 311 
PRD_001102 C102 C103 SING N N 312 
PRD_001102 C102 H167 SING N N 313 
PRD_001102 O26  H168 SING N N 314 
PRD_001102 C103 H169 SING N N 315 
PRD_001102 C103 H170 SING N N 316 
PRD_001102 C103 H171 SING N N 317 
PRD_001102 C115 C114 SING N N 318 
PRD_001102 C115 C116 SING N N 319 
PRD_001102 C114 C113 SING N N 320 
PRD_001102 C116 C117 SING N N 321 
PRD_001102 C113 C112 SING N N 322 
PRD_001102 C117 C112 SING N N 323 
PRD_001102 C112 C111 SING N N 324 
PRD_001102 C111 N34  SING N N 325 
PRD_001102 N34  C110 SING N N 326 
PRD_001102 C110 C105 DOUB Y N 327 
PRD_001102 C110 C109 SING Y N 328 
PRD_001102 C105 C106 SING Y N 329 
PRD_001102 C109 C108 DOUB Y N 330 
PRD_001102 C106 C107 DOUB Y N 331 
PRD_001102 C108 C107 SING Y N 332 
PRD_001102 C107 C118 SING N N 333 
PRD_001102 C118 C119 SING N N 334 
PRD_001102 C119 N33  SING N N 335 
PRD_001102 C119 C104 SING N N 336 
PRD_001102 C104 O27  DOUB N N 337 
PRD_001102 N33  H172 SING N N 338 
PRD_001102 C105 H173 SING N N 339 
PRD_001102 C106 H174 SING N N 340 
PRD_001102 C108 H175 SING N N 341 
PRD_001102 C109 H176 SING N N 342 
PRD_001102 N34  H177 SING N N 343 
PRD_001102 C111 H178 SING N N 344 
PRD_001102 C111 H179 SING N N 345 
PRD_001102 C112 H180 SING N N 346 
PRD_001102 C113 H181 SING N N 347 
PRD_001102 C113 H182 SING N N 348 
PRD_001102 C114 H183 SING N N 349 
PRD_001102 C114 H184 SING N N 350 
PRD_001102 C115 H185 SING N N 351 
PRD_001102 C115 H186 SING N N 352 
PRD_001102 C116 H187 SING N N 353 
PRD_001102 C116 H188 SING N N 354 
PRD_001102 C117 H189 SING N N 355 
PRD_001102 C117 H190 SING N N 356 
PRD_001102 C118 H191 SING N N 357 
PRD_001102 C118 H192 SING N N 358 
PRD_001102 C119 H193 SING N N 359 
PRD_001102 N35  C120 SING N N 360 
PRD_001102 N35  H194 SING N N 361 
PRD_001102 C120 C121 SING N N 362 
PRD_001102 C120 C122 SING N N 363 
PRD_001102 C120 H195 SING N N 364 
PRD_001102 C121 O28  DOUB N N 365 
PRD_001102 C122 S5   SING N N 366 
PRD_001102 C122 H196 SING N N 367 
PRD_001102 C122 H197 SING N N 368 
PRD_001102 N36  C123 SING N N 369 
PRD_001102 N36  H198 SING N N 370 
PRD_001102 C123 C124 SING N N 371 
PRD_001102 C123 C125 SING N N 372 
PRD_001102 C123 H199 SING N N 373 
PRD_001102 C124 O29  DOUB N N 374 
PRD_001102 C125 H200 SING N N 375 
PRD_001102 C125 H201 SING N N 376 
PRD_001102 C125 H202 SING N N 377 
PRD_001102 N37  C126 SING N N 378 
PRD_001102 N37  H203 SING N N 379 
PRD_001102 C126 C127 SING N N 380 
PRD_001102 C126 C128 SING N N 381 
PRD_001102 C126 H204 SING N N 382 
PRD_001102 C127 O30  DOUB N N 383 
PRD_001102 C128 S6   SING N N 384 
PRD_001102 C128 H205 SING N N 385 
PRD_001102 C128 H206 SING N N 386 
PRD_001102 N38  C129 SING N N 387 
PRD_001102 N38  H207 SING N N 388 
PRD_001102 C129 C130 SING N N 389 
PRD_001102 C129 C131 SING N N 390 
PRD_001102 C129 H208 SING N N 391 
PRD_001102 C130 O31  DOUB N N 392 
PRD_001102 C131 C132 SING N N 393 
PRD_001102 C131 C133 SING N N 394 
PRD_001102 C131 H209 SING N N 395 
PRD_001102 C132 H210 SING N N 396 
PRD_001102 C132 H211 SING N N 397 
PRD_001102 C132 H212 SING N N 398 
PRD_001102 C133 H213 SING N N 399 
PRD_001102 C133 H214 SING N N 400 
PRD_001102 C133 H215 SING N N 401 
PRD_001102 N39  H216 SING N N 402 
PRD_001102 N39  H217 SING N N 403 
PRD_001102 C2   N1   SING N N 404 
PRD_001102 S1   S4   SING N N 405 
PRD_001102 C5   N3   SING N N 406 
PRD_001102 C9   N4   SING N N 407 
PRD_001102 C15  N7   SING N N 408 
PRD_001102 C21  N8   SING N N 409 
PRD_001102 C30  N9   SING N N 410 
PRD_001102 S2   S5   SING N N 411 
PRD_001102 C33  N11  SING N N 412 
PRD_001102 C38  N12  SING N N 413 
PRD_001102 C44  N16  SING N N 414 
PRD_001102 C50  N17  SING N N 415 
PRD_001102 S3   S6   SING N N 416 
PRD_001102 C53  N19  SING N N 417 
PRD_001102 C59  N20  SING N N 418 
PRD_001102 C62  N21  SING N N 419 
PRD_001102 C68  N22  SING N N 420 
PRD_001102 C70  N23  SING N N 421 
PRD_001102 C76  N24  SING N N 422 
PRD_001102 C82  N25  SING N N 423 
PRD_001102 C84  N29  SING N N 424 
PRD_001102 C90  N30  SING N N 425 
PRD_001102 C93  N31  SING N N 426 
PRD_001102 C99  N32  SING N N 427 
PRD_001102 C101 N33  SING N N 428 
PRD_001102 C104 N35  SING N N 429 
PRD_001102 C121 N36  SING N N 430 
PRD_001102 C124 N37  SING N N 431 
PRD_001102 C127 N38  SING N N 432 
PRD_001102 C130 N39  SING N N 433 
# 
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_001102 InChI            InChI                1.03  
;InChI=1S/C133H213N39O31S6/c1-67(2)47-85-110(182)146-58-104(178)151-81(32-24-43-143-132(138)139)112(184)166-95-61-205-204-46-41-103(177)152-93(55-102(136)176)122(194)160-89(51-71(9)10)118(190)162-92(54-80-57-142-66-148-80)121(193)161-90(52-76-27-18-16-19-28-76)119(191)169-98-64-208-206-62-96(168-120(192)91(53-77-35-37-79(38-36-77)145-56-78-29-20-17-21-30-78)163-130(202)107(75(15)174)171-129(201)100-34-26-45-172(100)131(203)74(14)150-125(95)197)124(196)149-73(13)109(181)165-99(128(200)170-106(72(11)12)108(137)180)65-209-207-63-97(167-114(186)83(33-25-44-144-133(140)141)154-117(189)88(50-70(7)8)159-115(187)84(156-127(98)199)39-40-101(135)175)126(198)155-82(31-22-23-42-134)113(185)164-94(60-173)123(195)158-86(48-68(3)4)111(183)147-59-105(179)153-87(49-69(5)6)116(188)157-85/h16,18-19,27-28,35-38,57,66-75,78,81-100,106-107,145,173-174H,17,20-26,29-34,39-56,58-65,134H2,1-15H3,(H2,135,175)(H2,136,176)(H2,137,180)(H,142,148)(H,146,182)(H,147,183)(H,149,196)(H,150,197)(H,151,178)(H,152,177)(H,153,179)(H,154,189)(H,155,198)(H,156,199)(H,157,188)(H,158,195)(H,159,187)(H,160,194)(H,161,193)(H,162,190)(H,163,202)(H,164,185)(H,165,181)(H,166,184)(H,167,186)(H,168,192)(H,169,191)(H,170,200)(H,171,201)(H4,138,139,143)(H4,140,141,144)/p+4/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,106-,107-/m0/s1
;
PRD_001102 InChIKey         InChI                1.03  QKEPGANHDHCQHM-FUSAOVSLSA-R 
PRD_001102 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c[nH+]5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](C)C(=O)N6CCC[C@@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc7ccc(NCC8CCCCC8)cc7)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[C@@H](C(C)C)C(N)=O" 
PRD_001102 SMILES           CACTVS               3.370 "CC(C)C[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](C)NC(=O)[CH]3CSSC[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c[nH+]5)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)CCSSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CNC1=O)C(=O)N[CH](C)C(=O)N6CCC[CH]6C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc7ccc(NCC8CCCCC8)cc7)C(=O)N3)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)C(=O)N[CH](C(C)C)C(N)=O" 
PRD_001102 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]4CCCN4C(=O)[C@@H](NC3=O)C)[C@@H](C)O)Cc5ccc(cc5)NCC6CCCCC6)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)N[C@@H](C(C)C)C(=O)N" 
PRD_001102 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC3=O)C)C(C)O)Cc5ccc(cc5)NCC6CCCCC6)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)CC(C)C)CCC(=O)N)Cc7ccccc7)Cc8c[nH]c[nH+]8)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)CC(C)C)CC(C)C)CC(C)C)CO)CCCC[NH3+])C(=O)NC(C(C)C)C(=O)N" 
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