data_PRDCC_000222
# 
_chem_comp.id                                    PRD_000222 
_chem_comp.name                                  "RAMOPLANIN A2" 
_chem_comp.formula                               "C119 H154 Cl N21 O40" 
_chem_comp.formula_weight                        2554.066 
_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_000222 N1   N1   N  0 1 N N N 14.300 23.272 27.110 12.425  -2.660  2.017  ASN 1  N    polymer     1 1 1   ? ? ? 
PRD_000222 C1   C1   C  0 1 N N S 15.011 22.532 26.030 11.413  -1.689  1.595  ASN 1  CA   polymer     1 1 2   ? ? ? 
PRD_000222 C2   C2   C  0 1 N N N 14.162 22.403 24.727 10.725  -2.189  0.351  ASN 1  C    polymer     1 1 3   ? ? ? 
PRD_000222 O1   O1   O  0 1 N N N 13.285 21.542 24.605 11.037  -3.260  -0.126 ASN 1  O    polymer     1 1 4   ? ? ? 
PRD_000222 C3   C3   C  0 1 N N N 15.458 21.138 26.530 12.085  -0.347  1.302  ASN 1  CB   polymer     1 1 5   ? ? ? 
PRD_000222 C4   C4   C  0 1 N N N 16.640 21.121 27.491 13.125  -0.530  0.227  ASN 1  CG   polymer     1 1 6   ? ? ? 
PRD_000222 O2   O2   O  0 1 N N N 17.751 21.485 27.128 13.252  -1.607  -0.316 ASN 1  OD1  polymer     1 1 7   ? ? ? 
PRD_000222 N2   N2   N  0 1 N N N 16.463 20.696 28.716 13.913  0.503   -0.132 ASN 1  ND2  polymer     1 1 8   ? ? ? 
PRD_000222 N3   N3   N  0 1 N N N 14.484 23.252 23.742 9.762   -1.447  -0.231 AHB 2  N    polymer     1 1 9   ? ? ? 
PRD_000222 C5   C5   C  0 1 N N S 13.906 23.155 22.367 9.017   -1.980  -1.375 AHB 2  CA   polymer     1 1 10  ? ? ? 
PRD_000222 C6   C6   C  0 1 N N S 13.528 24.547 21.758 7.786   -2.737  -0.873 AHB 2  CB   polymer     1 1 11  ? ? ? 
PRD_000222 O3   O3   O  0 1 N N N 14.678 25.428 21.828 7.843   -4.114  -1.331 AHB 2  OB   polymer     1 1 12  ? ? ? 
PRD_000222 C7   C7   C  0 1 N N N 12.312 25.245 22.425 6.540   -2.080  -1.410 AHB 2  CG   polymer     1 1 13  ? ? ? 
PRD_000222 O4   O4   O  0 1 N N N 11.814 24.881 23.486 5.823   -2.680  -2.183 AHB 2  OD1  polymer     1 1 14  ? ? ? 
PRD_000222 N4   N4   N  0 1 N N N 11.767 26.279 21.822 6.222   -0.826  -1.032 AHB 2  ND2  polymer     1 1 15  ? ? ? 
PRD_000222 C8   C8   C  0 1 N N N 14.906 22.416 21.434 8.582   -0.844  -2.264 AHB 2  C    polymer     1 1 16  ? ? ? 
PRD_000222 O5   O5   O  0 1 N N N 16.122 22.436 21.651 7.818   -1.044  -3.184 AHB 2  O    polymer     1 1 17  ? ? ? 
PRD_000222 N5   N5   N  0 1 N N N 14.387 21.776 20.379 9.056   0.408   -2.023 GHP 3  N    polymer     1 1 18  ? ? ? 
PRD_000222 C9   C9   C  0 1 N N R 15.224 21.074 19.361 8.598   1.478   -2.930 GHP 3  CA   polymer     1 1 19  ? ? ? 
PRD_000222 C10  C10  C  0 1 N N N 14.558 19.703 19.047 8.419   2.748   -2.139 GHP 3  C    polymer     1 1 20  ? ? ? 
PRD_000222 O6   O6   O  0 1 N N N 13.521 19.614 18.385 8.851   2.835   -1.009 GHP 3  O    polymer     1 1 21  ? ? ? 
PRD_000222 C11  C11  C  0 1 Y N N 15.577 21.865 18.064 9.626   1.697   -4.011 GHP 3  C1   polymer     1 1 22  ? ? ? 
PRD_000222 C12  C12  C  0 1 Y N N 16.826 21.658 17.461 9.220   1.931   -5.312 GHP 3  C2   polymer     1 1 23  ? ? ? 
PRD_000222 C13  C13  C  0 1 Y N N 17.252 22.470 16.413 10.161  2.132   -6.304 GHP 3  C3   polymer     1 1 24  ? ? ? 
PRD_000222 C14  C14  C  0 1 Y N N 16.421 23.478 15.938 11.512  2.099   -5.994 GHP 3  C4   polymer     1 1 25  ? ? ? 
PRD_000222 O7   O7   O  0 1 N N N 16.862 24.343 14.976 12.439  2.296   -6.968 GHP 3  O4   polymer     1 1 26  ? ? ? 
PRD_000222 C15  C15  C  0 1 Y N N 15.152 23.654 16.478 11.917  1.864   -4.687 GHP 3  C5   polymer     1 1 27  ? ? ? 
PRD_000222 C16  C16  C  0 1 Y N N 14.728 22.848 17.530 10.972  1.669   -3.698 GHP 3  C6   polymer     1 1 28  ? ? ? 
PRD_000222 N6   N6   N  0 1 N N N 15.173 18.632 19.565 7.765   3.796   -2.713 ORD 4  N    polymer     1 1 29  ? ? ? 
PRD_000222 C17  C17  C  0 1 N N R 14.793 17.223 19.277 7.625   5.012   -1.884 ORD 4  CA   polymer     1 1 30  ? ? ? 
PRD_000222 C18  C18  C  0 1 N N N 15.485 16.406 20.409 7.400   4.614   -0.424 ORD 4  CB   polymer     1 1 31  ? ? ? 
PRD_000222 C19  C19  C  0 1 N N N 15.088 14.916 20.497 6.224   3.639   -0.336 ORD 4  CG   polymer     1 1 32  ? ? ? 
PRD_000222 C20  C20  C  0 1 N N N 15.854 14.184 21.612 5.918   3.340   1.133  ORD 4  CD   polymer     1 1 33  ? ? ? 
PRD_000222 N7   N7   N  0 1 N N N 15.406 12.776 21.675 4.869   2.316   1.216  ORD 4  NE   polymer     1 1 34  ? ? ? 
PRD_000222 O8   O8   O  0 1 N N N 14.397 16.171 17.110 5.934   5.542   -3.450 ORD 4  O    polymer     1 1 35  ? ? ? 
PRD_000222 C21  C21  C  0 1 N N N 15.205 16.738 17.847 6.441   5.803   -2.380 ORD 4  C    polymer     1 1 36  ? ? ? 
PRD_000222 N8   N8   N  0 1 N N N 16.486 16.935 17.509 5.949   6.812   -1.613 2TL 5  N    polymer     1 1 37  ? ? ? 
PRD_000222 C22  C22  C  0 1 N N R 17.061 16.655 16.169 4.788   7.550   -2.148 2TL 5  CA   polymer     1 1 38  ? ? ? 
PRD_000222 C23  C23  C  0 1 N N R 17.997 15.409 16.252 5.275   8.728   -2.994 2TL 5  CB   polymer     1 1 39  ? ? ? 
PRD_000222 O9   O9   O  0 1 N N N 18.706 15.232 15.031 5.964   9.662   -2.160 2TL 5  OG1  polymer     1 1 40  ? ? ? 
PRD_000222 C24  C24  C  0 1 N N N 17.285 14.072 16.502 4.076   9.416   -3.649 2TL 5  CG2  polymer     1 1 41  ? ? ? 
PRD_000222 C25  C25  C  0 1 N N N 17.844 17.932 15.726 3.964   8.063   -0.996 2TL 5  C    polymer     1 1 42  ? ? ? 
PRD_000222 O10  O10  O  0 1 N N N 18.432 18.646 16.549 4.392   8.015   0.138  2TL 5  O    polymer     1 1 43  ? ? ? 
PRD_000222 N9   N9   N  0 1 N N N 17.881 18.188 14.412 2.729   8.584   -1.247 D4P 6  N    polymer     1 1 44  ? ? ? 
PRD_000222 C26  C26  C  0 1 N N S 18.759 19.233 13.804 1.977   9.072   -0.073 D4P 6  CA   polymer     1 1 45  ? ? ? 
PRD_000222 C27  C27  C  0 1 N N N 17.988 20.465 13.230 0.504   9.042   -0.392 D4P 6  C    polymer     1 1 46  ? ? ? 
PRD_000222 O11  O11  O  0 1 N N N 16.825 20.368 12.826 0.125   8.849   -1.528 D4P 6  O    polymer     1 1 47  ? ? ? 
PRD_000222 C28  C28  C  0 1 Y N N 19.706 18.668 12.706 2.396   10.484  0.244  D4P 6  C1   polymer     1 1 48  ? ? ? 
PRD_000222 C29  C29  C  0 1 Y N N 19.244 17.864 11.648 2.553   10.879  1.560  D4P 6  C2   polymer     1 1 49  ? ? ? 
PRD_000222 C30  C30  C  0 1 Y N N 20.125 17.408 10.670 2.937   12.173  1.853  D4P 6  C3   polymer     1 1 50  ? ? ? 
PRD_000222 C31  C31  C  0 1 Y N N 21.468 17.765 10.728 3.165   13.077  0.826  D4P 6  C4   polymer     1 1 51  ? ? ? 
PRD_000222 O12  O12  O  0 1 N N N 22.338 17.328 9.769  3.543   14.351  1.112  D4P 6  O4   polymer     1 1 52  ? ? ? 
PRD_000222 C32  C32  C  0 1 Y N N 21.930 18.579 11.753 3.007   12.679  -0.493 D4P 6  C5   polymer     1 1 53  ? ? ? 
PRD_000222 C33  C33  C  0 1 Y N N 21.061 19.026 12.736 2.628   11.382  -0.782 D4P 6  C6   polymer     1 1 54  ? ? ? 
PRD_000222 N10  N10  N  0 1 N N N 18.680 21.619 13.112 -0.394  9.233   0.612  GHP 7  N    polymer     1 1 55  ? ? ? 
PRD_000222 C34  C34  C  0 1 N N R 18.201 22.765 12.282 -1.822  9.197   0.242  GHP 7  CA   polymer     1 1 56  ? ? ? 
PRD_000222 C35  C35  C  0 1 N N N 19.064 24.055 12.463 -2.629  8.786   1.447  GHP 7  C    polymer     1 1 57  ? ? ? 
PRD_000222 O13  O13  O  0 1 N N N 20.297 24.020 12.501 -2.120  8.755   2.547  GHP 7  O    polymer     1 1 58  ? ? ? 
PRD_000222 C36  C36  C  0 1 Y N N 18.033 22.472 10.760 -2.259  10.564  -0.216 GHP 7  C1   polymer     1 1 59  ? ? ? 
PRD_000222 C37  C37  C  0 1 Y N N 19.091 21.983 9.975  -3.115  10.690  -1.294 GHP 7  C2   polymer     1 1 60  ? ? ? 
PRD_000222 C38  C38  C  0 1 Y N N 18.899 21.710 8.623  -3.517  11.943  -1.716 GHP 7  C3   polymer     1 1 61  ? ? ? 
PRD_000222 C39  C39  C  0 1 Y N N 17.652 21.916 8.043  -3.061  13.075  -1.057 GHP 7  C4   polymer     1 1 62  ? ? ? 
PRD_000222 O14  O14  O  0 1 N N N 17.468 21.638 6.715  -3.455  14.309  -1.470 GHP 7  O4   polymer     1 1 63  ? ? ? 
PRD_000222 C40  C40  C  0 1 Y N N 16.594 22.397 8.808  -2.203  12.946  0.025  GHP 7  C5   polymer     1 1 64  ? ? ? 
PRD_000222 C41  C41  C  0 1 Y N N 16.783 22.673 10.160 -1.808  11.691  0.447  GHP 7  C6   polymer     1 1 65  ? ? ? 
PRD_000222 N11  N11  N  0 1 N N N 18.374 25.205 12.557 -3.940  8.452   1.280  ALO 8  N    polymer     1 1 66  ? ? ? 
PRD_000222 C42  C42  C  0 1 N N S 18.972 26.554 12.793 -4.674  8.060   2.501  ALO 8  CA   polymer     1 1 67  ? ? ? 
PRD_000222 C43  C43  C  0 1 N N S 17.768 27.558 12.826 -5.261  9.306   3.168  ALO 8  CB   polymer     1 1 68  ? ? ? 
PRD_000222 C44  C44  C  0 1 N N N 18.141 29.045 12.910 -4.130  10.266  3.541  ALO 8  CG2  polymer     1 1 69  ? ? ? 
PRD_000222 O15  O15  O  0 1 N N N 16.902 27.307 13.932 -5.971  8.924   4.348  ALO 8  OG1  polymer     1 1 70  ? ? ? 
PRD_000222 C45  C45  C  0 1 N N N 19.939 26.689 14.016 -5.787  7.120   2.117  ALO 8  C    polymer     1 1 71  ? ? ? 
PRD_000222 O16  O16  O  0 1 N N N 21.086 27.117 13.861 -6.116  6.999   0.956  ALO 8  O    polymer     1 1 72  ? ? ? 
PRD_000222 N12  N12  N  0 1 N N N 19.467 26.317 15.214 -6.419  6.409   3.090  PHE 9  N    polymer     1 1 73  ? ? ? 
PRD_000222 C46  C46  C  0 1 N N S 20.266 26.382 16.472 -7.502  5.505   2.656  PHE 9  CA   polymer     1 1 74  ? ? ? 
PRD_000222 C47  C47  C  0 1 N N N 21.417 25.328 16.608 -7.635  4.387   3.658  PHE 9  C    polymer     1 1 75  ? ? ? 
PRD_000222 O17  O17  O  0 1 N N N 22.439 25.618 17.232 -7.079  4.455   4.734  PHE 9  O    polymer     1 1 76  ? ? ? 
PRD_000222 C48  C48  C  0 1 N N N 19.282 26.273 17.666 -7.163  4.923   1.282  PHE 9  CB   polymer     1 1 77  ? ? ? 
PRD_000222 C49  C49  C  0 1 Y N N 18.219 27.378 17.800 -8.261  3.986   0.850  PHE 9  CG   polymer     1 1 78  ? ? ? 
PRD_000222 C50  C50  C  0 1 Y N N 18.562 28.635 18.307 -9.541  4.467   0.646  PHE 9  CD1  polymer     1 1 79  ? ? ? 
PRD_000222 C51  C51  C  0 1 Y N N 16.890 27.120 17.449 -7.988  2.645   0.651  PHE 9  CD2  polymer     1 1 80  ? ? ? 
PRD_000222 C52  C52  C  0 1 Y N N 17.588 29.619 18.462 -10.548 3.607   0.249  PHE 9  CE1  polymer     1 1 81  ? ? ? 
PRD_000222 C53  C53  C  0 1 Y N N 15.916 28.104 17.605 -8.995  1.785   0.254  PHE 9  CE2  polymer     1 1 82  ? ? ? 
PRD_000222 C54  C54  C  0 1 Y N N 16.267 29.352 18.112 -10.276 2.266   0.056  PHE 9  CZ   polymer     1 1 83  ? ? ? 
PRD_000222 N13  N13  N  0 1 N N N 21.260 24.134 16.013 -8.391  3.300   3.338  ORD 10 N    polymer     1 1 84  ? ? ? 
PRD_000222 C55  C55  C  0 1 N N R 22.332 23.116 15.912 -8.483  2.242   4.366  ORD 10 CA   polymer     1 1 85  ? ? ? 
PRD_000222 C56  C56  C  0 1 N N N 23.067 23.216 14.545 -7.150  2.133   5.109  ORD 10 CB   polymer     1 1 86  ? ? ? 
PRD_000222 C57  C57  C  0 1 N N N 23.847 24.521 14.261 -6.017  1.939   4.100  ORD 10 CG   polymer     1 1 87  ? ? ? 
PRD_000222 C58  C58  C  0 1 N N N 24.468 24.535 12.855 -4.674  1.952   4.832  ORD 10 CD   polymer     1 1 88  ? ? ? 
PRD_000222 N14  N14  N  0 1 N N N 25.091 25.853 12.605 -3.586  1.765   3.862  ORD 10 NE   polymer     1 1 89  ? ? ? 
PRD_000222 O18  O18  O  0 1 N N N 20.797 21.414 15.164 -9.115  0.905   2.520  ORD 10 O    polymer     1 1 90  ? ? ? 
PRD_000222 C59  C59  C  0 1 N N N 21.664 21.719 15.988 -8.792  0.932   3.689  ORD 10 C    polymer     1 1 91  ? ? ? 
PRD_000222 N15  N15  N  0 1 N N N 22.101 20.852 16.914 -8.703  -0.221  4.406  D4P 11 N    polymer     1 1 92  ? ? ? 
PRD_000222 C60  C60  C  0 1 N N S 21.676 19.422 16.938 -9.017  -1.474  3.693  D4P 11 CA   polymer     1 1 93  ? ? ? 
PRD_000222 C61  C61  C  0 1 N N N 21.544 18.932 18.411 -8.328  -2.618  4.393  D4P 11 C    polymer     1 1 94  ? ? ? 
PRD_000222 O19  O19  O  0 1 N N N 22.517 18.923 19.169 -7.804  -2.452  5.474  D4P 11 O    polymer     1 1 95  ? ? ? 
PRD_000222 C62  C62  C  0 1 Y N N 22.476 18.393 16.080 -8.525  -1.383  2.271  D4P 11 C1   polymer     1 1 96  ? ? ? 
PRD_000222 C63  C63  C  0 1 Y N N 21.828 17.215 15.680 -7.304  -0.796  2.000  D4P 11 C2   polymer     1 1 97  ? ? ? 
PRD_000222 C64  C64  C  0 1 Y N N 22.473 16.294 14.863 -6.852  -0.711  0.697  D4P 11 C3   polymer     1 1 98  ? ? ? 
PRD_000222 C65  C65  C  0 1 Y N N 23.777 16.520 14.437 -7.624  -1.216  -0.339 D4P 11 C4   polymer     1 1 99  ? ? ? 
PRD_000222 O20  O20  O  0 1 N N N 24.316 15.550 13.599 -7.181  -1.134  -1.621 D4P 11 O4   polymer     1 1 100 ? ? ? 
PRD_000222 C66  C66  C  0 1 Y N N 24.430 17.702 14.814 -8.849  -1.805  -0.063 D4P 11 C5   polymer     1 1 101 ? ? ? 
PRD_000222 C67  C67  C  0 1 Y N N 23.790 18.622 15.638 -9.295  -1.893  1.242  D4P 11 C6   polymer     1 1 102 ? ? ? 
PRD_000222 N16  N16  N  0 1 N N N 20.328 18.512 18.796 -8.304  -3.842  3.793  2TL 12 N    polymer     1 1 103 ? ? ? 
PRD_000222 C68  C68  C  0 1 N N R 20.051 17.914 20.137 -7.611  -4.917  4.533  2TL 12 CA   polymer     1 1 104 ? ? ? 
PRD_000222 C69  C69  C  0 1 N N R 19.645 16.412 20.000 -6.439  -4.325  5.319  2TL 12 CB   polymer     1 1 105 ? ? ? 
PRD_000222 O21  O21  O  0 1 N N N 19.269 15.872 21.261 -6.925  -3.723  6.519  2TL 12 OG1  polymer     1 1 106 ? ? ? 
PRD_000222 C70  C70  C  0 1 N N N 20.758 15.491 19.479 -5.735  -3.267  4.466  2TL 12 CG2  polymer     1 1 107 ? ? ? 
PRD_000222 C71  C71  C  0 1 N N N 18.935 18.744 20.839 -7.096  -5.932  3.546  2TL 12 C    polymer     1 1 108 ? ? ? 
PRD_000222 O22  O22  O  0 1 N N N 17.836 18.907 20.304 -7.496  -5.932  2.401  2TL 12 O    polymer     1 1 109 ? ? ? 
PRD_000222 N17  N17  N  0 1 N N N 19.213 19.254 22.048 -6.179  -6.849  3.955  D4P 13 N    polymer     1 1 110 ? ? ? 
PRD_000222 C72  C72  C  0 1 N N S 18.230 20.045 22.848 -5.717  -7.822  2.946  D4P 13 CA   polymer     1 1 111 ? ? ? 
PRD_000222 C73  C73  C  0 1 N N N 18.995 20.990 23.824 -4.325  -8.277  3.303  D4P 13 C    polymer     1 1 112 ? ? ? 
PRD_000222 O23  O23  O  0 1 N N N 19.877 20.527 24.557 -3.861  -8.042  4.398  D4P 13 O    polymer     1 1 113 ? ? ? 
PRD_000222 C74  C74  C  0 1 Y N N 17.130 19.201 23.559 -5.701  -7.170  1.587  D4P 13 C1   polymer     1 1 114 ? ? ? 
PRD_000222 C75  C75  C  0 1 Y N N 17.421 18.332 24.624 -6.254  -7.823  0.501  D4P 13 C2   polymer     1 1 115 ? ? ? 
PRD_000222 C76  C76  C  0 1 Y N N 16.408 17.588 25.226 -6.240  -7.228  -0.745 D4P 13 C3   polymer     1 1 116 ? ? ? 
PRD_000222 C77  C77  C  0 1 Y N N 15.099 17.697 24.769 -5.672  -5.973  -0.907 D4P 13 C4   polymer     1 1 117 ? ? ? 
PRD_000222 O24  O24  O  0 1 N N N 14.104 16.982 25.377 -5.657  -5.385  -2.132 D4P 13 O4   polymer     1 1 118 ? ? ? 
PRD_000222 C78  C78  C  0 1 Y N N 14.797 18.543 23.707 -5.118  -5.319  0.184  D4P 13 C5   polymer     1 1 119 ? ? ? 
PRD_000222 C79  C79  C  0 1 Y N N 15.809 19.280 23.100 -5.139  -5.916  1.430  D4P 13 C6   polymer     1 1 120 ? ? ? 
PRD_000222 N18  N18  N  0 1 N N N 18.715 22.309 23.801 -3.597  -8.958  2.373  GLY 14 N    polymer     1 1 121 ? ? ? 
PRD_000222 C80  C80  C  0 1 N N N 19.663 23.293 24.399 -2.243  -9.382  2.786  GLY 14 CA   polymer     1 1 122 ? ? ? 
PRD_000222 C81  C81  C  0 1 N N N 19.176 24.680 24.840 -1.360  -9.439  1.566  GLY 14 C    polymer     1 1 123 ? ? ? 
PRD_000222 O25  O25  O  0 1 N N N 19.789 25.691 24.505 -1.836  -9.316  0.457  GLY 14 O    polymer     1 1 124 ? ? ? 
PRD_000222 N19  N19  N  0 1 N N N 18.153 24.701 25.695 -0.023  -9.630  1.725  LEU 15 N    polymer     1 1 125 ? ? ? 
PRD_000222 C82  C82  C  0 1 N N S 17.817 25.862 26.577 0.796   -9.672  0.497  LEU 15 CA   polymer     1 1 126 ? ? ? 
PRD_000222 C83  C83  C  0 1 N N N 17.503 27.206 25.836 2.237   -9.430  0.865  LEU 15 C    polymer     1 1 127 ? ? ? 
PRD_000222 O26  O26  O  0 1 N N N 18.342 28.102 25.712 2.596   -9.503  2.022  LEU 15 O    polymer     1 1 128 ? ? ? 
PRD_000222 C84  C84  C  0 1 N N N 18.815 26.025 27.767 0.325   -8.584  -0.470 LEU 15 CB   polymer     1 1 129 ? ? ? 
PRD_000222 C85  C85  C  0 1 N N N 18.948 24.901 28.835 0.319   -7.232  0.246  LEU 15 CG   polymer     1 1 130 ? ? ? 
PRD_000222 C86  C86  C  0 1 N N N 17.600 24.365 29.353 1.753   -6.842  0.611  LEU 15 CD1  polymer     1 1 131 ? ? ? 
PRD_000222 C87  C87  C  0 1 N N N 19.852 23.743 28.376 -0.280  -6.168  -0.676 LEU 15 CD2  polymer     1 1 132 ? ? ? 
PRD_000222 N20  N20  N  0 1 N N N 16.273 27.307 25.318 3.132   -9.130  -0.117 DAL 16 N    polymer     1 1 133 ? ? ? 
PRD_000222 C88  C88  C  0 1 N N R 15.883 28.351 24.333 4.526   -8.907  0.319  DAL 16 CA   polymer     1 1 134 ? ? ? 
PRD_000222 C89  C89  C  0 1 N N N 14.369 28.529 24.577 4.531   -8.207  1.679  DAL 16 CB   polymer     1 1 135 ? ? ? 
PRD_000222 C90  C90  C  0 1 N N N 16.186 28.034 22.826 5.225   -8.040  -0.697 DAL 16 C    polymer     1 1 136 ? ? ? 
PRD_000222 O27  O27  O  0 1 N N N 15.825 28.817 21.944 4.915   -8.093  -1.868 DAL 16 O    polymer     1 1 137 ? ? ? 
PRD_000222 N21  N21  N  0 1 N N N 16.805 26.879 22.518 6.208   -7.196  -0.280 CHP 17 N    polymer     1 1 138 ? ? ? 
PRD_000222 C91  C91  C  0 1 N N S 16.886 26.315 21.138 6.874   -6.386  -1.317 CHP 17 CA   polymer     1 1 139 ? ? ? 
PRD_000222 C92  C92  C  0 1 N N N 15.521 25.644 20.735 6.890   -4.945  -0.878 CHP 17 C    polymer     1 1 140 ? ? ? 
PRD_000222 O28  O28  O  0 1 N N N 15.248 25.344 19.571 6.045   -4.536  -0.118 CHP 17 O    polymer     1 1 141 ? ? ? 
PRD_000222 C93  C93  C  0 1 Y N N 18.185 25.444 20.957 6.120   -6.509  -2.616 CHP 17 C1   polymer     1 1 142 ? ? ? 
PRD_000222 C94  C94  C  0 1 Y N N 18.209 24.195 20.314 4.937   -5.816  -2.795 CHP 17 C2   polymer     1 1 143 ? ? ? 
PRD_000222 C95  C95  C  0 1 Y N N 19.387 23.457 20.221 4.243   -5.927  -3.986 CHP 17 C3   polymer     1 1 144 ? ? ? 
PRD_000222 CL1  CL1  CL 0 0 N N N 19.396 21.874 19.456 2.759   -5.056  -4.211 CHP 17 CL3  polymer     1 1 145 ? ? ? 
PRD_000222 C96  C96  C  0 1 Y N N 20.565 23.959 20.764 4.735   -6.736  -5.001 CHP 17 C4   polymer     1 1 146 ? ? ? 
PRD_000222 O29  O29  O  0 1 N N N 21.716 23.214 20.732 4.055   -6.848  -6.173 CHP 17 O4   polymer     1 1 147 ? ? ? 
PRD_000222 C97  C97  C  0 1 Y N N 20.570 25.197 21.389 5.921   -7.431  -4.818 CHP 17 C5   polymer     1 1 148 ? ? ? 
PRD_000222 C98  C98  C  0 1 Y N N 19.402 25.945 21.457 6.614   -7.312  -3.628 CHP 17 C6   polymer     1 1 149 ? ? ? 
PRD_000222 C99  C99  C  0 1 N N S 25.703 15.131 13.675 -7.953  -1.806  -2.618 MAN 18 C1   non-polymer 2 2 150 ? ? ? 
PRD_000222 C100 C100 C  0 1 N N S 26.349 15.265 12.275 -7.176  -1.826  -3.937 MAN 18 C2   non-polymer 2 2 151 ? ? ? 
PRD_000222 C101 C101 C  0 1 N N S 27.771 14.655 12.274 -6.955  -0.387  -4.413 MAN 18 C3   non-polymer 2 2 152 ? ? ? 
PRD_000222 C102 C102 C  0 1 N N S 27.808 13.211 12.834 -8.313  0.309   -4.548 MAN 18 C4   non-polymer 2 2 153 ? ? ? 
PRD_000222 C103 C103 C  0 1 N N R 27.029 13.056 14.180 -9.046  0.246   -3.205 MAN 18 C5   non-polymer 2 2 154 ? ? ? 
PRD_000222 C104 C104 C  0 1 N N N 27.790 13.478 15.458 -10.429 0.886   -3.349 MAN 18 C6   non-polymer 2 2 155 ? ? ? 
PRD_000222 O30  O30  O  0 1 N N N 26.460 16.672 11.910 -7.924  -2.544  -4.921 MAN 18 O2   non-polymer 2 2 156 ? ? ? 
PRD_000222 O31  O31  O  0 1 N N N 28.626 15.487 13.051 -6.295  -0.398  -5.680 MAN 18 O3   non-polymer 2 2 157 ? ? ? 
PRD_000222 O32  O32  O  0 1 N N N 27.232 12.331 11.869 -8.116  1.674   -4.921 MAN 18 O4   non-polymer 2 2 158 ? ? ? 
PRD_000222 O33  O33  O  0 1 N N N 25.734 13.741 14.122 -9.191  -1.118  -2.806 MAN 18 O5   non-polymer 2 2 159 ? ? ? 
PRD_000222 O34  O34  O  0 1 N N N 28.984 12.718 15.637 -11.071 0.923   -2.072 MAN 18 O6   non-polymer 2 2 160 ? ? ? 
PRD_000222 C105 C105 C  0 1 N N S 25.531 17.174 10.916 -7.641  -3.945  -4.958 MAN 19 C1   non-polymer 2 3 161 ? ? ? 
PRD_000222 C106 C106 C  0 1 N N S 26.116 17.008 9.485  -8.298  -4.566  -6.194 MAN 19 C2   non-polymer 2 3 162 ? ? ? 
PRD_000222 C107 C107 C  0 1 N N S 27.157 18.102 9.150  -9.817  -4.401  -6.091 MAN 19 C3   non-polymer 2 3 163 ? ? ? 
PRD_000222 C108 C108 C  0 1 N N S 26.650 19.525 9.472  -10.303 -5.045  -4.789 MAN 19 C4   non-polymer 2 3 164 ? ? ? 
PRD_000222 C109 C109 C  0 1 N N R 26.173 19.618 10.946 -9.569  -4.406  -3.608 MAN 19 C5   non-polymer 2 3 165 ? ? ? 
PRD_000222 C110 C110 C  0 1 N N N 25.462 20.948 11.256 -10.004 -5.085  -2.308 MAN 19 C6   non-polymer 2 3 166 ? ? ? 
PRD_000222 O35  O35  O  0 1 N N N 25.067 17.047 8.522  -7.971  -5.955  -6.260 MAN 19 O2   non-polymer 2 3 167 ? ? ? 
PRD_000222 O36  O36  O  0 1 N N N 27.490 18.035 7.766  -10.443 -5.043  -7.204 MAN 19 O3   non-polymer 2 3 168 ? ? ? 
PRD_000222 O37  O37  O  0 1 N N N 27.711 20.436 9.215  -11.709 -4.835  -4.648 MAN 19 O4   non-polymer 2 3 169 ? ? ? 
PRD_000222 O38  O38  O  0 1 N N N 25.211 18.562 11.228 -8.159  -4.567  -3.781 MAN 19 O5   non-polymer 2 3 170 ? ? ? 
PRD_000222 O39  O39  O  0 1 N N N 24.956 20.920 12.587 -9.409  -4.413  -1.196 MAN 19 O6   non-polymer 2 3 171 ? ? ? 
PRD_000222 C111 C111 C  0 1 N N N 14.111 24.596 27.066 12.865  -2.665  3.291  FA7 20 C1   non-polymer 3 4 172 ? ? ? 
PRD_000222 O40  O40  O  0 1 N N N 14.499 25.280 26.117 12.357  -1.925  4.113  FA7 20 O    non-polymer 3 4 173 ? ? ? 
PRD_000222 C112 C112 C  0 1 N N N 13.386 25.211 28.250 13.953  -3.559  3.686  FA7 20 C2   non-polymer 3 4 174 ? ? ? 
PRD_000222 C113 C113 C  0 1 N N N 13.561 26.407 28.841 14.310  -3.656  4.986  FA7 20 C3   non-polymer 3 4 175 ? ? ? 
PRD_000222 C114 C114 C  0 1 N N N 14.477 27.333 28.521 13.477  -3.043  6.021  FA7 20 C4   non-polymer 3 4 176 ? ? ? 
PRD_000222 C115 C115 C  0 1 N N N 14.599 28.530 29.111 13.802  -3.182  7.308  FA7 20 C5   non-polymer 3 4 177 ? ? ? 
PRD_000222 C116 C116 C  0 1 N N N 15.660 29.532 28.704 12.944  -2.550  8.374  FA7 20 C6   non-polymer 3 4 178 ? ? ? 
PRD_000222 C117 C117 C  0 1 N N N 16.899 29.440 29.613 12.505  -3.619  9.376  FA7 20 C7   non-polymer 3 4 179 ? ? ? 
PRD_000222 C118 C118 C  0 1 N N N 18.045 30.334 29.119 13.731  -4.163  10.112 FA7 20 C8   non-polymer 3 4 180 ? ? ? 
PRD_000222 C119 C119 C  0 1 N N N 16.520 29.826 31.054 11.535  -3.004  10.386 FA7 20 C9   non-polymer 3 4 181 ? ? ? 
PRD_000222 H1   H1   H  0 1 N N N 13.952 22.761 27.896 12.776  -3.303  1.381  ASN 1  H    polymer     1 1 182 ? ? ? 
PRD_000222 H2   H2   H  0 1 N N N 15.920 23.095 25.772 10.678  -1.562  2.391  ASN 1  HA   polymer     1 1 183 ? ? ? 
PRD_000222 H3   H3   H  0 1 N N N 14.602 20.673 27.041 11.335  0.369   0.964  ASN 1  HB2  polymer     1 1 184 ? ? ? 
PRD_000222 H4   H4   H  0 1 N N N 15.731 20.536 25.650 12.561  0.027   2.208  ASN 1  HB3  polymer     1 1 185 ? ? ? 
PRD_000222 H5   H5   H  0 0 N N N 17.234 20.669 29.352 13.861  1.343   0.351  ASN 1  HD21 polymer     1 1 186 ? ? ? 
PRD_000222 H6   H6   H  0 0 N N N 15.557 20.398 29.016 14.531  0.407   -0.873 ASN 1  HD22 polymer     1 1 187 ? ? ? 
PRD_000222 H7   H7   H  0 1 N N N 15.139 23.982 23.935 9.562   -0.560  0.107  AHB 2  H    polymer     1 1 188 ? ? ? 
PRD_000222 H8   H8   H  0 1 N N N 12.987 22.553 22.417 9.656   -2.659  -1.939 AHB 2  HA   polymer     1 1 189 ? ? ? 
PRD_000222 H9   H9   H  0 1 N N N 13.274 24.383 20.700 7.766   -2.716  0.216  AHB 2  HB   polymer     1 1 190 ? ? ? 
PRD_000222 H10  H10  H  0 0 N N N 10.977 26.737 22.230 6.796   -0.346  -0.414 AHB 2  HD21 polymer     1 1 191 ? ? ? 
PRD_000222 H11  H11  H  0 0 N N N 12.143 26.608 20.955 5.421   -0.403  -1.378 AHB 2  HD22 polymer     1 1 192 ? ? ? 
PRD_000222 H12  H12  H  0 1 N N N 13.393 21.768 20.268 9.664   0.589   -1.290 GHP 3  H    polymer     1 1 193 ? ? ? 
PRD_000222 H13  H13  H  0 1 N N N 16.184 20.842 19.845 7.648   1.192   -3.381 GHP 3  HA   polymer     1 1 194 ? ? ? 
PRD_000222 H14  H14  H  0 1 N N N 17.464 20.861 17.813 8.168   1.957   -5.552 GHP 3  HC2  polymer     1 1 195 ? ? ? 
PRD_000222 H15  H15  H  0 1 N N N 18.225 22.317 15.971 9.844   2.315   -7.320 GHP 3  H3   polymer     1 1 196 ? ? ? 
PRD_000222 H16  H16  H  0 1 N N N 16.174 24.964 14.768 12.692  3.222   -7.088 GHP 3  HO4  polymer     1 1 197 ? ? ? 
PRD_000222 H17  H17  H  0 1 N N N 14.496 24.415 16.082 12.968  1.837   -4.444 GHP 3  H5   polymer     1 1 198 ? ? ? 
PRD_000222 H18  H18  H  0 1 N N N 13.737 22.980 17.939 11.286  1.490   -2.680 GHP 3  H6   polymer     1 1 199 ? ? ? 
PRD_000222 H19  H19  H  0 1 N N N 15.939 18.790 20.187 7.411   3.748   -3.615 ORD 4  H    polymer     1 1 200 ? ? ? 
PRD_000222 H20  H20  H  0 1 N N N 13.704 17.110 19.381 8.529   5.615   -1.964 ORD 4  HA   polymer     1 1 201 ? ? ? 
PRD_000222 H21  H21  H  0 1 N N N 16.572 16.457 20.247 8.299   4.135   -0.036 ORD 4  HB2  polymer     1 1 202 ? ? ? 
PRD_000222 H22  H22  H  0 1 N N N 15.235 16.880 21.370 7.180   5.504   0.166  ORD 4  HB3  polymer     1 1 203 ? ? ? 
PRD_000222 H23  H23  H  0 1 N N N 14.009 14.847 20.702 5.347   4.085   -0.806 ORD 4  HG2  polymer     1 1 204 ? ? ? 
PRD_000222 H24  H24  H  0 1 N N N 15.311 14.431 19.535 6.480   2.713   -0.850 ORD 4  HG3  polymer     1 1 205 ? ? ? 
PRD_000222 H25  H25  H  0 1 N N N 16.933 14.216 21.398 6.821   2.976   1.625  ORD 4  HD2  polymer     1 1 206 ? ? ? 
PRD_000222 H26  H26  H  0 1 N N N 15.656 14.675 22.576 5.578   4.250   1.626  ORD 4  HD3  polymer     1 1 207 ? ? ? 
PRD_000222 H27  H27  H  0 1 N N N 15.904 12.299 22.400 5.115   1.501   0.673  ORD 4  HE1  polymer     1 1 208 ? ? ? 
PRD_000222 H28  H28  H  0 1 N N N 14.425 12.747 21.869 4.681   2.067   2.176  ORD 4  HE2  polymer     1 1 209 ? ? ? 
PRD_000222 H29  H29  H  0 1 N N N 17.100 17.297 18.210 6.342   7.037   -0.755 2TL 5  H    polymer     1 1 210 ? ? ? 
PRD_000222 H30  H30  H  0 1 N N N 16.257 16.455 15.445 4.184   6.883   -2.763 2TL 5  HA   polymer     1 1 211 ? ? ? 
PRD_000222 H31  H31  H  0 1 N N N 18.710 15.577 17.073 5.952   8.364   -3.767 2TL 5  HB   polymer     1 1 212 ? ? ? 
PRD_000222 H32  H32  H  0 1 N N N 19.270 14.470 15.099 6.301   10.436  -2.631 2TL 5  HG1  polymer     1 1 213 ? ? ? 
PRD_000222 H33  H33  H  0 0 N N N 18.028 13.262 16.543 3.399   9.780   -2.875 2TL 5  HG21 polymer     1 1 214 ? ? ? 
PRD_000222 H34  H34  H  0 0 N N N 16.741 14.119 17.457 4.423   10.255  -4.252 2TL 5  HG22 polymer     1 1 215 ? ? ? 
PRD_000222 H35  H35  H  0 0 N N N 16.575 13.876 15.685 3.551   8.704   -4.285 2TL 5  HG23 polymer     1 1 216 ? ? ? 
PRD_000222 H36  H36  H  0 1 N N N 17.291 17.653 13.807 2.366   8.631   -2.145 D4P 6  H    polymer     1 1 217 ? ? ? 
PRD_000222 H37  H37  H  0 1 N N N 19.407 19.618 14.605 2.178   8.428   0.784  D4P 6  HA   polymer     1 1 218 ? ? ? 
PRD_000222 H38  H38  H  0 1 N Y N 18.199 17.598 11.594 2.375   10.175  2.359  D4P 6  H1   polymer     1 1 219 ? ? ? 
PRD_000222 H39  H39  H  0 1 N N N 19.766 16.779 9.869  3.058   12.481  2.881  D4P 6  H3   polymer     1 1 220 ? ? ? 
PRD_000222 H40  H40  H  0 1 N N N 23.208 17.659 9.956  4.501   14.474  1.167  D4P 6  H4   polymer     1 1 221 ? ? ? 
PRD_000222 H41  H41  H  0 1 N N N 22.971 18.865 11.785 3.184   13.381  -1.295 D4P 6  H5   polymer     1 1 222 ? ? ? 
PRD_000222 H42  H42  H  0 1 N N N 21.431 19.655 13.532 2.510   11.070  -1.809 D4P 6  H6   polymer     1 1 223 ? ? ? 
PRD_000222 H43  H43  H  0 1 N N N 19.548 21.710 13.600 -0.110  9.385   1.527  GHP 7  H    polymer     1 1 224 ? ? ? 
PRD_000222 H44  H44  H  0 1 N N N 17.197 23.022 12.651 -1.973  8.476   -0.562 GHP 7  HA   polymer     1 1 225 ? ? ? 
PRD_000222 H45  H45  H  0 1 N N N 20.060 21.818 10.423 -3.470  9.809   -1.808 GHP 7  HC2  polymer     1 1 226 ? ? ? 
PRD_000222 H46  H46  H  0 1 N N N 19.718 21.338 8.025  -4.185  12.041  -2.559 GHP 7  H3   polymer     1 1 227 ? ? ? 
PRD_000222 H47  H47  H  0 1 N N N 16.570 21.830 6.472  -4.263  14.627  -1.043 GHP 7  HO4  polymer     1 1 228 ? ? ? 
PRD_000222 H48  H48  H  0 1 N N N 15.627 22.556 8.354  -1.846  13.826  0.540  GHP 7  H5   polymer     1 1 229 ? ? ? 
PRD_000222 H49  H49  H  0 1 N N N 15.959 23.045 10.751 -1.143  11.590  1.291  GHP 7  H6   polymer     1 1 230 ? ? ? 
PRD_000222 H50  H50  H  0 1 N N N 17.380 25.153 12.461 -4.366  8.470   0.409  ALO 8  H    polymer     1 1 231 ? ? ? 
PRD_000222 H51  H51  H  0 1 N N N 19.563 26.808 11.901 -3.994  7.562   3.192  ALO 8  HA   polymer     1 1 232 ? ? ? 
PRD_000222 H52  H52  H  0 1 N N N 17.202 27.413 11.894 -5.944  9.800   2.477  ALO 8  HB   polymer     1 1 233 ? ? ? 
PRD_000222 H53  H53  H  0 0 N N N 17.225 29.653 12.927 -3.589  10.557  2.640  ALO 8  HG21 polymer     1 1 234 ? ? ? 
PRD_000222 H54  H54  H  0 0 N N N 18.718 29.227 13.828 -4.549  11.153  4.016  ALO 8  HG22 polymer     1 1 235 ? ? ? 
PRD_000222 H55  H55  H  0 0 N N N 18.748 29.321 12.035 -3.447  9.772   4.232  ALO 8  HG23 polymer     1 1 236 ? ? ? 
PRD_000222 H56  H56  H  0 1 N N N 16.186 27.931 13.922 -6.704  8.314   4.187  ALO 8  HG1  polymer     1 1 237 ? ? ? 
PRD_000222 H57  H57  H  0 1 N N N 18.528 25.977 15.267 -6.169  6.492   4.023  PHE 9  H    polymer     1 1 238 ? ? ? 
PRD_000222 H58  H58  H  0 1 N N N 20.733 27.377 16.525 -8.439  6.058   2.599  PHE 9  HA   polymer     1 1 239 ? ? ? 
PRD_000222 H59  H59  H  0 1 N N N 18.753 25.313 17.573 -7.070  5.732   0.558  PHE 9  HB2  polymer     1 1 240 ? ? ? 
PRD_000222 H60  H60  H  0 1 N N N 19.880 26.274 18.589 -6.222  4.377   1.340  PHE 9  HB3  polymer     1 1 241 ? ? ? 
PRD_000222 H61  H61  H  0 1 N N N 19.586 28.844 18.580 -9.754  5.515   0.797  PHE 9  HD1  polymer     1 1 242 ? ? ? 
PRD_000222 H62  H62  H  0 1 N N N 16.617 26.152 17.055 -6.987  2.270   0.805  PHE 9  HD2  polymer     1 1 243 ? ? ? 
PRD_000222 H63  H63  H  0 1 N N N 17.858 30.589 18.854 -11.548 3.984   0.091  PHE 9  HE1  polymer     1 1 244 ? ? ? 
PRD_000222 H64  H64  H  0 1 N N N 14.891 27.899 17.333 -8.781  0.738   0.099  PHE 9  HE2  polymer     1 1 245 ? ? ? 
PRD_000222 H65  H65  H  0 1 N N N 15.513 30.115 18.234 -11.062 1.594   -0.254 PHE 9  HZ   polymer     1 1 246 ? ? ? 
PRD_000222 H66  H66  H  0 1 N N N 20.368 23.920 15.615 -8.844  3.224   2.483  ORD 10 H    polymer     1 1 247 ? ? ? 
PRD_000222 H67  H67  H  0 1 N N N 23.056 23.229 16.733 -9.276  2.487   5.072  ORD 10 HA   polymer     1 1 248 ? ? ? 
PRD_000222 H68  H68  H  0 1 N N N 23.783 22.383 14.492 -6.976  3.046   5.679  ORD 10 HB2  polymer     1 1 249 ? ? ? 
PRD_000222 H69  H69  H  0 1 N N N 22.312 23.102 13.753 -7.181  1.281   5.789  ORD 10 HB3  polymer     1 1 250 ? ? ? 
PRD_000222 H70  H70  H  0 1 N N N 23.157 25.373 14.351 -6.144  0.983   3.591  ORD 10 HG2  polymer     1 1 251 ? ? ? 
PRD_000222 H71  H71  H  0 1 N N N 24.652 24.621 15.004 -6.040  2.746   3.368  ORD 10 HG3  polymer     1 1 252 ? ? ? 
PRD_000222 H72  H72  H  0 1 N N N 25.233 23.748 12.784 -4.547  2.908   5.340  ORD 10 HD2  polymer     1 1 253 ? ? ? 
PRD_000222 H73  H73  H  0 1 N N N 23.684 24.352 12.106 -4.650  1.145   5.564  ORD 10 HD3  polymer     1 1 254 ? ? ? 
PRD_000222 H74  H74  H  0 1 N N N 25.495 25.863 11.690 -3.625  2.464   3.136  ORD 10 HE1  polymer     1 1 255 ? ? ? 
PRD_000222 H75  H75  H  0 1 N N N 24.395 26.568 12.670 -2.687  1.770   4.322  ORD 10 HE2  polymer     1 1 256 ? ? ? 
PRD_000222 H76  H76  H  0 1 N N N 22.736 21.177 17.615 -8.446  -0.219  5.341  D4P 11 H    polymer     1 1 257 ? ? ? 
PRD_000222 H77  H77  H  0 1 N N N 20.653 19.403 16.533 -10.094 -1.638  3.700  D4P 11 HA   polymer     1 1 258 ? ? ? 
PRD_000222 H78  H78  H  0 1 N Y N 20.818 17.022 16.010 -6.703  -0.403  2.806  D4P 11 H1   polymer     1 1 259 ? ? ? 
PRD_000222 H79  H79  H  0 1 N N N 21.957 15.396 14.557 -5.898  -0.251  0.485  D4P 11 H3   polymer     1 1 260 ? ? ? 
PRD_000222 H80  H80  H  0 1 N N N 25.433 17.899 14.464 -9.453  -2.199  -0.868 D4P 11 H5   polymer     1 1 261 ? ? ? 
PRD_000222 H81  H81  H  0 1 N N N 24.308 19.520 15.941 -10.247 -2.355  1.457  D4P 11 H6   polymer     1 1 262 ? ? ? 
PRD_000222 H82  H82  H  0 1 N N N 19.569 18.604 18.152 -8.719  -3.998  2.930  2TL 12 H    polymer     1 1 263 ? ? ? 
PRD_000222 H83  H83  H  0 1 N N N 20.962 17.970 20.752 -8.308  -5.394  5.222  2TL 12 HA   polymer     1 1 264 ? ? ? 
PRD_000222 H84  H84  H  0 1 N N N 18.796 16.354 19.303 -5.733  -5.117  5.570  2TL 12 HB   polymer     1 1 265 ? ? ? 
PRD_000222 H85  H85  H  0 1 N N N 19.026 14.960 21.156 -7.384  -4.336  7.110  2TL 12 HG1  polymer     1 1 266 ? ? ? 
PRD_000222 H86  H86  H  0 0 N N N 20.382 14.459 19.416 -6.466  -2.536  4.119  2TL 12 HG21 polymer     1 1 267 ? ? ? 
PRD_000222 H87  H87  H  0 0 N N N 21.074 15.827 18.481 -4.975  -2.765  5.064  2TL 12 HG22 polymer     1 1 268 ? ? ? 
PRD_000222 H88  H88  H  0 0 N N N 21.616 15.527 20.167 -5.265  -3.747  3.607  2TL 12 HG23 polymer     1 1 269 ? ? ? 
PRD_000222 H89  H89  H  0 1 N N N 20.123 19.097 22.433 -5.844  -6.863  4.865  D4P 13 H    polymer     1 1 270 ? ? ? 
PRD_000222 H90  H90  H  0 1 N N N 17.701 20.701 22.141 -6.389  -8.680  2.932  D4P 13 HA   polymer     1 1 271 ? ? ? 
PRD_000222 H91  H91  H  0 1 N Y N 18.437 18.240 24.979 -6.697  -8.800  0.628  D4P 13 H1   polymer     1 1 272 ? ? ? 
PRD_000222 H92  H92  H  0 1 N N N 16.640 16.927 26.048 -6.672  -7.739  -1.593 D4P 13 H3   polymer     1 1 273 ? ? ? 
PRD_000222 H93  H93  H  0 1 N N N 13.275 17.166 24.950 -6.434  -4.839  -2.315 D4P 13 H4   polymer     1 1 274 ? ? ? 
PRD_000222 H94  H94  H  0 1 N N N 13.780 18.628 23.355 -4.674  -4.342  0.061  D4P 13 H5   polymer     1 1 275 ? ? ? 
PRD_000222 H95  H95  H  0 1 N N N 15.573 19.921 22.264 -4.712  -5.406  2.280  D4P 13 H6   polymer     1 1 276 ? ? ? 
PRD_000222 H96  H96  H  0 1 N N N 17.866 22.629 23.380 -3.948  -9.153  1.490  GLY 14 H    polymer     1 1 277 ? ? ? 
PRD_000222 H97  H97  H  0 1 N N N 20.094 22.813 25.290 -1.837  -8.664  3.498  GLY 14 HA2  polymer     1 1 278 ? ? ? 
PRD_000222 H98  H98  H  0 1 N N N 20.455 23.460 23.654 -2.294  -10.368 3.247  GLY 14 HA3  polymer     1 1 279 ? ? ? 
PRD_000222 H99  H99  H  0 1 N N N 17.573 23.888 25.750 0.375   -9.733  2.604  LEU 15 H    polymer     1 1 280 ? ? ? 
PRD_000222 H100 H100 H  0 1 N N N 16.865 25.588 27.056 0.698   -10.650 0.026  LEU 15 HA   polymer     1 1 281 ? ? ? 
PRD_000222 H101 H101 H  0 1 N N N 19.813 26.163 27.327 1.000   -8.540  -1.324 LEU 15 HB2  polymer     1 1 282 ? ? ? 
PRD_000222 H102 H102 H  0 1 N N N 18.521 26.939 28.304 -0.683  -8.816  -0.815 LEU 15 HB3  polymer     1 1 283 ? ? ? 
PRD_000222 H103 H103 H  0 1 N N N 19.450 25.360 29.700 -0.280  -7.304  1.154  LEU 15 HG   polymer     1 1 284 ? ? ? 
PRD_000222 H104 H104 H  0 0 N N N 17.780 23.578 30.100 2.391   -6.939  -0.268 LEU 15 HD11 polymer     1 1 285 ? ? ? 
PRD_000222 H105 H105 H  0 0 N N N 17.032 25.186 29.815 1.771   -5.810  0.961  LEU 15 HD12 polymer     1 1 286 ? ? ? 
PRD_000222 H106 H106 H  0 0 N N N 17.024 23.948 28.513 2.119   -7.499  1.399  LEU 15 HD13 polymer     1 1 287 ? ? ? 
PRD_000222 H107 H107 H  0 0 N N N 19.907 22.983 29.170 -1.301  -6.446  -0.936 LEU 15 HD21 polymer     1 1 288 ? ? ? 
PRD_000222 H108 H108 H  0 0 N N N 19.434 23.291 27.464 -0.284  -5.205  -0.166 LEU 15 HD22 polymer     1 1 289 ? ? ? 
PRD_000222 H109 H109 H  0 0 N N N 20.861 24.127 28.166 0.319   -6.096  -1.584 LEU 15 HD23 polymer     1 1 290 ? ? ? 
PRD_000222 H110 H110 H  0 1 N N N 15.581 26.646 25.608 2.869   -9.066  -1.049 DAL 16 H    polymer     1 1 291 ? ? ? 
PRD_000222 H111 H111 H  0 1 N N N 16.388 29.294 24.590 5.041   -9.864  0.399  DAL 16 HA   polymer     1 1 292 ? ? ? 
PRD_000222 H112 H112 H  0 1 N N N 13.973 29.291 23.890 4.395   -8.946  2.469  DAL 16 HB1  polymer     1 1 293 ? ? ? 
PRD_000222 H113 H113 H  0 1 N N N 13.854 27.573 24.400 5.483   -7.695  1.821  DAL 16 HB2  polymer     1 1 294 ? ? ? 
PRD_000222 H114 H114 H  0 1 N N N 14.200 28.849 25.616 3.719   -7.481  1.718  DAL 16 HB3  polymer     1 1 295 ? ? ? 
PRD_000222 H115 H115 H  0 1 N N N 17.238 26.367 23.260 6.459   -7.131  0.655  CHP 17 H    polymer     1 1 296 ? ? ? 
PRD_000222 H116 H116 H  0 1 N N N 17.007 27.171 20.458 7.897   -6.737  -1.454 CHP 17 HA   polymer     1 1 297 ? ? ? 
PRD_000222 H117 H117 H  0 1 N N N 17.300 23.801 19.885 4.556   -5.187  -2.005 CHP 17 HC2  polymer     1 1 298 ? ? ? 
PRD_000222 H118 H118 H  0 1 N N N 22.421 23.701 21.142 4.310   -6.195  -6.839 CHP 17 HO4  polymer     1 1 299 ? ? ? 
PRD_000222 H119 H119 H  0 1 N N N 21.482 25.579 21.823 6.306   -8.061  -5.606 CHP 17 H5   polymer     1 1 300 ? ? ? 
PRD_000222 H120 H120 H  0 1 N N N 19.428 26.929 21.902 7.540   -7.849  -3.487 CHP 17 H6   polymer     1 1 301 ? ? ? 
PRD_000222 H121 H121 H  0 1 N N N 26.254 15.767 14.383 -8.150  -2.829  -2.297 MAN 18 H1   non-polymer 2 2 302 ? ? ? 
PRD_000222 H122 H122 H  0 1 N N N 25.729 14.729 11.541 -6.212  -2.312  -3.785 MAN 18 H2   non-polymer 2 2 303 ? ? ? 
PRD_000222 H123 H123 H  0 1 N N N 28.128 14.626 11.234 -6.343  0.147   -3.686 MAN 18 H3   non-polymer 2 2 304 ? ? ? 
PRD_000222 H124 H124 H  0 1 N N N 28.858 12.936 13.012 -8.907  -0.196  -5.311 MAN 18 H4   non-polymer 2 2 305 ? ? ? 
PRD_000222 H125 H125 H  0 1 N N N 26.821 11.981 14.288 -8.472  0.786   -2.453 MAN 18 H5   non-polymer 2 2 306 ? ? ? 
PRD_000222 H126 H126 H  0 1 N N N 28.054 14.543 15.380 -10.321 1.901   -3.730 MAN 18 H61  non-polymer 2 2 307 ? ? ? 
PRD_000222 H127 H127 H  0 1 N N N 27.136 13.325 16.329 -11.031 0.299   -4.042 MAN 18 H62  non-polymer 2 2 308 ? ? ? 
PRD_000222 H128 H128 H  0 1 N N N 29.503 15.122 13.058 -6.123  0.482   -6.042 MAN 18 HO3  non-polymer 2 2 309 ? ? ? 
PRD_000222 H129 H129 H  0 1 N N N 27.249 11.441 12.201 -8.936  2.176   -5.025 MAN 18 HO4  non-polymer 2 2 310 ? ? ? 
PRD_000222 H130 H130 H  0 1 N N N 29.425 13.002 16.429 -11.983 1.241   -2.101 MAN 18 HO6  non-polymer 2 2 311 ? ? ? 
PRD_000222 H131 H131 H  0 1 N N N 24.606 16.580 10.965 -6.562  -4.096  -5.005 MAN 19 H1   non-polymer 2 3 312 ? ? ? 
PRD_000222 H132 H132 H  0 1 N N N 26.622 16.033 9.439  -7.936  -4.062  -7.090 MAN 19 H2   non-polymer 2 3 313 ? ? ? 
PRD_000222 H133 H133 H  0 1 N N N 28.056 17.914 9.756  -10.070 -3.341  -6.090 MAN 19 H3   non-polymer 2 3 314 ? ? ? 
PRD_000222 H134 H134 H  0 1 N N N 25.795 19.746 8.817  -10.094 -6.115  -4.812 MAN 19 H4   non-polymer 2 3 315 ? ? ? 
PRD_000222 H135 H135 H  0 1 N N N 27.046 19.518 11.607 -9.810  -3.344  -3.562 MAN 19 H5   non-polymer 2 3 316 ? ? ? 
PRD_000222 H136 H136 H  0 1 N N N 26.177 21.778 11.153 -11.090 -5.040  -2.221 MAN 19 H61  non-polymer 2 3 317 ? ? ? 
PRD_000222 H137 H137 H  0 1 N N N 24.630 21.091 10.551 -9.683  -6.127  -2.317 MAN 19 H62  non-polymer 2 3 318 ? ? ? 
PRD_000222 H138 H138 H  0 1 N N N 25.432 16.945 7.651  -7.023  -6.134  -6.322 MAN 19 HO2  non-polymer 2 3 319 ? ? ? 
PRD_000222 H139 H139 H  0 1 N N N 28.129 18.707 7.561  -10.176 -4.689  -8.064 MAN 19 HO3  non-polymer 2 3 320 ? ? ? 
PRD_000222 H140 H140 H  0 1 N N N 27.423 21.321 9.406  -12.237 -5.210  -5.366 MAN 19 HO4  non-polymer 2 3 321 ? ? ? 
PRD_000222 H141 H141 H  0 1 N N N 24.518 21.741 12.777 -9.642  -4.791  -0.337 MAN 19 HO6  non-polymer 2 3 322 ? ? ? 
PRD_000222 H142 H142 H  0 1 N N N 12.612 24.595 28.684 14.472  -4.141  2.939  FA7 20 H2   non-polymer 3 4 323 ? ? ? 
PRD_000222 H143 H143 H  0 1 N N N 12.895 26.646 29.657 15.209  -4.187  5.261  FA7 20 H3   non-polymer 3 4 324 ? ? ? 
PRD_000222 H144 H144 H  0 1 N N N 15.169 27.096 27.727 12.600  -2.477  5.744  FA7 20 H4   non-polymer 3 4 325 ? ? ? 
PRD_000222 H145 H145 H  0 1 N N N 13.916 28.790 29.906 14.678  -3.748  7.585  FA7 20 H5   non-polymer 3 4 326 ? ? ? 
PRD_000222 H146 H146 H  0 1 N N N 15.962 29.331 27.666 13.516  -1.780  8.892  FA7 20 H61  non-polymer 3 4 327 ? ? ? 
PRD_000222 H147 H147 H  0 1 N N N 15.240 30.546 28.774 12.064  -2.101  7.913  FA7 20 H62  non-polymer 3 4 328 ? ? ? 
PRD_000222 H148 H148 H  0 1 N N N 17.249 28.397 29.615 12.010  -4.433  8.846  FA7 20 H7   non-polymer 3 4 329 ? ? ? 
PRD_000222 H149 H149 H  0 1 N N N 18.906 30.236 29.797 14.422  -4.601  9.392  FA7 20 H81  non-polymer 3 4 330 ? ? ? 
PRD_000222 H150 H150 H  0 1 N N N 18.340 30.025 28.105 14.226  -3.349  10.643 FA7 20 H82  non-polymer 3 4 331 ? ? ? 
PRD_000222 H151 H151 H  0 1 N N N 17.711 31.382 29.100 13.418  -4.925  10.826 FA7 20 H83  non-polymer 3 4 332 ? ? ? 
PRD_000222 H152 H152 H  0 1 N N N 17.409 29.758 31.698 10.661  -2.617  9.862  FA7 20 H91  non-polymer 3 4 333 ? ? ? 
PRD_000222 H153 H153 H  0 1 N N N 16.135 30.856 31.068 11.222  -3.766  11.100 FA7 20 H92  non-polymer 3 4 334 ? ? ? 
PRD_000222 H154 H154 H  0 1 N N N 15.745 29.139 31.426 12.030  -2.191  10.917 FA7 20 H93  non-polymer 3 4 335 ? ? ? 
# 
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_000222 N1   C1   SING N N 1   
PRD_000222 N1   H1   SING N N 2   
PRD_000222 C1   C2   SING N N 3   
PRD_000222 C1   C3   SING N N 4   
PRD_000222 C1   H2   SING N N 5   
PRD_000222 C2   O1   DOUB N N 6   
PRD_000222 C3   C4   SING N N 7   
PRD_000222 C3   H3   SING N N 8   
PRD_000222 C3   H4   SING N N 9   
PRD_000222 C4   O2   DOUB N N 10  
PRD_000222 C4   N2   SING N N 11  
PRD_000222 N2   H5   SING N N 12  
PRD_000222 N2   H6   SING N N 13  
PRD_000222 N3   C5   SING N N 14  
PRD_000222 N3   H7   SING N N 15  
PRD_000222 C5   C6   SING N N 16  
PRD_000222 C5   C8   SING N N 17  
PRD_000222 C5   H8   SING N N 18  
PRD_000222 C6   O3   SING N N 19  
PRD_000222 C6   C7   SING N N 20  
PRD_000222 C6   H9   SING N N 21  
PRD_000222 C7   O4   DOUB N N 22  
PRD_000222 C7   N4   SING N N 23  
PRD_000222 N4   H10  SING N N 24  
PRD_000222 N4   H11  SING N N 25  
PRD_000222 C8   O5   DOUB N N 26  
PRD_000222 N5   C9   SING N N 27  
PRD_000222 N5   H12  SING N N 28  
PRD_000222 C9   C10  SING N N 29  
PRD_000222 C9   C11  SING N N 30  
PRD_000222 C9   H13  SING N N 31  
PRD_000222 C10  O6   DOUB N N 32  
PRD_000222 C11  C12  DOUB Y N 33  
PRD_000222 C11  C16  SING Y N 34  
PRD_000222 C12  C13  SING Y N 35  
PRD_000222 C12  H14  SING N N 36  
PRD_000222 C13  C14  DOUB Y N 37  
PRD_000222 C13  H15  SING N N 38  
PRD_000222 C14  O7   SING N N 39  
PRD_000222 C14  C15  SING Y N 40  
PRD_000222 O7   H16  SING N N 41  
PRD_000222 C15  C16  DOUB Y N 42  
PRD_000222 C15  H17  SING N N 43  
PRD_000222 C16  H18  SING N N 44  
PRD_000222 N6   C17  SING N N 45  
PRD_000222 C17  C18  SING N N 46  
PRD_000222 C17  C21  SING N N 47  
PRD_000222 C18  C19  SING N N 48  
PRD_000222 C19  C20  SING N N 49  
PRD_000222 C20  N7   SING N N 50  
PRD_000222 C21  O8   DOUB N N 51  
PRD_000222 N6   H19  SING N N 52  
PRD_000222 C17  H20  SING N N 53  
PRD_000222 C18  H21  SING N N 54  
PRD_000222 C18  H22  SING N N 55  
PRD_000222 C19  H23  SING N N 56  
PRD_000222 C19  H24  SING N N 57  
PRD_000222 C20  H25  SING N N 58  
PRD_000222 C20  H26  SING N N 59  
PRD_000222 N7   H27  SING N N 60  
PRD_000222 N7   H28  SING N N 61  
PRD_000222 N8   C22  SING N N 62  
PRD_000222 C22  C23  SING N N 63  
PRD_000222 C22  C25  SING N N 64  
PRD_000222 C23  O9   SING N N 65  
PRD_000222 C23  C24  SING N N 66  
PRD_000222 C25  O10  DOUB N N 67  
PRD_000222 N8   H29  SING N N 68  
PRD_000222 C22  H30  SING N N 69  
PRD_000222 C23  H31  SING N N 70  
PRD_000222 O9   H32  SING N N 71  
PRD_000222 C24  H33  SING N N 72  
PRD_000222 C24  H34  SING N N 73  
PRD_000222 C24  H35  SING N N 74  
PRD_000222 N9   C26  SING N N 75  
PRD_000222 N9   H36  SING N N 76  
PRD_000222 C26  C27  SING N N 77  
PRD_000222 C26  C28  SING N N 78  
PRD_000222 C26  H37  SING N N 79  
PRD_000222 C27  O11  DOUB N N 80  
PRD_000222 C28  C29  DOUB Y N 81  
PRD_000222 C28  C33  SING Y N 82  
PRD_000222 C29  C30  SING Y N 83  
PRD_000222 C29  H38  SING N N 84  
PRD_000222 C30  C31  DOUB Y N 85  
PRD_000222 C30  H39  SING N N 86  
PRD_000222 C31  O12  SING N N 87  
PRD_000222 C31  C32  SING Y N 88  
PRD_000222 O12  H40  SING N N 89  
PRD_000222 C32  C33  DOUB Y N 90  
PRD_000222 C32  H41  SING N N 91  
PRD_000222 C33  H42  SING N N 92  
PRD_000222 N10  C34  SING N N 93  
PRD_000222 N10  H43  SING N N 94  
PRD_000222 C34  C35  SING N N 95  
PRD_000222 C34  C36  SING N N 96  
PRD_000222 C34  H44  SING N N 97  
PRD_000222 C35  O13  DOUB N N 98  
PRD_000222 C36  C37  DOUB Y N 99  
PRD_000222 C36  C41  SING Y N 100 
PRD_000222 C37  C38  SING Y N 101 
PRD_000222 C37  H45  SING N N 102 
PRD_000222 C38  C39  DOUB Y N 103 
PRD_000222 C38  H46  SING N N 104 
PRD_000222 C39  O14  SING N N 105 
PRD_000222 C39  C40  SING Y N 106 
PRD_000222 O14  H47  SING N N 107 
PRD_000222 C40  C41  DOUB Y N 108 
PRD_000222 C40  H48  SING N N 109 
PRD_000222 C41  H49  SING N N 110 
PRD_000222 N11  C42  SING N N 111 
PRD_000222 N11  H50  SING N N 112 
PRD_000222 C42  C43  SING N N 113 
PRD_000222 C42  C45  SING N N 114 
PRD_000222 C42  H51  SING N N 115 
PRD_000222 C43  C44  SING N N 116 
PRD_000222 C43  O15  SING N N 117 
PRD_000222 C43  H52  SING N N 118 
PRD_000222 C44  H53  SING N N 119 
PRD_000222 C44  H54  SING N N 120 
PRD_000222 C44  H55  SING N N 121 
PRD_000222 O15  H56  SING N N 122 
PRD_000222 C45  O16  DOUB N N 123 
PRD_000222 N12  C46  SING N N 124 
PRD_000222 N12  H57  SING N N 125 
PRD_000222 C46  C47  SING N N 126 
PRD_000222 C46  C48  SING N N 127 
PRD_000222 C46  H58  SING N N 128 
PRD_000222 C47  O17  DOUB N N 129 
PRD_000222 C48  C49  SING N N 130 
PRD_000222 C48  H59  SING N N 131 
PRD_000222 C48  H60  SING N N 132 
PRD_000222 C49  C50  DOUB Y N 133 
PRD_000222 C49  C51  SING Y N 134 
PRD_000222 C50  C52  SING Y N 135 
PRD_000222 C50  H61  SING N N 136 
PRD_000222 C51  C53  DOUB Y N 137 
PRD_000222 C51  H62  SING N N 138 
PRD_000222 C52  C54  DOUB Y N 139 
PRD_000222 C52  H63  SING N N 140 
PRD_000222 C53  C54  SING Y N 141 
PRD_000222 C53  H64  SING N N 142 
PRD_000222 C54  H65  SING N N 143 
PRD_000222 N13  C55  SING N N 144 
PRD_000222 C55  C56  SING N N 145 
PRD_000222 C55  C59  SING N N 146 
PRD_000222 C56  C57  SING N N 147 
PRD_000222 C57  C58  SING N N 148 
PRD_000222 C58  N14  SING N N 149 
PRD_000222 C59  O18  DOUB N N 150 
PRD_000222 N13  H66  SING N N 151 
PRD_000222 C55  H67  SING N N 152 
PRD_000222 C56  H68  SING N N 153 
PRD_000222 C56  H69  SING N N 154 
PRD_000222 C57  H70  SING N N 155 
PRD_000222 C57  H71  SING N N 156 
PRD_000222 C58  H72  SING N N 157 
PRD_000222 C58  H73  SING N N 158 
PRD_000222 N14  H74  SING N N 159 
PRD_000222 N14  H75  SING N N 160 
PRD_000222 N15  C60  SING N N 161 
PRD_000222 N15  H76  SING N N 162 
PRD_000222 C60  C61  SING N N 163 
PRD_000222 C60  C62  SING N N 164 
PRD_000222 C60  H77  SING N N 165 
PRD_000222 C61  O19  DOUB N N 166 
PRD_000222 C62  C63  DOUB Y N 167 
PRD_000222 C62  C67  SING Y N 168 
PRD_000222 C63  C64  SING Y N 169 
PRD_000222 C63  H78  SING N N 170 
PRD_000222 C64  C65  DOUB Y N 171 
PRD_000222 C64  H79  SING N N 172 
PRD_000222 C65  O20  SING N N 173 
PRD_000222 C65  C66  SING Y N 174 
PRD_000222 C66  C67  DOUB Y N 175 
PRD_000222 C66  H80  SING N N 176 
PRD_000222 C67  H81  SING N N 177 
PRD_000222 N16  C68  SING N N 178 
PRD_000222 C68  C69  SING N N 179 
PRD_000222 C68  C71  SING N N 180 
PRD_000222 C69  O21  SING N N 181 
PRD_000222 C69  C70  SING N N 182 
PRD_000222 C71  O22  DOUB N N 183 
PRD_000222 N16  H82  SING N N 184 
PRD_000222 C68  H83  SING N N 185 
PRD_000222 C69  H84  SING N N 186 
PRD_000222 O21  H85  SING N N 187 
PRD_000222 C70  H86  SING N N 188 
PRD_000222 C70  H87  SING N N 189 
PRD_000222 C70  H88  SING N N 190 
PRD_000222 N17  C72  SING N N 191 
PRD_000222 N17  H89  SING N N 192 
PRD_000222 C72  C73  SING N N 193 
PRD_000222 C72  C74  SING N N 194 
PRD_000222 C72  H90  SING N N 195 
PRD_000222 C73  O23  DOUB N N 196 
PRD_000222 C74  C75  DOUB Y N 197 
PRD_000222 C74  C79  SING Y N 198 
PRD_000222 C75  C76  SING Y N 199 
PRD_000222 C75  H91  SING N N 200 
PRD_000222 C76  C77  DOUB Y N 201 
PRD_000222 C76  H92  SING N N 202 
PRD_000222 C77  O24  SING N N 203 
PRD_000222 C77  C78  SING Y N 204 
PRD_000222 O24  H93  SING N N 205 
PRD_000222 C78  C79  DOUB Y N 206 
PRD_000222 C78  H94  SING N N 207 
PRD_000222 C79  H95  SING N N 208 
PRD_000222 N18  C80  SING N N 209 
PRD_000222 N18  H96  SING N N 210 
PRD_000222 C80  C81  SING N N 211 
PRD_000222 C80  H97  SING N N 212 
PRD_000222 C80  H98  SING N N 213 
PRD_000222 C81  O25  DOUB N N 214 
PRD_000222 N19  C82  SING N N 215 
PRD_000222 N19  H99  SING N N 216 
PRD_000222 C82  C83  SING N N 217 
PRD_000222 C82  C84  SING N N 218 
PRD_000222 C82  H100 SING N N 219 
PRD_000222 C83  O26  DOUB N N 220 
PRD_000222 C84  C85  SING N N 221 
PRD_000222 C84  H101 SING N N 222 
PRD_000222 C84  H102 SING N N 223 
PRD_000222 C85  C86  SING N N 224 
PRD_000222 C85  C87  SING N N 225 
PRD_000222 C85  H103 SING N N 226 
PRD_000222 C86  H104 SING N N 227 
PRD_000222 C86  H105 SING N N 228 
PRD_000222 C86  H106 SING N N 229 
PRD_000222 C87  H107 SING N N 230 
PRD_000222 C87  H108 SING N N 231 
PRD_000222 C87  H109 SING N N 232 
PRD_000222 N20  C88  SING N N 233 
PRD_000222 N20  H110 SING N N 234 
PRD_000222 C88  C89  SING N N 235 
PRD_000222 C88  C90  SING N N 236 
PRD_000222 C88  H111 SING N N 237 
PRD_000222 C89  H112 SING N N 238 
PRD_000222 C89  H113 SING N N 239 
PRD_000222 C89  H114 SING N N 240 
PRD_000222 C90  O27  DOUB N N 241 
PRD_000222 N21  C91  SING N N 242 
PRD_000222 N21  H115 SING N N 243 
PRD_000222 C91  C92  SING N N 244 
PRD_000222 C91  C93  SING N N 245 
PRD_000222 C91  H116 SING N N 246 
PRD_000222 C92  O28  DOUB N N 247 
PRD_000222 C93  C94  DOUB Y N 248 
PRD_000222 C93  C98  SING Y N 249 
PRD_000222 C94  C95  SING Y N 250 
PRD_000222 C94  H117 SING N N 251 
PRD_000222 C95  CL1  SING N N 252 
PRD_000222 C95  C96  DOUB Y N 253 
PRD_000222 C96  O29  SING N N 254 
PRD_000222 C96  C97  SING Y N 255 
PRD_000222 O29  H118 SING N N 256 
PRD_000222 C97  C98  DOUB Y N 257 
PRD_000222 C97  H119 SING N N 258 
PRD_000222 C98  H120 SING N N 259 
PRD_000222 C99  C100 SING N N 260 
PRD_000222 C99  O33  SING N N 261 
PRD_000222 C99  H121 SING N N 262 
PRD_000222 C100 C101 SING N N 263 
PRD_000222 C100 O30  SING N N 264 
PRD_000222 C100 H122 SING N N 265 
PRD_000222 C101 C102 SING N N 266 
PRD_000222 C101 O31  SING N N 267 
PRD_000222 C101 H123 SING N N 268 
PRD_000222 C102 C103 SING N N 269 
PRD_000222 C102 O32  SING N N 270 
PRD_000222 C102 H124 SING N N 271 
PRD_000222 C103 C104 SING N N 272 
PRD_000222 C103 O33  SING N N 273 
PRD_000222 C103 H125 SING N N 274 
PRD_000222 C104 O34  SING N N 275 
PRD_000222 C104 H126 SING N N 276 
PRD_000222 C104 H127 SING N N 277 
PRD_000222 O31  H128 SING N N 278 
PRD_000222 O32  H129 SING N N 279 
PRD_000222 O34  H130 SING N N 280 
PRD_000222 C105 C106 SING N N 281 
PRD_000222 C105 O38  SING N N 282 
PRD_000222 C105 H131 SING N N 283 
PRD_000222 C106 C107 SING N N 284 
PRD_000222 C106 O35  SING N N 285 
PRD_000222 C106 H132 SING N N 286 
PRD_000222 C107 C108 SING N N 287 
PRD_000222 C107 O36  SING N N 288 
PRD_000222 C107 H133 SING N N 289 
PRD_000222 C108 C109 SING N N 290 
PRD_000222 C108 O37  SING N N 291 
PRD_000222 C108 H134 SING N N 292 
PRD_000222 C109 C110 SING N N 293 
PRD_000222 C109 O38  SING N N 294 
PRD_000222 C109 H135 SING N N 295 
PRD_000222 C110 O39  SING N N 296 
PRD_000222 C110 H136 SING N N 297 
PRD_000222 C110 H137 SING N N 298 
PRD_000222 O35  H138 SING N N 299 
PRD_000222 O36  H139 SING N N 300 
PRD_000222 O37  H140 SING N N 301 
PRD_000222 O39  H141 SING N N 302 
PRD_000222 C111 O40  DOUB N N 303 
PRD_000222 C111 C112 SING N N 304 
PRD_000222 C112 C113 DOUB N Z 305 
PRD_000222 C113 C114 SING N N 306 
PRD_000222 C114 C115 DOUB N N 307 
PRD_000222 C115 C116 SING N N 308 
PRD_000222 C116 C117 SING N E 309 
PRD_000222 C117 C118 SING N N 310 
PRD_000222 C117 C119 SING N N 311 
PRD_000222 C112 H142 SING N N 312 
PRD_000222 C113 H143 SING N N 313 
PRD_000222 C114 H144 SING N N 314 
PRD_000222 C115 H145 SING N N 315 
PRD_000222 C116 H146 SING N N 316 
PRD_000222 C116 H147 SING N N 317 
PRD_000222 C117 H148 SING N N 318 
PRD_000222 C118 H149 SING N N 319 
PRD_000222 C118 H150 SING N N 320 
PRD_000222 C118 H151 SING N N 321 
PRD_000222 C119 H152 SING N N 322 
PRD_000222 C119 H153 SING N N 323 
PRD_000222 C119 H154 SING N N 324 
PRD_000222 C2   N3   SING N N 325 
PRD_000222 O3   C92  SING N N 326 
PRD_000222 C8   N5   SING N N 327 
PRD_000222 C10  N6   SING N N 328 
PRD_000222 C21  N8   SING N N 329 
PRD_000222 C25  N9   SING N N 330 
PRD_000222 C27  N10  SING N N 331 
PRD_000222 C35  N11  SING N N 332 
PRD_000222 C45  N12  SING N N 333 
PRD_000222 C47  N13  SING N N 334 
PRD_000222 C59  N15  SING N N 335 
PRD_000222 C61  N16  SING N N 336 
PRD_000222 C71  N17  SING N N 337 
PRD_000222 C73  N18  SING N N 338 
PRD_000222 C83  N20  SING N N 339 
PRD_000222 C90  N21  SING N N 340 
PRD_000222 N1   C111 SING N N 341 
PRD_000222 O20  C99  SING N N 342 
PRD_000222 O30  C105 SING N N 343 
PRD_000222 C81  N19  SING N N 344 
# 
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_000222 InChI            InChI                1.03  
;InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119-/m1/s1
;
PRD_000222 InChIKey         InChI                1.03  KGZHFKDNSAEOJX-JQUNWZKJSA-N 
PRD_000222 SMILES_CANONICAL CACTVS               3.370 "CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)c3ccc(O)cc3)[C@@H](C)O)c4ccc(O)cc4)c5ccc(O)cc5)[C@H](C)O)c6ccc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)cc6)[C@@H](C)O)c9ccc(O)cc9)c%10ccc(O)c(Cl)c%10)C(N)=O" 
PRD_000222 SMILES           CACTVS               3.370 "CC(C)CC=CC=CC(=O)N[CH](CC(N)=O)C(=O)N[CH]1[CH](OC(=O)[CH](NC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CCCN)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CCCN)NC(=O)[CH](NC1=O)c3ccc(O)cc3)[CH](C)O)c4ccc(O)cc4)c5ccc(O)cc5)[CH](C)O)c6ccc(O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)cc6)[CH](C)O)c9ccc(O)cc9)c%10ccc(O)c(Cl)c%10)C(N)=O" 
PRD_000222 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(C)C)c2ccc(cc2)O)[C@@H](C)O)c3ccc(cc3)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CCCN)Cc6ccccc6)[C@H](C)O)c7ccc(cc7)O)c8ccc(cc8)O)[C@@H](C)O)CCCN)c9ccc(cc9)O)NC(=O)[C@H](CC(=O)N)NC(=O)/C=C\C=C\CC(C)C)C(=O)N)c1ccc(c(c1)Cl)O" 
PRD_000222 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(C)C)c2ccc(cc2)O)C(C)O)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CCCN)Cc6ccccc6)C(C)O)c7ccc(cc7)O)c8ccc(cc8)O)C(C)O)CCCN)c9ccc(cc9)O)NC(=O)C(CC(=O)N)NC(=O)C=CC=CCC(C)C)C(=O)N)c1ccc(c(c1)Cl)O" 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000222 
_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        "(2S)-N-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-49-aminocarbonyl-24,42-bis(3-azanylpropyl)-3-(3-chloranyl-4-oxidanyl-phenyl)-21-[4-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-18,39-bis[(1R)-1-oxidanylethyl]-30-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecakis(oxidanylidene)-27-(phenylmethyl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[[(2Z,4E)-7-methylocta-2,4-dienoyl]amino]butanediamide" 
# 
