data_PRDCC_001104
# 
_chem_comp.id                                    PRD_001104 
_chem_comp.name                                  "cyclic peptide S2iL5" 
_chem_comp.formula                               "C90 H126 F3 N27 O23 S" 
_chem_comp.formula_weight                        2043.191 
_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_001104 C1   C1   C 0 1 N N N -11.408 77.344 91.657 7.358   5.950   0.899  ACY 1  C    polymer 1 1 1   ? ? ? 
PRD_001104 O1   O1   O 0 1 N N N -11.376 76.128 91.851 7.374   5.984   2.111  ACY 1  O    polymer 1 1 2   ? ? ? 
PRD_001104 C2   C2   C 0 1 N N N -12.701 78.114 91.801 8.192   4.933   0.162  ACY 1  CH3  polymer 1 1 3   ? ? ? 
PRD_001104 N1   N1   N 0 1 N N N -10.345 78.063 91.309 6.590   6.817   0.209  TYR 2  N    polymer 1 1 4   ? ? ? 
PRD_001104 C3   C3   C 0 1 N N S -9.027  77.477 91.071 5.774   7.802   0.924  TYR 2  CA   polymer 1 1 5   ? ? ? 
PRD_001104 C4   C4   C 0 1 N N N -9.006  76.440 89.943 4.658   8.275   0.028  TYR 2  C    polymer 1 1 6   ? ? ? 
PRD_001104 O2   O2   O 0 1 N N N -8.165  76.513 89.055 4.791   8.264   -1.177 TYR 2  O    polymer 1 1 7   ? ? ? 
PRD_001104 C5   C5   C 0 1 N N N -8.400  76.953 92.384 6.647   8.994   1.323  TYR 2  CB   polymer 1 1 8   ? ? ? 
PRD_001104 C6   C6   C 0 1 Y N N -8.110  75.470 92.447 7.688   8.544   2.316  TYR 2  CG   polymer 1 1 9   ? ? ? 
PRD_001104 C7   C7   C 0 1 Y N N -6.945  74.945 91.904 8.915   8.090   1.870  TYR 2  CD1  polymer 1 1 10  ? ? ? 
PRD_001104 C8   C8   C 0 1 Y N N -8.989  74.598 93.077 7.416   8.591   3.671  TYR 2  CD2  polymer 1 1 11  ? ? ? 
PRD_001104 C9   C9   C 0 1 Y N N -6.673  73.582 91.967 9.872   7.676   2.777  TYR 2  CE1  polymer 1 1 12  ? ? ? 
PRD_001104 C10  C10  C 0 1 Y N N -8.727  73.240 93.148 8.369   8.179   4.582  TYR 2  CE2  polymer 1 1 13  ? ? ? 
PRD_001104 C11  C11  C 0 1 Y N N -7.569  72.737 92.593 9.599   7.718   4.137  TYR 2  CZ   polymer 1 1 14  ? ? ? 
PRD_001104 O3   O3   O 0 1 N N N -7.306  71.388 92.663 10.538  7.311   5.032  TYR 2  OH   polymer 1 1 15  ? ? ? 
PRD_001104 N2   N2   N 0 1 N N N -9.941  75.496 89.973 3.499   8.714   0.590  HIS 3  N    polymer 1 1 16  ? ? ? 
PRD_001104 C12  C12  C 0 1 N N S -10.013 74.452 88.960 2.441   9.163   -0.335 HIS 3  CA   polymer 1 1 17  ? ? ? 
PRD_001104 C13  C13  C 0 1 N N N -11.112 74.726 87.938 1.105   9.024   0.348  HIS 3  C    polymer 1 1 18  ? ? ? 
PRD_001104 O4   O4   O 0 1 N N N -11.366 73.907 87.054 1.040   8.883   1.551  HIS 3  O    polymer 1 1 19  ? ? ? 
PRD_001104 C14  C14  C 0 1 N N N -10.256 73.090 89.610 2.463   8.299   -1.598 HIS 3  CB   polymer 1 1 20  ? ? ? 
PRD_001104 C15  C15  C 0 1 Y N N -11.618 72.948 90.214 2.335   6.847   -1.215 HIS 3  CG   polymer 1 1 21  ? ? ? 
PRD_001104 N3   N3   N 1 1 Y N N -11.992 73.600 91.368 1.193   6.146   -1.154 HIS 3  ND1  polymer 1 1 22  ? ? ? 
PRD_001104 C16  C16  C 0 1 Y N N -12.698 72.233 89.818 3.348   6.025   -0.880 HIS 3  CD2  polymer 1 1 23  ? ? ? 
PRD_001104 C17  C17  C 0 1 Y N N -13.244 73.294 91.659 1.459   4.921   -0.789 HIS 3  CE1  polymer 1 1 24  ? ? ? 
PRD_001104 N4   N4   N 0 1 Y N N -13.695 72.465 90.735 2.793   4.804   -0.608 HIS 3  NE2  polymer 1 1 25  ? ? ? 
PRD_001104 N5   N5   N 0 1 N N N -11.763 75.878 88.060 -0.030  9.060   -0.406 THR 4  N    polymer 1 1 26  ? ? ? 
PRD_001104 C18  C18  C 0 1 N N S -12.928 76.188 87.235 -1.305  8.916   0.327  THR 4  CA   polymer 1 1 27  ? ? ? 
PRD_001104 C19  C19  C 0 1 N N N -12.669 77.262 86.183 -2.339  8.342   -0.607 THR 4  C    polymer 1 1 28  ? ? ? 
PRD_001104 O5   O5   O 0 1 N N N -13.532 78.103 85.934 -2.111  8.252   -1.795 THR 4  O    polymer 1 1 29  ? ? ? 
PRD_001104 C20  C20  C 0 1 N N R -14.119 76.650 88.099 -1.768  10.286  0.825  THR 4  CB   polymer 1 1 30  ? ? ? 
PRD_001104 O6   O6   O 0 1 N N N -13.780 77.871 88.769 -2.070  11.123  -0.293 THR 4  OG1  polymer 1 1 31  ? ? ? 
PRD_001104 C21  C21  C 0 1 N N N -14.481 75.586 89.131 -0.657  10.928  1.658  THR 4  CG2  polymer 1 1 32  ? ? ? 
PRD_001104 N6   N6   N 0 1 N N N -11.492 77.233 85.562 -3.531  7.925   -0.101 TYR 5  N    polymer 1 1 33  ? ? ? 
PRD_001104 C22  C22  C 0 1 N N S -11.163 78.208 84.524 -4.504  7.370   -1.061 TYR 5  CA   polymer 1 1 34  ? ? ? 
PRD_001104 C23  C23  C 0 1 N N N -12.137 78.151 83.351 -5.388  6.381   -0.344 TYR 5  C    polymer 1 1 35  ? ? ? 
PRD_001104 O7   O7   O 0 1 N N N -12.490 79.180 82.773 -5.432  6.361   0.868  TYR 5  O    polymer 1 1 36  ? ? ? 
PRD_001104 C24  C24  C 0 1 N N N -9.734  78.012 84.013 -3.759  6.662   -2.195 TYR 5  CB   polymer 1 1 37  ? ? ? 
PRD_001104 C25  C25  C 0 1 Y N N -9.440  78.811 82.761 -4.755  6.074   -3.161 TYR 5  CG   polymer 1 1 38  ? ? ? 
PRD_001104 C26  C26  C 0 1 Y N N -9.271  80.187 82.819 -5.648  6.899   -3.818 TYR 5  CD1  polymer 1 1 39  ? ? ? 
PRD_001104 C27  C27  C 0 1 Y N N -9.346  78.190 81.522 -4.769  4.711   -3.392 TYR 5  CD2  polymer 1 1 40  ? ? ? 
PRD_001104 C28  C28  C 0 1 Y N N -9.007  80.924 81.680 -6.562  6.363   -4.704 TYR 5  CE1  polymer 1 1 41  ? ? ? 
PRD_001104 C29  C29  C 0 1 Y N N -9.084  78.918 80.377 -5.681  4.170   -4.278 TYR 5  CE2  polymer 1 1 42  ? ? ? 
PRD_001104 C30  C30  C 0 1 Y N N -8.916  80.285 80.462 -6.583  4.995   -4.934 TYR 5  CZ   polymer 1 1 43  ? ? ? 
PRD_001104 O8   O8   O 0 1 N N N -8.657  81.017 79.327 -7.482  4.465   -5.805 TYR 5  OH   polymer 1 1 44  ? ? ? 
PRD_001104 N7   N7   N 0 1 N N N -12.568 76.943 83.012 -6.137  5.511   -1.079 HIS 6  N    polymer 1 1 45  ? ? ? 
PRD_001104 C31  C31  C 0 1 N N S -13.451 76.721 81.875 -6.978  4.568   -0.313 HIS 6  CA   polymer 1 1 46  ? ? ? 
PRD_001104 C32  C32  C 0 1 N N N -14.880 77.186 82.147 -7.220  3.342   -1.154 HIS 6  C    polymer 1 1 47  ? ? ? 
PRD_001104 O9   O9   O 0 1 N N N -15.717 77.204 81.245 -7.064  3.382   -2.356 HIS 6  O    polymer 1 1 48  ? ? ? 
PRD_001104 C33  C33  C 0 1 N N N -13.448 75.239 81.496 -8.316  5.231   0.024  HIS 6  CB   polymer 1 1 49  ? ? ? 
PRD_001104 C34  C34  C 0 1 Y N N -13.879 74.332 82.606 -8.080  6.396   0.951  HIS 6  CG   polymer 1 1 50  ? ? ? 
PRD_001104 N8   N8   N 1 1 Y N N -15.038 73.587 82.552 -7.938  7.679   0.585  HIS 6  ND1  polymer 1 1 51  ? ? ? 
PRD_001104 C35  C35  C 0 1 Y N N -13.310 74.052 83.803 -7.979  6.332   2.292  HIS 6  CD2  polymer 1 1 52  ? ? ? 
PRD_001104 C36  C36  C 0 1 Y N N -15.164 72.888 83.665 -7.749  8.411   1.648  HIS 6  CE1  polymer 1 1 53  ? ? ? 
PRD_001104 N9   N9   N 0 1 Y N N -14.128 73.153 84.441 -7.767  7.610   2.735  HIS 6  NE2  polymer 1 1 54  ? ? ? 
PRD_001104 N10  N10  N 0 1 N N N -15.152 77.559 83.393 -7.615  2.190   -0.549 VAL 7  N    polymer 1 1 55  ? ? ? 
PRD_001104 C37  C37  C 0 1 N N S -16.490 77.973 83.801 -7.831  1.020   -1.423 VAL 7  CA   polymer 1 1 56  ? ? ? 
PRD_001104 C38  C38  C 0 1 N N N -16.661 79.488 83.683 -7.602  -0.236  -0.621 VAL 7  C    polymer 1 1 57  ? ? ? 
PRD_001104 O10  O10  O 0 1 N N N -15.750 80.248 84.016 -7.207  -0.171  0.524  VAL 7  O    polymer 1 1 58  ? ? ? 
PRD_001104 C39  C39  C 0 1 N N N -16.784 77.522 85.248 -6.848  1.067   -2.594 VAL 7  CB   polymer 1 1 59  ? ? ? 
PRD_001104 C40  C40  C 0 1 N N N -18.190 77.918 85.667 -5.423  1.220   -2.058 VAL 7  CG1  polymer 1 1 60  ? ? ? 
PRD_001104 C41  C41  C 0 1 N N N -16.589 76.019 85.379 -6.953  -0.230  -3.400 VAL 7  CG2  polymer 1 1 61  ? ? ? 
PRD_001104 N11  N11  N 0 1 N N N -17.828 79.917 83.204 -7.846  -1.444  -1.202 FAK 8  N    polymer 1 1 62  ? ? ? 
PRD_001104 C42  C42  C 0 1 N N S -18.133 81.317 83.068 -7.629  -2.632  -0.349 FAK 8  CA   polymer 1 1 63  ? ? ? 
PRD_001104 C43  C43  C 0 1 N N N -18.162 81.978 84.408 -6.784  -3.625  -1.105 FAK 8  C    polymer 1 1 64  ? ? ? 
PRD_001104 O11  O11  O 0 1 N N N -18.893 81.562 85.298 -6.597  -3.493  -2.296 FAK 8  O    polymer 1 1 65  ? ? ? 
PRD_001104 C44  C44  C 0 1 N N N -19.454 81.482 82.394 -8.977  -3.266  -0.001 FAK 8  CB   polymer 1 1 66  ? ? ? 
PRD_001104 C45  C45  C 0 1 N N N -19.906 82.863 82.057 -9.790  -2.296  0.859  FAK 8  CG   polymer 1 1 67  ? ? ? 
PRD_001104 C46  C46  C 0 1 N N N -21.249 83.012 81.427 -11.138 -2.931  1.207  FAK 8  CD   polymer 1 1 68  ? ? ? 
PRD_001104 C47  C47  C 0 1 N N N -21.734 84.387 81.110 -11.951 -1.961  2.066  FAK 8  CE   polymer 1 1 69  ? ? ? 
PRD_001104 N12  N12  N 0 1 N N N -22.972 84.500 80.395 -13.242 -2.569  2.400  FAK 8  NZ   polymer 1 1 70  ? ? ? 
PRD_001104 C48  C48  C 0 1 N N N -23.273 85.701 79.680 -14.130 -1.892  3.155  FAK 8  CH   polymer 1 1 71  ? ? ? 
PRD_001104 O12  O12  O 0 1 N N N -22.472 86.624 79.685 -13.861 -0.780  3.558  FAK 8  OH   polymer 1 1 72  ? ? ? 
PRD_001104 C49  C49  C 0 1 N N N -24.554 85.836 78.925 -15.458 -2.517  3.499  FAK 8  CT   polymer 1 1 73  ? ? ? 
PRD_001104 F1   F1   F 0 1 N N N -24.364 86.655 77.897 -15.245 -3.703  4.209  FAK 8  FI1  polymer 1 1 74  ? ? ? 
PRD_001104 F2   F2   F 0 1 N N N -25.501 86.331 79.713 -16.201 -1.630  4.284  FAK 8  FI2  polymer 1 1 75  ? ? ? 
PRD_001104 F3   F3   F 0 1 N N N -24.947 84.652 78.475 -16.159 -2.798  2.321  FAK 8  FI3  polymer 1 1 76  ? ? ? 
PRD_001104 N13  N13  N 0 1 N N N -17.352 83.020 84.563 -6.233  -4.671  -0.432 ARG 9  N    polymer 1 1 77  ? ? ? 
PRD_001104 C50  C50  C 0 1 N N S -17.207 83.709 85.841 -5.412  -5.612  -1.219 ARG 9  CA   polymer 1 1 78  ? ? ? 
PRD_001104 C51  C51  C 0 1 N N N -17.122 85.215 85.643 -4.472  -6.333  -0.287 ARG 9  C    polymer 1 1 79  ? ? ? 
PRD_001104 O13  O13  O 0 1 N N N -17.161 85.708 84.515 -4.581  -6.209  0.914  ARG 9  O    polymer 1 1 80  ? ? ? 
PRD_001104 C52  C52  C 0 1 N N N -15.937 83.235 86.555 -4.605  -4.839  -2.264 ARG 9  CB   polymer 1 1 81  ? ? ? 
PRD_001104 C53  C53  C 0 1 N N N -15.965 81.792 87.027 -3.840  -3.704  -1.581 ARG 9  CG   polymer 1 1 82  ? ? ? 
PRD_001104 C54  C54  C 0 1 N N N -14.555 81.256 87.259 -3.134  -2.854  -2.639 ARG 9  CD   polymer 1 1 83  ? ? ? 
PRD_001104 N14  N14  N 0 1 N N N -13.829 81.048 86.007 -2.402  -1.768  -1.985 ARG 9  NE   polymer 1 1 84  ? ? ? 
PRD_001104 C55  C55  C 0 1 N N N -12.838 81.822 85.573 -1.689  -0.873  -2.736 ARG 9  CZ   polymer 1 1 85  ? ? ? 
PRD_001104 N15  N15  N 0 1 N N N -12.438 82.862 86.293 -1.662  -0.991  -4.063 ARG 9  NH1  polymer 1 1 86  ? ? ? 
PRD_001104 N16  N16  N 1 1 N N N -12.240 81.550 84.418 -1.023  0.115   -2.141 ARG 9  NH2  polymer 1 1 87  ? ? ? 
PRD_001104 N17  N17  N 0 1 N N N -17.004 85.943 86.748 -3.497  -7.126  -0.814 ARG 10 N    polymer 1 1 88  ? ? ? 
PRD_001104 C56  C56  C 0 1 N N S -16.705 87.367 86.696 -2.609  -7.798  0.159  ARG 10 CA   polymer 1 1 89  ? ? ? 
PRD_001104 C57  C57  C 0 1 N N N -15.202 87.550 86.866 -1.262  -8.015  -0.481 ARG 10 C    polymer 1 1 90  ? ? ? 
PRD_001104 O14  O14  O 0 1 N N N -14.457 86.572 86.893 -1.133  -7.929  -1.684 ARG 10 O    polymer 1 1 91  ? ? ? 
PRD_001104 C58  C58  C 0 1 N N N -17.470 88.137 87.775 -3.212  -9.148  0.554  ARG 10 CB   polymer 1 1 92  ? ? ? 
PRD_001104 C59  C59  C 0 1 N N N -18.967 88.283 87.515 -4.528  -8.920  1.300  ARG 10 CG   polymer 1 1 93  ? ? ? 
PRD_001104 C60  C60  C 0 1 N N N -19.744 87.044 87.934 -5.130  -10.269 1.696  ARG 10 CD   polymer 1 1 94  ? ? ? 
PRD_001104 N18  N18  N 0 1 N N N -21.188 87.239 87.833 -6.391  -10.051 2.410  ARG 10 NE   polymer 1 1 95  ? ? ? 
PRD_001104 C61  C61  C 0 1 N N N -22.093 86.389 88.310 -7.114  -11.120 2.864  ARG 10 CZ   polymer 1 1 96  ? ? ? 
PRD_001104 N19  N19  N 0 1 N N N -21.707 85.281 88.928 -6.671  -12.359 2.657  ARG 10 NH1  polymer 1 1 97  ? ? ? 
PRD_001104 N20  N20  N 1 1 N N N -23.386 86.648 88.173 -8.260  -10.921 3.513  ARG 10 NH2  polymer 1 1 98  ? ? ? 
PRD_001104 N21  N21  N 0 1 N N N -14.754 88.796 86.986 -0.193  -8.307  0.308  THR 11 N    polymer 1 1 99  ? ? ? 
PRD_001104 C62  C62  C 0 1 N N S -13.321 89.083 87.031 1.100   -8.512  -0.373 THR 11 CA   polymer 1 1 100 ? ? ? 
PRD_001104 C63  C63  C 0 1 N N N -12.744 89.139 88.444 2.206   -8.009  0.519  THR 11 C    polymer 1 1 101 ? ? ? 
PRD_001104 O15  O15  O 0 1 N N N -11.863 89.949 88.731 1.983   -7.720  1.675  THR 11 O    polymer 1 1 102 ? ? ? 
PRD_001104 C64  C64  C 0 1 N N R -12.984 90.390 86.295 1.113   -7.736  -1.692 THR 11 CB   polymer 1 1 103 ? ? ? 
PRD_001104 O16  O16  O 0 1 N N N -13.967 91.383 86.612 2.413   -7.818  -2.279 THR 11 OG1  polymer 1 1 104 ? ? ? 
PRD_001104 C65  C65  C 0 1 N N N -12.974 90.160 84.794 0.765   -6.270  -1.425 THR 11 CG2  polymer 1 1 105 ? ? ? 
PRD_001104 N22  N22  N 0 1 N N N -13.241 88.275 89.320 3.462   -7.887  0.004  ASN 12 N    polymer 1 1 106 ? ? ? 
PRD_001104 C66  C66  C 0 1 N N S -12.688 88.154 90.661 4.500   -7.381  0.927  ASN 12 CA   polymer 1 1 107 ? ? ? 
PRD_001104 C67  C67  C 0 1 N N N -11.441 87.280 90.645 5.484   -6.555  0.139  ASN 12 C    polymer 1 1 108 ? ? ? 
PRD_001104 O17  O17  O 0 1 N N N -11.378 86.291 89.916 5.409   -6.504  -1.071 ASN 12 O    polymer 1 1 109 ? ? ? 
PRD_001104 C68  C68  C 0 1 N N N -13.726 87.563 91.614 5.226   -8.559  1.580  ASN 12 CB   polymer 1 1 110 ? ? ? 
PRD_001104 C69  C69  C 0 1 N N N -14.947 88.447 91.766 5.934   -9.362  0.520  ASN 12 CG   polymer 1 1 111 ? ? ? 
PRD_001104 O18  O18  O 0 1 N N N -14.832 89.654 91.982 5.778   -9.091  -0.652 ASN 12 OD1  polymer 1 1 112 ? ? ? 
PRD_001104 N23  N23  N 0 1 N N N -16.128 87.849 91.646 6.742   -10.382 0.873  ASN 12 ND2  polymer 1 1 113 ? ? ? 
PRD_001104 N24  N24  N 0 1 N N N -10.448 87.645 91.446 6.456   -5.867  0.795  TYR 13 N    polymer 1 1 114 ? ? ? 
PRD_001104 C70  C70  C 0 1 N N S -9.234  86.846 91.550 7.381   -5.073  -0.036 TYR 13 CA   polymer 1 1 115 ? ? ? 
PRD_001104 C71  C71  C 0 1 N N N -9.373  85.789 92.639 8.281   -4.266  0.864  TYR 13 C    polymer 1 1 116 ? ? ? 
PRD_001104 O19  O19  O 0 1 N N N -8.485  85.614 93.471 8.552   -4.659  1.979  TYR 13 O    polymer 1 1 117 ? ? ? 
PRD_001104 C72  C72  C 0 1 N N N -8.012  87.733 91.795 6.580   -4.130  -0.936 TYR 13 CB   polymer 1 1 118 ? ? ? 
PRD_001104 C73  C73  C 0 1 Y N N -7.736  88.683 90.656 7.242   -4.042  -2.286 TYR 13 CG   polymer 1 1 119 ? ? ? 
PRD_001104 C74  C74  C 0 1 Y N N -7.360  88.204 89.408 6.472   -4.046  -3.435 TYR 13 CD1  polymer 1 1 120 ? ? ? 
PRD_001104 C75  C75  C 0 1 Y N N -7.859  90.054 90.823 8.619   -3.950  -2.375 TYR 13 CD2  polymer 1 1 121 ? ? ? 
PRD_001104 C76  C76  C 0 1 Y N N -7.112  89.066 88.359 7.077   -3.965  -4.674 TYR 13 CE1  polymer 1 1 122 ? ? ? 
PRD_001104 C77  C77  C 0 1 Y N N -7.611  90.924 89.780 9.229   -3.868  -3.612 TYR 13 CE2  polymer 1 1 123 ? ? ? 
PRD_001104 C78  C78  C 0 1 Y N N -7.238  90.424 88.550 8.459   -3.878  -4.766 TYR 13 CZ   polymer 1 1 124 ? ? ? 
PRD_001104 O20  O20  O 0 1 N N N -6.991  91.284 87.506 9.056   -3.799  -5.984 TYR 13 OH   polymer 1 1 125 ? ? ? 
PRD_001104 N25  N25  N 0 1 N N N -10.508 85.097 92.621 8.787   -3.087  0.402  TYR 14 N    polymer 1 1 126 ? ? ? 
PRD_001104 C79  C79  C 0 1 N N S -10.775 83.990 93.529 9.678   -2.354  1.326  TYR 14 CA   polymer 1 1 127 ? ? ? 
PRD_001104 C80  C80  C 0 1 N N N -11.928 83.143 93.003 9.055   -1.019  1.645  TYR 14 C    polymer 1 1 128 ? ? ? 
PRD_001104 O21  O21  O 0 1 N N N -12.483 83.424 91.943 7.931   -0.958  2.096  TYR 14 O    polymer 1 1 129 ? ? ? 
PRD_001104 C81  C81  C 0 1 N N N -11.090 84.490 94.940 11.040  -2.139  0.663  TYR 14 CB   polymer 1 1 130 ? ? ? 
PRD_001104 C82  C82  C 0 1 Y N N -12.107 85.612 95.009 11.707  -3.472  0.442  TYR 14 CG   polymer 1 1 131 ? ? ? 
PRD_001104 C83  C83  C 0 1 Y N N -13.470 85.350 94.948 11.499  -4.161  -0.739 TYR 14 CD1  polymer 1 1 132 ? ? ? 
PRD_001104 C84  C84  C 0 1 Y N N -11.701 86.930 95.159 12.530  -4.002  1.418  TYR 14 CD2  polymer 1 1 133 ? ? ? 
PRD_001104 C85  C85  C 0 1 Y N N -14.398 86.373 95.019 12.109  -5.383  -0.944 TYR 14 CE1  polymer 1 1 134 ? ? ? 
PRD_001104 C86  C86  C 0 1 Y N N -12.619 87.958 95.232 13.144  -5.223  1.218  TYR 14 CE2  polymer 1 1 135 ? ? ? 
PRD_001104 C87  C87  C 0 1 Y N N -13.965 87.676 95.162 12.932  -5.919  0.037  TYR 14 CZ   polymer 1 1 136 ? ? ? 
PRD_001104 O22  O22  O 0 1 N N N -14.877 88.704 95.236 13.533  -7.122  -0.162 TYR 14 OH   polymer 1 1 137 ? ? ? 
PRD_001104 N26  N26  N 0 1 N N N -12.285 82.104 93.749 9.770   0.116   1.422  CYS 15 N    polymer 1 1 138 ? ? ? 
PRD_001104 C88  C88  C 0 1 N N R -13.361 81.210 93.341 9.116   1.393   1.767  CYS 15 CA   polymer 1 1 139 ? ? ? 
PRD_001104 C89  C89  C 0 1 N N N -14.526 81.247 94.322 7.630   1.179   1.897  CYS 15 C    polymer 1 1 140 ? ? ? 
PRD_001104 O23  O23  O 0 1 N N N -14.413 80.766 95.451 7.000   0.713   0.971  CYS 15 O    polymer 1 1 141 ? ? ? 
PRD_001104 C90  C90  C 0 1 N N N -12.845 79.780 93.211 9.391   2.409   0.657  CYS 15 CB   polymer 1 1 142 ? ? ? 
PRD_001104 S1   S1   S 0 1 N N N -14.133 78.592 92.779 9.280   4.079   1.336  CYS 15 SG   polymer 1 1 143 ? ? ? 
PRD_001104 N27  N27  N 0 1 N N N -15.643 81.819 93.885 7.000   1.504   3.044  NH2 16 N    polymer 1 1 144 ? ? ? 
PRD_001104 H1   H1   H 0 1 N N N -12.319 79.119 91.569 7.538   4.208   -0.321 ACY 1  H2   polymer 1 1 145 ? ? ? 
PRD_001104 H2   H2   H 0 1 N N N -13.229 77.711 90.924 8.796   5.437   -0.592 ACY 1  H3   polymer 1 1 146 ? ? ? 
PRD_001104 H3   H3   H 0 1 N N N -10.452 79.052 91.205 6.578   6.790   -0.760 TYR 2  H    polymer 1 1 147 ? ? ? 
PRD_001104 H4   H4   H 0 1 N N N -8.374  78.297 90.737 5.353   7.344   1.819  TYR 2  HA   polymer 1 1 148 ? ? ? 
PRD_001104 H5   H5   H 0 1 N N N -7.450  77.486 92.537 7.139   9.397   0.438  TYR 2  HB2  polymer 1 1 149 ? ? ? 
PRD_001104 H6   H6   H 0 1 N N N -9.092  77.194 93.204 6.023   9.765   1.776  TYR 2  HB3  polymer 1 1 150 ? ? ? 
PRD_001104 H7   H7   H 0 1 N N N -6.238  75.606 91.425 9.127   8.058   0.811  TYR 2  HD1  polymer 1 1 151 ? ? ? 
PRD_001104 H8   H8   H 0 1 N N N -9.894  74.987 93.520 6.458   8.950   4.016  TYR 2  HD2  polymer 1 1 152 ? ? ? 
PRD_001104 H9   H9   H 0 1 N N N -5.768  73.187 91.530 10.830  7.322   2.429  TYR 2  HE1  polymer 1 1 153 ? ? ? 
PRD_001104 H10  H10  H 0 1 N N N -9.427  72.578 93.636 8.156   8.217   5.640  TYR 2  HE2  polymer 1 1 154 ? ? ? 
PRD_001104 H11  H11  H 0 1 N N N -8.014  70.950 93.121 11.128  8.017   5.330  TYR 2  HH   polymer 1 1 155 ? ? ? 
PRD_001104 H12  H12  H 0 1 N N N -10.614 75.503 90.712 3.375   8.731   1.551  HIS 3  H    polymer 1 1 156 ? ? ? 
PRD_001104 H13  H13  H 0 1 N N N -9.053  74.407 88.425 2.607   10.207  -0.602 HIS 3  HA   polymer 1 1 157 ? ? ? 
PRD_001104 H14  H14  H 0 1 N N N -10.133 72.312 88.842 1.631   8.579   -2.244 HIS 3  HB2  polymer 1 1 158 ? ? ? 
PRD_001104 H15  H15  H 0 1 N N N -9.507  72.945 90.403 3.403   8.454   -2.128 HIS 3  HB3  polymer 1 1 159 ? ? ? 
PRD_001104 H16  H16  H 0 1 N N N -11.407 74.210 91.902 0.309   6.494   -1.350 HIS 3  HD1  polymer 1 1 160 ? ? ? 
PRD_001104 H17  H17  H 0 1 N N N -12.763 71.600 88.946 4.396   6.280   -0.836 HIS 3  HD2  polymer 1 1 161 ? ? ? 
PRD_001104 H18  H18  H 0 1 N N N -13.803 73.659 92.508 0.734   4.132   -0.657 HIS 3  HE1  polymer 1 1 162 ? ? ? 
PRD_001104 H19  H19  H 0 1 N N N -14.613 72.070 90.707 3.268   4.003   -0.338 HIS 3  HE2  polymer 1 1 163 ? ? ? 
PRD_001104 H20  H20  H 0 1 N N N -11.448 76.548 88.732 -0.002  9.174   -1.369 THR 4  H    polymer 1 1 164 ? ? ? 
PRD_001104 H21  H21  H 0 1 N N N -13.237 75.273 86.709 -1.165  8.244   1.174  THR 4  HA   polymer 1 1 165 ? ? ? 
PRD_001104 H22  H22  H 0 1 N N N -14.985 76.811 87.441 -2.660  10.167  1.441  THR 4  HB   polymer 1 1 166 ? ? ? 
PRD_001104 H23  H23  H 0 1 N N N -13.536 78.528 88.127 -2.370  12.009  -0.051 THR 4  HG1  polymer 1 1 167 ? ? ? 
PRD_001104 H24  H24  H 0 0 N N N -15.331 75.935 89.735 -0.987  11.905  2.013  THR 4  HG21 polymer 1 1 168 ? ? ? 
PRD_001104 H25  H25  H 0 0 N N N -14.756 74.654 88.616 -0.427  10.290  2.511  THR 4  HG22 polymer 1 1 169 ? ? ? 
PRD_001104 H26  H26  H 0 0 N N N -13.617 75.402 89.786 0.235   11.048  1.043  THR 4  HG23 polymer 1 1 170 ? ? ? 
PRD_001104 H27  H27  H 0 1 N N N -10.822 76.533 85.810 -3.731  7.989   0.846  TYR 5  H    polymer 1 1 171 ? ? ? 
PRD_001104 H28  H28  H 0 1 N N N -11.225 79.216 84.961 -5.114  8.175   -1.470 TYR 5  HA   polymer 1 1 172 ? ? ? 
PRD_001104 H29  H29  H 0 1 N N N -9.034  78.325 84.801 -3.126  7.380   -2.717 TYR 5  HB2  polymer 1 1 173 ? ? ? 
PRD_001104 H30  H30  H 0 1 N N N -9.584  76.945 83.792 -3.140  5.866   -1.781 TYR 5  HB3  polymer 1 1 174 ? ? ? 
PRD_001104 H31  H31  H 0 1 N N N -9.347  80.691 83.771 -5.632  7.964   -3.638 TYR 5  HD1  polymer 1 1 175 ? ? ? 
PRD_001104 H32  H32  H 0 1 N N N -9.480  77.121 81.452 -4.067  4.069   -2.881 TYR 5  HD2  polymer 1 1 176 ? ? ? 
PRD_001104 H33  H33  H 0 1 N N N -8.873  81.994 81.744 -7.260  7.008   -5.217 TYR 5  HE1  polymer 1 1 177 ? ? ? 
PRD_001104 H34  H34  H 0 1 N N N -9.011  78.420 79.421 -5.692  3.105   -4.459 TYR 5  HE2  polymer 1 1 178 ? ? ? 
PRD_001104 H35  H35  H 0 1 N N N -8.625  80.437 78.576 -7.163  4.413   -6.717 TYR 5  HH   polymer 1 1 179 ? ? ? 
PRD_001104 H36  H36  H 0 1 N N N -12.276 76.157 83.557 -6.119  5.511   -2.048 HIS 6  H    polymer 1 1 180 ? ? ? 
PRD_001104 H37  H37  H 0 1 N N N -13.069 77.290 81.014 -6.466  4.285   0.607  HIS 6  HA   polymer 1 1 181 ? ? ? 
PRD_001104 H38  H38  H 0 1 N N N -14.132 75.097 80.646 -8.786  5.586   -0.893 HIS 6  HB2  polymer 1 1 182 ? ? ? 
PRD_001104 H39  H39  H 0 1 N N N -12.427 74.960 81.196 -8.968  4.506   0.511  HIS 6  HB3  polymer 1 1 183 ? ? ? 
PRD_001104 H40  H40  H 0 1 N N N -15.683 73.578 81.788 -7.972  8.009   -0.326 HIS 6  HD1  polymer 1 1 184 ? ? ? 
PRD_001104 H41  H41  H 0 1 N N N -12.385 74.460 84.184 -8.052  5.444   2.902  HIS 6  HD2  polymer 1 1 185 ? ? ? 
PRD_001104 H42  H42  H 0 1 N N N -15.975 72.215 83.901 -7.605  9.482   1.657  HIS 6  HE1  polymer 1 1 186 ? ? ? 
PRD_001104 H43  H43  H 0 1 N N N -13.966 72.762 85.347 -7.655  7.889   3.657  HIS 6  HE2  polymer 1 1 187 ? ? ? 
PRD_001104 H44  H44  H 0 1 N N N -14.417 77.556 84.071 -7.748  2.139   0.410  VAL 7  H    polymer 1 1 188 ? ? ? 
PRD_001104 H45  H45  H 0 1 N N N -17.229 77.494 83.141 -8.853  1.030   -1.801 VAL 7  HA   polymer 1 1 189 ? ? ? 
PRD_001104 H46  H46  H 0 1 N N N -16.068 78.024 85.915 -7.088  1.914   -3.236 VAL 7  HB   polymer 1 1 190 ? ? ? 
PRD_001104 H47  H47  H 0 0 N N N -18.373 77.585 86.699 -5.150  0.330   -1.491 VAL 7  HG11 polymer 1 1 191 ? ? ? 
PRD_001104 H48  H48  H 0 0 N N N -18.295 79.011 85.610 -4.732  1.345   -2.892 VAL 7  HG12 polymer 1 1 192 ? ? ? 
PRD_001104 H49  H49  H 0 0 N N N -18.920 77.444 84.995 -5.371  2.094   -1.409 VAL 7  HG13 polymer 1 1 193 ? ? ? 
PRD_001104 H50  H50  H 0 0 N N N -16.801 75.710 86.413 -7.977  -0.358  -3.749 VAL 7  HG21 polymer 1 1 194 ? ? ? 
PRD_001104 H51  H51  H 0 0 N N N -17.274 75.499 84.693 -6.281  -0.180  -4.257 VAL 7  HG22 polymer 1 1 195 ? ? ? 
PRD_001104 H52  H52  H 0 0 N N N -15.550 75.761 85.125 -6.675  -1.074  -2.769 VAL 7  HG23 polymer 1 1 196 ? ? ? 
PRD_001104 H53  H53  H 0 1 N N N -18.515 79.244 82.930 -8.146  -1.521  -2.121 FAK 8  H1   polymer 1 1 197 ? ? ? 
PRD_001104 H54  H54  H 0 1 N N N -17.360 81.801 82.453 -7.115  -2.336  0.565  FAK 8  H4   polymer 1 1 198 ? ? ? 
PRD_001104 H55  H55  H 0 1 N N N -20.215 81.042 83.056 -9.523  -3.485  -0.918 FAK 8  H6   polymer 1 1 199 ? ? ? 
PRD_001104 H56  H56  H 0 1 N N N -19.167 83.292 81.364 -9.243  -2.078  1.776  FAK 8  H7   polymer 1 1 200 ? ? ? 
PRD_001104 H57  H57  H 0 1 N N N -21.981 82.558 82.111 -11.684 -3.150  0.290  FAK 8  H8   polymer 1 1 201 ? ? ? 
PRD_001104 H58  H58  H 0 1 N N N -20.958 84.880 80.506 -11.405 -1.742  2.984  FAK 8  H9   polymer 1 1 202 ? ? ? 
PRD_001104 H59  H59  H 0 1 N N N -23.623 83.741 80.396 -13.457 -3.458  2.078  FAK 8  H10  polymer 1 1 203 ? ? ? 
PRD_001104 H60  H60  H 0 1 N N N -19.413 80.913 81.453 -8.811  -4.191  0.553  FAK 8  H3   polymer 1 1 204 ? ? ? 
PRD_001104 H61  H61  H 0 1 N N N -19.913 83.445 82.991 -9.956  -1.372  0.305  FAK 8  H5   polymer 1 1 205 ? ? ? 
PRD_001104 H62  H62  H 0 1 N N N -21.230 82.448 80.483 -10.972 -3.855  1.761  FAK 8  H11  polymer 1 1 206 ? ? ? 
PRD_001104 H63  H63  H 0 1 N N N -21.853 84.923 82.063 -12.117 -1.037  1.513  FAK 8  H12  polymer 1 1 207 ? ? ? 
PRD_001104 H64  H64  H 0 1 N N N -16.824 83.343 83.777 -6.372  -4.792  0.521  ARG 9  H    polymer 1 1 208 ? ? ? 
PRD_001104 H65  H65  H 0 1 N N N -18.073 83.485 86.481 -6.060  -6.334  -1.715 ARG 9  HA   polymer 1 1 209 ? ? ? 
PRD_001104 H66  H66  H 0 1 N N N -15.092 83.350 85.860 -3.899  -5.512  -2.749 ARG 9  HB2  polymer 1 1 210 ? ? ? 
PRD_001104 H67  H67  H 0 1 N N N -15.780 83.878 87.433 -5.282  -4.423  -3.010 ARG 9  HB3  polymer 1 1 211 ? ? ? 
PRD_001104 H68  H68  H 0 1 N N N -16.530 81.734 87.969 -4.538  -3.080  -1.021 ARG 9  HG2  polymer 1 1 212 ? ? ? 
PRD_001104 H69  H69  H 0 1 N N N -16.462 81.175 86.264 -3.100  -4.123  -0.899 ARG 9  HG3  polymer 1 1 213 ? ? ? 
PRD_001104 H70  H70  H 0 1 N N N -13.999 81.978 87.875 -2.437  -3.478  -3.199 ARG 9  HD2  polymer 1 1 214 ? ? ? 
PRD_001104 H71  H71  H 0 1 N N N -14.624 80.296 87.792 -3.874  -2.435  -3.321 ARG 9  HD3  polymer 1 1 215 ? ? ? 
PRD_001104 H72  H72  H 0 1 N N N -14.096 80.270 85.438 -2.422  -1.682  -1.019 ARG 9  HE   polymer 1 1 216 ? ? ? 
PRD_001104 H73  H73  H 0 0 N N N -11.689 83.438 85.966 -2.147  -1.711  -4.496 ARG 9  HH11 polymer 1 1 217 ? ? ? 
PRD_001104 H74  H74  H 0 0 N N N -12.886 83.070 87.163 -1.157  -0.357  -4.595 ARG 9  HH12 polymer 1 1 218 ? ? ? 
PRD_001104 H75  H75  H 0 0 N N N -11.491 82.128 84.094 -1.043  0.200   -1.175 ARG 9  HH21 polymer 1 1 219 ? ? ? 
PRD_001104 H76  H76  H 0 0 N N N -12.539 80.767 83.873 -0.518  0.749   -2.674 ARG 9  HH22 polymer 1 1 220 ? ? ? 
PRD_001104 H77  H77  H 0 1 N N N -17.124 85.502 87.638 -3.391  -7.243  -1.771 ARG 10 H    polymer 1 1 221 ? ? ? 
PRD_001104 H78  H78  H 0 1 N N N -16.996 87.765 85.713 -2.497  -7.172  1.044  ARG 10 HA   polymer 1 1 222 ? ? ? 
PRD_001104 H79  H79  H 0 1 N N N -17.338 87.609 88.731 -3.399  -9.739  -0.342 ARG 10 HB2  polymer 1 1 223 ? ? ? 
PRD_001104 H80  H80  H 0 1 N N N -17.035 89.145 87.850 -2.515  -9.681  1.202  ARG 10 HB3  polymer 1 1 224 ? ? ? 
PRD_001104 H81  H81  H 0 1 N N N -19.343 89.147 88.083 -4.340  -8.329  2.196  ARG 10 HG2  polymer 1 1 225 ? ? ? 
PRD_001104 H82  H82  H 0 1 N N N -19.125 88.454 86.440 -5.225  -8.387  0.653  ARG 10 HG3  polymer 1 1 226 ? ? ? 
PRD_001104 H83  H83  H 0 1 N N N -19.453 86.206 87.283 -5.318  -10.861 0.799  ARG 10 HD2  polymer 1 1 227 ? ? ? 
PRD_001104 H84  H84  H 0 1 N N N -19.491 86.803 88.977 -4.434  -10.802 2.343  ARG 10 HD3  polymer 1 1 228 ? ? ? 
PRD_001104 H85  H85  H 0 1 N N N -21.518 88.065 87.376 -6.713  -9.149  2.560  ARG 10 HE   polymer 1 1 229 ? ? ? 
PRD_001104 H86  H86  H 0 0 N N N -22.390 84.645 89.288 -5.837  -12.504 2.185  ARG 10 HH11 polymer 1 1 230 ? ? ? 
PRD_001104 H87  H87  H 0 0 N N N -20.733 85.081 89.034 -7.184  -13.117 2.980  ARG 10 HH12 polymer 1 1 231 ? ? ? 
PRD_001104 H88  H88  H 0 0 N N N -24.065 86.009 88.535 -8.772  -11.679 3.835  ARG 10 HH21 polymer 1 1 232 ? ? ? 
PRD_001104 H89  H89  H 0 0 N N N -23.682 87.482 87.708 -8.582  -10.019 3.664  ARG 10 HH22 polymer 1 1 233 ? ? ? 
PRD_001104 H90  H90  H 0 1 N N N -15.408 89.550 87.047 -0.277  -8.377  1.272  THR 11 H    polymer 1 1 234 ? ? ? 
PRD_001104 H91  H91  H 0 1 N N N -12.798 88.273 86.501 1.244   -9.574  -0.570 THR 11 HA   polymer 1 1 235 ? ? ? 
PRD_001104 H92  H92  H 0 1 N N N -11.987 90.728 86.612 0.379   -8.166  -2.373 THR 11 HB   polymer 1 1 236 ? ? ? 
PRD_001104 H93  H93  H 0 1 N N N -13.759 92.191 86.158 2.509   -7.307  -3.095 THR 11 HG1  polymer 1 1 237 ? ? ? 
PRD_001104 H94  H94  H 0 0 N N N -12.732 91.102 84.280 1.470   -5.854  -0.706 THR 11 HG21 polymer 1 1 238 ? ? ? 
PRD_001104 H95  H95  H 0 0 N N N -12.218 89.401 84.544 0.822   -5.708  -2.357 THR 11 HG22 polymer 1 1 239 ? ? ? 
PRD_001104 H96  H96  H 0 0 N N N -13.965 89.810 84.470 -0.246  -6.205  -1.022 THR 11 HG23 polymer 1 1 240 ? ? ? 
PRD_001104 H97  H97  H 0 1 N N N -14.011 87.695 89.053 3.664   -8.119  -0.916 ASN 12 H    polymer 1 1 241 ? ? ? 
PRD_001104 H98  H98  H 0 1 N N N -12.408 89.152 91.030 4.036   -6.762  1.696  ASN 12 HA   polymer 1 1 242 ? ? ? 
PRD_001104 H99  H99  H 0 1 N N N -14.045 86.585 91.225 5.954   -8.184  2.299  ASN 12 HB2  polymer 1 1 243 ? ? ? 
PRD_001104 H100 H100 H 0 1 N N N -13.262 87.430 92.602 4.502   -9.193  2.092  ASN 12 HB3  polymer 1 1 244 ? ? ? 
PRD_001104 H101 H101 H 0 0 N N N -16.970 88.382 91.731 6.867   -10.599 1.811  ASN 12 HD21 polymer 1 1 245 ? ? ? 
PRD_001104 H102 H102 H 0 0 N N N -16.175 86.866 91.471 7.198   -10.899 0.191  ASN 12 HD22 polymer 1 1 246 ? ? ? 
PRD_001104 H103 H103 H 0 1 N N N -10.534 88.482 91.987 6.536   -5.896  1.762  TYR 13 H    polymer 1 1 247 ? ? ? 
PRD_001104 H104 H104 H 0 1 N N N -9.078  86.322 90.595 7.984   -5.741  -0.650 TYR 13 HA   polymer 1 1 248 ? ? ? 
PRD_001104 H105 H105 H 0 1 N N N -8.183  88.321 92.709 5.566   -4.514  -1.053 TYR 13 HB2  polymer 1 1 249 ? ? ? 
PRD_001104 H106 H106 H 0 1 N N N -7.132  87.087 91.934 6.543   -3.139  -0.483 TYR 13 HB3  polymer 1 1 250 ? ? ? 
PRD_001104 H107 H107 H 0 1 N N N -7.260  87.139 89.256 5.397   -4.114  -3.363 TYR 13 HD1  polymer 1 1 251 ? ? ? 
PRD_001104 H108 H108 H 0 1 N N N -8.154  90.448 91.785 9.218   -3.942  -1.477 TYR 13 HD2  polymer 1 1 252 ? ? ? 
PRD_001104 H109 H109 H 0 1 N N N -6.821  88.678 87.394 6.475   -3.969  -5.571 TYR 13 HE1  polymer 1 1 253 ? ? ? 
PRD_001104 H110 H110 H 0 1 N N N -7.709  91.990 89.926 10.304  -3.796  -3.681 TYR 13 HE2  polymer 1 1 254 ? ? ? 
PRD_001104 H111 H111 H 0 1 N N N -7.120  92.180 87.796 9.176   -2.895  -6.305 TYR 13 HH   polymer 1 1 255 ? ? ? 
PRD_001104 H112 H112 H 0 1 N N N -11.210 85.348 91.954 8.575   -2.750  -0.482 TYR 14 H    polymer 1 1 256 ? ? ? 
PRD_001104 H113 H113 H 0 1 N N N -9.881  83.352 93.586 9.803   -2.928  2.244  TYR 14 HA   polymer 1 1 257 ? ? ? 
PRD_001104 H114 H114 H 0 1 N N N -11.477 83.642 95.524 10.902  -1.639  -0.296 TYR 14 HB2  polymer 1 1 258 ? ? ? 
PRD_001104 H115 H115 H 0 1 N N N -10.154 84.850 95.392 11.665  -1.522  1.308  TYR 14 HB3  polymer 1 1 259 ? ? ? 
PRD_001104 H116 H116 H 0 1 N N N -13.811 84.330 94.843 10.858  -3.743  -1.502 TYR 14 HD1  polymer 1 1 260 ? ? ? 
PRD_001104 H117 H117 H 0 1 N N N -10.647 87.156 95.220 12.695  -3.460  2.338  TYR 14 HD2  polymer 1 1 261 ? ? ? 
PRD_001104 H118 H118 H 0 1 N N N -15.454 86.154 94.963 11.946  -5.921  -1.866 TYR 14 HE1  polymer 1 1 262 ? ? ? 
PRD_001104 H119 H119 H 0 1 N N N -12.283 88.978 95.343 13.787  -5.636  1.980  TYR 14 HE2  polymer 1 1 263 ? ? ? 
PRD_001104 H120 H120 H 0 1 N N N -14.417 89.530 95.332 14.403  -7.062  -0.581 TYR 14 HH   polymer 1 1 264 ? ? ? 
PRD_001104 H121 H121 H 0 1 N N N -11.805 81.931 94.609 10.667  0.088   1.054  CYS 15 H    polymer 1 1 265 ? ? ? 
PRD_001104 H122 H122 H 0 1 N N N -13.734 81.528 92.356 9.515   1.765   2.711  CYS 15 HA   polymer 1 1 266 ? ? ? 
PRD_001104 H123 H123 H 0 1 N N N -12.073 79.757 92.428 10.388  2.241   0.250  CYS 15 HB2  polymer 1 1 267 ? ? ? 
PRD_001104 H124 H124 H 0 1 N N N -12.402 79.480 94.172 8.651   2.292   -0.135 CYS 15 HB3  polymer 1 1 268 ? ? ? 
PRD_001104 H125 H125 H 0 1 N N N -16.443 81.874 94.482 7.503   1.876   3.785  NH2 16 HN1  polymer 1 1 269 ? ? ? 
PRD_001104 H126 H126 H 0 1 N N N -15.683 82.195 92.959 6.043   1.366   3.128  NH2 16 HN2  polymer 1 1 270 ? ? ? 
# 
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_001104 C1  O1   DOUB N N 1   
PRD_001104 C1  C2   SING N N 2   
PRD_001104 C2  H1   SING N N 3   
PRD_001104 C2  H2   SING N N 4   
PRD_001104 N1  C3   SING N N 5   
PRD_001104 N1  H3   SING N N 6   
PRD_001104 C3  C4   SING N N 7   
PRD_001104 C3  C5   SING N N 8   
PRD_001104 C3  H4   SING N N 9   
PRD_001104 C4  O2   DOUB N N 10  
PRD_001104 C5  C6   SING N N 11  
PRD_001104 C5  H5   SING N N 12  
PRD_001104 C5  H6   SING N N 13  
PRD_001104 C6  C7   DOUB Y N 14  
PRD_001104 C6  C8   SING Y N 15  
PRD_001104 C7  C9   SING Y N 16  
PRD_001104 C7  H7   SING N N 17  
PRD_001104 C8  C10  DOUB Y N 18  
PRD_001104 C8  H8   SING N N 19  
PRD_001104 C9  C11  DOUB Y N 20  
PRD_001104 C9  H9   SING N N 21  
PRD_001104 C10 C11  SING Y N 22  
PRD_001104 C10 H10  SING N N 23  
PRD_001104 C11 O3   SING N N 24  
PRD_001104 O3  H11  SING N N 25  
PRD_001104 N2  C12  SING N N 26  
PRD_001104 N2  H12  SING N N 27  
PRD_001104 C12 C13  SING N N 28  
PRD_001104 C12 C14  SING N N 29  
PRD_001104 C12 H13  SING N N 30  
PRD_001104 C13 O4   DOUB N N 31  
PRD_001104 C14 C15  SING N N 32  
PRD_001104 C14 H14  SING N N 33  
PRD_001104 C14 H15  SING N N 34  
PRD_001104 C15 N3   SING Y N 35  
PRD_001104 C15 C16  DOUB Y N 36  
PRD_001104 N3  C17  DOUB Y N 37  
PRD_001104 N3  H16  SING N N 38  
PRD_001104 C16 N4   SING Y N 39  
PRD_001104 C16 H17  SING N N 40  
PRD_001104 C17 N4   SING Y N 41  
PRD_001104 C17 H18  SING N N 42  
PRD_001104 N4  H19  SING N N 43  
PRD_001104 N5  C18  SING N N 44  
PRD_001104 N5  H20  SING N N 45  
PRD_001104 C18 C19  SING N N 46  
PRD_001104 C18 C20  SING N N 47  
PRD_001104 C18 H21  SING N N 48  
PRD_001104 C19 O5   DOUB N N 49  
PRD_001104 C20 O6   SING N N 50  
PRD_001104 C20 C21  SING N N 51  
PRD_001104 C20 H22  SING N N 52  
PRD_001104 O6  H23  SING N N 53  
PRD_001104 C21 H24  SING N N 54  
PRD_001104 C21 H25  SING N N 55  
PRD_001104 C21 H26  SING N N 56  
PRD_001104 N6  C22  SING N N 57  
PRD_001104 N6  H27  SING N N 58  
PRD_001104 C22 C23  SING N N 59  
PRD_001104 C22 C24  SING N N 60  
PRD_001104 C22 H28  SING N N 61  
PRD_001104 C23 O7   DOUB N N 62  
PRD_001104 C24 C25  SING N N 63  
PRD_001104 C24 H29  SING N N 64  
PRD_001104 C24 H30  SING N N 65  
PRD_001104 C25 C26  DOUB Y N 66  
PRD_001104 C25 C27  SING Y N 67  
PRD_001104 C26 C28  SING Y N 68  
PRD_001104 C26 H31  SING N N 69  
PRD_001104 C27 C29  DOUB Y N 70  
PRD_001104 C27 H32  SING N N 71  
PRD_001104 C28 C30  DOUB Y N 72  
PRD_001104 C28 H33  SING N N 73  
PRD_001104 C29 C30  SING Y N 74  
PRD_001104 C29 H34  SING N N 75  
PRD_001104 C30 O8   SING N N 76  
PRD_001104 O8  H35  SING N N 77  
PRD_001104 N7  C31  SING N N 78  
PRD_001104 N7  H36  SING N N 79  
PRD_001104 C31 C32  SING N N 80  
PRD_001104 C31 C33  SING N N 81  
PRD_001104 C31 H37  SING N N 82  
PRD_001104 C32 O9   DOUB N N 83  
PRD_001104 C33 C34  SING N N 84  
PRD_001104 C33 H38  SING N N 85  
PRD_001104 C33 H39  SING N N 86  
PRD_001104 C34 N8   SING Y N 87  
PRD_001104 C34 C35  DOUB Y N 88  
PRD_001104 N8  C36  DOUB Y N 89  
PRD_001104 N8  H40  SING N N 90  
PRD_001104 C35 N9   SING Y N 91  
PRD_001104 C35 H41  SING N N 92  
PRD_001104 C36 N9   SING Y N 93  
PRD_001104 C36 H42  SING N N 94  
PRD_001104 N9  H43  SING N N 95  
PRD_001104 N10 C37  SING N N 96  
PRD_001104 N10 H44  SING N N 97  
PRD_001104 C37 C38  SING N N 98  
PRD_001104 C37 C39  SING N N 99  
PRD_001104 C37 H45  SING N N 100 
PRD_001104 C38 O10  DOUB N N 101 
PRD_001104 C39 C40  SING N N 102 
PRD_001104 C39 C41  SING N N 103 
PRD_001104 C39 H46  SING N N 104 
PRD_001104 C40 H47  SING N N 105 
PRD_001104 C40 H48  SING N N 106 
PRD_001104 C40 H49  SING N N 107 
PRD_001104 C41 H50  SING N N 108 
PRD_001104 C41 H51  SING N N 109 
PRD_001104 C41 H52  SING N N 110 
PRD_001104 F1  C49  SING N N 111 
PRD_001104 F3  C49  SING N N 112 
PRD_001104 C49 C48  SING N N 113 
PRD_001104 C49 F2   SING N N 114 
PRD_001104 C48 O12  DOUB N N 115 
PRD_001104 C48 N12  SING N N 116 
PRD_001104 N12 C47  SING N N 117 
PRD_001104 C47 C46  SING N N 118 
PRD_001104 C46 C45  SING N N 119 
PRD_001104 C45 C44  SING N N 120 
PRD_001104 C44 C42  SING N N 121 
PRD_001104 C42 N11  SING N N 122 
PRD_001104 C42 C43  SING N N 123 
PRD_001104 C43 O11  DOUB N N 124 
PRD_001104 N11 H53  SING N N 125 
PRD_001104 C42 H54  SING N N 126 
PRD_001104 C44 H55  SING N N 127 
PRD_001104 C45 H56  SING N N 128 
PRD_001104 C46 H57  SING N N 129 
PRD_001104 C47 H58  SING N N 130 
PRD_001104 N12 H59  SING N N 131 
PRD_001104 C44 H60  SING N N 132 
PRD_001104 C45 H61  SING N N 133 
PRD_001104 C46 H62  SING N N 134 
PRD_001104 C47 H63  SING N N 135 
PRD_001104 N13 C50  SING N N 136 
PRD_001104 N13 H64  SING N N 137 
PRD_001104 C50 C51  SING N N 138 
PRD_001104 C50 C52  SING N N 139 
PRD_001104 C50 H65  SING N N 140 
PRD_001104 C51 O13  DOUB N N 141 
PRD_001104 C52 C53  SING N N 142 
PRD_001104 C52 H66  SING N N 143 
PRD_001104 C52 H67  SING N N 144 
PRD_001104 C53 C54  SING N N 145 
PRD_001104 C53 H68  SING N N 146 
PRD_001104 C53 H69  SING N N 147 
PRD_001104 C54 N14  SING N N 148 
PRD_001104 C54 H70  SING N N 149 
PRD_001104 C54 H71  SING N N 150 
PRD_001104 N14 C55  SING N N 151 
PRD_001104 N14 H72  SING N N 152 
PRD_001104 C55 N15  SING N N 153 
PRD_001104 C55 N16  DOUB N N 154 
PRD_001104 N15 H73  SING N N 155 
PRD_001104 N15 H74  SING N N 156 
PRD_001104 N16 H75  SING N N 157 
PRD_001104 N16 H76  SING N N 158 
PRD_001104 N17 C56  SING N N 159 
PRD_001104 N17 H77  SING N N 160 
PRD_001104 C56 C57  SING N N 161 
PRD_001104 C56 C58  SING N N 162 
PRD_001104 C56 H78  SING N N 163 
PRD_001104 C57 O14  DOUB N N 164 
PRD_001104 C58 C59  SING N N 165 
PRD_001104 C58 H79  SING N N 166 
PRD_001104 C58 H80  SING N N 167 
PRD_001104 C59 C60  SING N N 168 
PRD_001104 C59 H81  SING N N 169 
PRD_001104 C59 H82  SING N N 170 
PRD_001104 C60 N18  SING N N 171 
PRD_001104 C60 H83  SING N N 172 
PRD_001104 C60 H84  SING N N 173 
PRD_001104 N18 C61  SING N N 174 
PRD_001104 N18 H85  SING N N 175 
PRD_001104 C61 N19  SING N N 176 
PRD_001104 C61 N20  DOUB N N 177 
PRD_001104 N19 H86  SING N N 178 
PRD_001104 N19 H87  SING N N 179 
PRD_001104 N20 H88  SING N N 180 
PRD_001104 N20 H89  SING N N 181 
PRD_001104 N21 C62  SING N N 182 
PRD_001104 N21 H90  SING N N 183 
PRD_001104 C62 C63  SING N N 184 
PRD_001104 C62 C64  SING N N 185 
PRD_001104 C62 H91  SING N N 186 
PRD_001104 C63 O15  DOUB N N 187 
PRD_001104 C64 O16  SING N N 188 
PRD_001104 C64 C65  SING N N 189 
PRD_001104 C64 H92  SING N N 190 
PRD_001104 O16 H93  SING N N 191 
PRD_001104 C65 H94  SING N N 192 
PRD_001104 C65 H95  SING N N 193 
PRD_001104 C65 H96  SING N N 194 
PRD_001104 N22 C66  SING N N 195 
PRD_001104 N22 H97  SING N N 196 
PRD_001104 C66 C67  SING N N 197 
PRD_001104 C66 C68  SING N N 198 
PRD_001104 C66 H98  SING N N 199 
PRD_001104 C67 O17  DOUB N N 200 
PRD_001104 C68 C69  SING N N 201 
PRD_001104 C68 H99  SING N N 202 
PRD_001104 C68 H100 SING N N 203 
PRD_001104 C69 O18  DOUB N N 204 
PRD_001104 C69 N23  SING N N 205 
PRD_001104 N23 H101 SING N N 206 
PRD_001104 N23 H102 SING N N 207 
PRD_001104 N24 C70  SING N N 208 
PRD_001104 N24 H103 SING N N 209 
PRD_001104 C70 C71  SING N N 210 
PRD_001104 C70 C72  SING N N 211 
PRD_001104 C70 H104 SING N N 212 
PRD_001104 C71 O19  DOUB N N 213 
PRD_001104 C72 C73  SING N N 214 
PRD_001104 C72 H105 SING N N 215 
PRD_001104 C72 H106 SING N N 216 
PRD_001104 C73 C74  DOUB Y N 217 
PRD_001104 C73 C75  SING Y N 218 
PRD_001104 C74 C76  SING Y N 219 
PRD_001104 C74 H107 SING N N 220 
PRD_001104 C75 C77  DOUB Y N 221 
PRD_001104 C75 H108 SING N N 222 
PRD_001104 C76 C78  DOUB Y N 223 
PRD_001104 C76 H109 SING N N 224 
PRD_001104 C77 C78  SING Y N 225 
PRD_001104 C77 H110 SING N N 226 
PRD_001104 C78 O20  SING N N 227 
PRD_001104 O20 H111 SING N N 228 
PRD_001104 N25 C79  SING N N 229 
PRD_001104 N25 H112 SING N N 230 
PRD_001104 C79 C80  SING N N 231 
PRD_001104 C79 C81  SING N N 232 
PRD_001104 C79 H113 SING N N 233 
PRD_001104 C80 O21  DOUB N N 234 
PRD_001104 C81 C82  SING N N 235 
PRD_001104 C81 H114 SING N N 236 
PRD_001104 C81 H115 SING N N 237 
PRD_001104 C82 C83  DOUB Y N 238 
PRD_001104 C82 C84  SING Y N 239 
PRD_001104 C83 C85  SING Y N 240 
PRD_001104 C83 H116 SING N N 241 
PRD_001104 C84 C86  DOUB Y N 242 
PRD_001104 C84 H117 SING N N 243 
PRD_001104 C85 C87  DOUB Y N 244 
PRD_001104 C85 H118 SING N N 245 
PRD_001104 C86 C87  SING Y N 246 
PRD_001104 C86 H119 SING N N 247 
PRD_001104 C87 O22  SING N N 248 
PRD_001104 O22 H120 SING N N 249 
PRD_001104 N26 C88  SING N N 250 
PRD_001104 N26 H121 SING N N 251 
PRD_001104 C88 C89  SING N N 252 
PRD_001104 C88 C90  SING N N 253 
PRD_001104 C88 H122 SING N N 254 
PRD_001104 C89 O23  DOUB N N 255 
PRD_001104 C90 S1   SING N N 256 
PRD_001104 C90 H123 SING N N 257 
PRD_001104 C90 H124 SING N N 258 
PRD_001104 N27 H125 SING N N 259 
PRD_001104 N27 H126 SING N N 260 
PRD_001104 C1  N1   SING N N 261 
PRD_001104 C2  S1   SING N N 262 
PRD_001104 C4  N2   SING N N 263 
PRD_001104 C13 N5   SING N N 264 
PRD_001104 C19 N6   SING N N 265 
PRD_001104 C23 N7   SING N N 266 
PRD_001104 C32 N10  SING N N 267 
PRD_001104 C38 N11  SING N N 268 
PRD_001104 C43 N13  SING N N 269 
PRD_001104 C51 N17  SING N N 270 
PRD_001104 C57 N21  SING N N 271 
PRD_001104 C63 N22  SING N N 272 
PRD_001104 C67 N24  SING N N 273 
PRD_001104 C71 N25  SING N N 274 
PRD_001104 C80 N26  SING N N 275 
PRD_001104 C89 N27  SING N N 276 
# 
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_001104 InChI            InChI                1.03  "InChI=1S/C90H122F3N27O23S/c1-44(2)70-84(140)110-57(9-5-6-28-102-87(143)90(91,92)93)74(130)108-58(10-7-29-103-88(96)97)75(131)109-59(11-8-30-104-89(98)99)76(132)119-71(45(3)121)86(142)116-66(37-68(94)127)81(137)112-61(32-48-14-22-54(124)23-15-48)78(134)111-62(33-49-16-24-55(125)25-17-49)80(136)117-67(73(95)129)40-144-41-69(128)107-60(31-47-12-20-53(123)21-13-47)77(133)113-65(36-52-39-101-43-106-52)83(139)120-72(46(4)122)85(141)115-63(34-50-18-26-56(126)27-19-50)79(135)114-64(82(138)118-70)35-51-38-100-42-105-51/h12-27,38-39,42-46,57-67,70-72,121-126H,5-11,28-37,40-41H2,1-4H3,(H2,94,127)(H2,95,129)(H,100,105)(H,101,106)(H,102,143)(H,107,128)(H,108,130)(H,109,131)(H,110,140)(H,111,134)(H,112,137)(H,113,133)(H,114,135)(H,115,141)(H,116,142)(H,117,136)(H,118,138)(H,119,132)(H,120,139)(H4,96,97,103)(H4,98,99,104)/p+4" 
PRD_001104 InChIKey         InChI                1.03  NDUUNQKKPFVRKN-UHFFFAOYSA-R                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_001104 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CSC[C@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O)[C@@H](C)O)C(N)=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_001104 SMILES           CACTVS               3.370 "CC(C)[CH]1NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)[CH](Cc5ccc(O)cc5)NC(=O)CSC[CH](NC(=O)[CH](Cc6ccc(O)cc6)NC(=O)[CH](Cc7ccc(O)cc7)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCCNC(=O)C(F)(F)F)NC1=O)[CH](C)O)C(N)=O)[CH](C)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_001104 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCCNC(=O)C(F)(F)F)C(C)C)Cc2c[nH]c[nH+]2)Cc3ccc(cc3)O)[C@@H](C)O)Cc4c[nH]c[nH+]4)Cc5ccc(cc5)O)C(=O)N)Cc6ccc(cc6)O)Cc7ccc(cc7)O)CC(=O)N)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
PRD_001104 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2c[nH]c[nH+]2)Cc3ccc(cc3)O)C(C)O)Cc4c[nH]c[nH+]4)Cc5ccc(cc5)O)C(=O)N)Cc6ccc(cc6)O)Cc7ccc(cc7)O)CC(=O)N)C(C)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCCNC(=O)C(F)(F)F"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001104 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "[[3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-aminocarbonyl-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-12-(2-azanyl-2-oxidanylidene-ethyl)-6,9,33,42-tetrakis[(4-hydroxyphenyl)methyl]-30,39-bis(1H-imidazol-3-ium-4-ylmethyl)-15,36-bis[(1R)-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecakis(oxidanylidene)-27-propan-2-yl-24-[4-[2,2,2-tris(fluoranyl)ethanoylamino]butyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-21-yl]propylamino]-azanyl-methylidene]azanium" 
# 
