data_PRDCC_002432
# 
_chem_comp.id                                    PRD_002432 
_chem_comp.name                                  Pam3-SKKKK 
_chem_comp.formula                               "C81 H160 N10 O13 S" 
_chem_comp.formula_weight                        1514.261 
_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_002432 N1   N1   N 0 1 N N N 100.065 95.163  78.217 -0.317  3.370   -1.715  IG7 1 N01  polymer 1 1 1   ? ? ? 
PRD_002432 C1   C1   C 0 1 N N N 101.089 94.490  78.744 -0.591  4.087   -0.607  IG7 1 C02  polymer 1 1 2   ? ? ? 
PRD_002432 C2   C2   C 0 1 N N N 101.316 94.705  80.225 -1.541  5.254   -0.680  IG7 1 C03  polymer 1 1 3   ? ? ? 
PRD_002432 C3   C3   C 0 1 N N N 101.513 96.151  80.547 -1.675  5.890   0.705   IG7 1 C04  polymer 1 1 4   ? ? ? 
PRD_002432 C4   C4   C 0 1 N N N 101.607 96.453  82.035 -2.639  7.076   0.631   IG7 1 C05  polymer 1 1 5   ? ? ? 
PRD_002432 C5   C5   C 0 1 N N N 101.760 97.923  82.331 -2.774  7.711   2.016   IG7 1 C06  polymer 1 1 6   ? ? ? 
PRD_002432 C6   C6   C 0 1 N N N 100.618 98.771  81.826 -3.738  8.897   1.942   IG7 1 C07  polymer 1 1 7   ? ? ? 
PRD_002432 C7   C7   C 0 1 N N N 100.920 100.247 81.781 -3.872  9.533   3.327   IG7 1 C08  polymer 1 1 8   ? ? ? 
PRD_002432 C8   C8   C 0 1 N N N 99.740  101.116 81.428 -4.837  10.718  3.253   IG7 1 C09  polymer 1 1 9   ? ? ? 
PRD_002432 C9   C9   C 0 1 N N N 98.651  101.120 82.468 -4.971  11.354  4.638   IG7 1 C10  polymer 1 1 10  ? ? ? 
PRD_002432 C10  C10  C 0 1 N N N 97.530  102.088 82.192 -5.936  12.539  4.563   IG7 1 C11  polymer 1 1 11  ? ? ? 
PRD_002432 C11  C11  C 0 1 N N N 96.528  102.195 83.313 -6.070  13.175  5.949   IG7 1 C12  polymer 1 1 12  ? ? ? 
PRD_002432 C12  C12  C 0 1 N N N 95.410  103.172 83.060 -7.034  14.360  5.874   IG7 1 C13  polymer 1 1 13  ? ? ? 
PRD_002432 C13  C13  C 0 1 N N N 94.439  103.297 84.206 -7.168  14.996  7.259   IG7 1 C14  polymer 1 1 14  ? ? ? 
PRD_002432 C14  C14  C 0 1 N N N 93.277  104.218 83.940 -8.133  16.182  7.185   IG7 1 C15  polymer 1 1 15  ? ? ? 
PRD_002432 C15  C15  C 0 1 N N N 92.330  104.340 85.103 -8.267  16.817  8.570   IG7 1 C16  polymer 1 1 16  ? ? ? 
PRD_002432 C16  C16  C 0 1 N N N 91.763  103.018 85.558 -9.232  18.003  8.496   IG7 1 C17  polymer 1 1 17  ? ? ? 
PRD_002432 O1   O1   O 0 1 N N N 101.810 93.755  78.074 -0.072  3.792   0.449   IG7 1 O18  polymer 1 1 18  ? ? ? 
PRD_002432 C17  C17  C 0 1 N N N 100.102 100.281 74.394 -3.706  -2.334  0.700   IG7 1 C19  polymer 1 1 19  ? ? ? 
PRD_002432 O2   O2   O 0 1 N N N 100.529 101.571 73.905 -4.893  -3.055  0.276   IG7 1 O20  polymer 1 1 20  ? ? ? 
PRD_002432 C18  C18  C 0 1 N N N 99.916  102.023 72.818 -5.381  -3.976  1.122   IG7 1 C21  polymer 1 1 21  ? ? ? 
PRD_002432 C19  C19  C 0 1 N N N 100.217 103.477 72.587 -6.611  -4.764  0.750   IG7 1 C22  polymer 1 1 22  ? ? ? 
PRD_002432 C20  C20  C 0 1 N N N 99.037  104.359 72.838 -6.954  -5.737  1.880   IG7 1 C23  polymer 1 1 23  ? ? ? 
PRD_002432 C21  C21  C 0 1 N N N 98.487  104.179 74.241 -8.202  -6.537  1.502   IG7 1 C24  polymer 1 1 24  ? ? ? 
PRD_002432 C22  C22  C 0 1 N N N 97.053  104.605 74.409 -8.545  -7.510  2.632   IG7 1 C25  polymer 1 1 25  ? ? ? 
PRD_002432 C23  C23  C 0 1 N N N 96.825  106.089 74.530 -9.793  -8.311  2.254   IG7 1 C26  polymer 1 1 26  ? ? ? 
PRD_002432 C24  C24  C 0 1 N N N 95.363  106.457 74.570 -10.136 -9.284  3.384   IG7 1 C27  polymer 1 1 27  ? ? ? 
PRD_002432 C25  C25  C 0 1 N N N 95.057  107.798 75.185 -11.384 -10.084 3.007   IG7 1 C28  polymer 1 1 28  ? ? ? 
PRD_002432 C26  C26  C 0 1 N N N 93.586  108.129 75.201 -11.727 -11.057 4.136   IG7 1 C29  polymer 1 1 29  ? ? ? 
PRD_002432 C27  C27  C 0 1 N N N 93.209  109.275 76.104 -12.975 -11.857 3.759   IG7 1 C30  polymer 1 1 30  ? ? ? 
PRD_002432 C28  C28  C 0 1 N N N 93.563  109.055 77.553 -13.318 -12.831 4.889   IG7 1 C31  polymer 1 1 31  ? ? ? 
PRD_002432 C29  C29  C 0 1 N N N 92.915  110.030 78.503 -14.566 -13.631 4.511   IG7 1 C32  polymer 1 1 32  ? ? ? 
PRD_002432 C30  C30  C 0 1 N N N 91.410  109.932 78.549 -14.909 -14.604 5.641   IG7 1 C33  polymer 1 1 33  ? ? ? 
PRD_002432 C31  C31  C 0 1 N N N 90.754  110.870 79.533 -16.157 -15.404 5.263   IG7 1 C34  polymer 1 1 34  ? ? ? 
PRD_002432 C32  C32  C 0 1 N N N 90.955  112.332 79.233 -16.500 -16.377 6.393   IG7 1 C35  polymer 1 1 35  ? ? ? 
PRD_002432 O3   O3   O 0 1 N N N 99.192  101.344 72.139 -4.835  -4.172  2.182   IG7 1 O36  polymer 1 1 36  ? ? ? 
PRD_002432 C33  C33  C 0 1 N N N 90.387  112.759 77.901 -17.748 -17.178 6.016   IG7 1 C37  polymer 1 1 37  ? ? ? 
PRD_002432 C34  C34  C 0 1 N N S 99.959  95.483  76.805 0.601   2.231   -1.642  IG7 1 C38  polymer 1 1 38  ? ? ? 
PRD_002432 C35  C35  C 0 1 N N N 98.809  96.449  76.550 0.057   1.199   -0.653  IG7 1 C39  polymer 1 1 39  ? ? ? 
PRD_002432 S1   S1   S 0 1 N N N 99.247  97.762  75.380 -1.501  0.518   -1.285  IG7 1 S40  polymer 1 1 40  ? ? ? 
PRD_002432 C36  C36  C 0 1 N N N 100.458 98.701  76.341 -1.982  -0.665  0.003   IG7 1 C41  polymer 1 1 41  ? ? ? 
PRD_002432 C37  C37  C 0 1 N N S 100.872 99.982  75.655 -3.301  -1.336  -0.387  IG7 1 C42  polymer 1 1 42  ? ? ? 
PRD_002432 O4   O4   O 0 1 N N N 100.794 101.126 76.556 -4.334  -0.326  -0.526  IG7 1 O43  polymer 1 1 43  ? ? ? 
PRD_002432 C38  C38  C 0 1 N N N 99.603  101.513 77.050 -5.315  -0.575  -1.408  IG7 1 C44  polymer 1 1 44  ? ? ? 
PRD_002432 C39  C39  C 0 1 N N N 99.663  102.902 77.618 -6.423  0.427   -1.607  IG7 1 C45  polymer 1 1 45  ? ? ? 
PRD_002432 C40  C40  C 0 1 N N N 98.410  103.307 78.329 -7.403  -0.098  -2.658  IG7 1 C46  polymer 1 1 46  ? ? ? 
PRD_002432 C41  C41  C 0 1 N N N 98.348  104.801 78.591 -8.528  0.920   -2.860  IG7 1 C47  polymer 1 1 47  ? ? ? 
PRD_002432 C42  C42  C 0 1 N N N 97.202  105.231 79.472 -9.507  0.395   -3.911  IG7 1 C48  polymer 1 1 48  ? ? ? 
PRD_002432 C43  C43  C 0 1 N N N 97.004  106.724 79.537 -10.632 1.413   -4.113  IG7 1 C49  polymer 1 1 49  ? ? ? 
PRD_002432 C44  C44  C 0 1 N N N 96.072  107.182 80.631 -11.612 0.888   -5.164  IG7 1 C50  polymer 1 1 50  ? ? ? 
PRD_002432 C45  C45  C 0 1 N N N 95.802  108.666 80.626 -12.737 1.906   -5.366  IG7 1 C51  polymer 1 1 51  ? ? ? 
PRD_002432 C46  C46  C 0 1 N N N 95.282  109.205 81.935 -13.717 1.382   -6.417  IG7 1 C52  polymer 1 1 52  ? ? ? 
PRD_002432 C47  C47  C 0 1 N N N 93.973  108.612 82.392 -14.841 2.399   -6.619  IG7 1 C53  polymer 1 1 53  ? ? ? 
PRD_002432 C48  C48  C 0 1 N N N 93.599  108.997 83.801 -15.821 1.875   -7.670  IG7 1 C54  polymer 1 1 54  ? ? ? 
PRD_002432 C49  C49  C 0 1 N N N 92.257  108.488 84.261 -16.946 2.892   -7.872  IG7 1 C55  polymer 1 1 55  ? ? ? 
PRD_002432 C50  C50  C 0 1 N N N 91.078  109.129 83.574 -17.926 2.368   -8.924  IG7 1 C56  polymer 1 1 56  ? ? ? 
PRD_002432 C51  C51  C 0 1 N N N 89.742  108.750 84.163 -19.050 3.385   -9.125  IG7 1 C57  polymer 1 1 57  ? ? ? 
PRD_002432 C52  C52  C 0 1 N N N 88.562  109.449 83.540 -20.030 2.861   -10.177 IG7 1 C58  polymer 1 1 58  ? ? ? 
PRD_002432 C53  C53  C 0 1 N N N 87.243  109.110 84.192 -21.155 3.878   -10.378 IG7 1 C59  polymer 1 1 59  ? ? ? 
PRD_002432 C54  C54  C 0 1 N N N 99.780  94.269  75.899 1.955   2.706   -1.179  IG7 1 C60  polymer 1 1 60  ? ? ? 
PRD_002432 O5   O5   O 0 1 N N N 99.615  93.159  76.400 2.059   3.764   -0.596  IG7 1 O62  polymer 1 1 61  ? ? ? 
PRD_002432 O6   O6   O 0 1 N N N 98.593  100.859 77.015 -5.310  -1.604  -2.042  IG7 1 O63  polymer 1 1 62  ? ? ? 
PRD_002432 N2   N2   N 0 1 N N N 99.812  94.501  74.583 3.049   1.955   -1.413  SER 2 N    polymer 1 1 63  ? ? ? 
PRD_002432 C55  C55  C 0 1 N N S 99.427  93.510  73.588 4.364   2.416   -0.963  SER 2 CA   polymer 1 1 64  ? ? ? 
PRD_002432 C56  C56  C 0 1 N N N 99.400  94.132  72.195 5.274   1.231   -0.771  SER 2 C    polymer 1 1 65  ? ? ? 
PRD_002432 O7   O7   O 0 1 N N N 100.114 93.677  71.304 4.864   0.110   -0.988  SER 2 O    polymer 1 1 66  ? ? ? 
PRD_002432 C57  C57  C 0 1 N N N 100.378 92.321  73.598 4.963   3.353   -2.014  SER 2 CB   polymer 1 1 67  ? ? ? 
PRD_002432 O8   O8   O 0 1 N N N 99.978  91.359  72.633 5.210   2.624   -3.217  SER 2 OG   polymer 1 1 68  ? ? ? 
PRD_002432 N3   N3   N 0 1 N N N 98.592  95.182  72.018 6.543   1.415   -0.357  LYS 3 N    polymer 1 1 69  ? ? ? 
PRD_002432 C58  C58  C 0 1 N N S 98.465  95.793  70.706 7.428   0.262   -0.170  LYS 3 CA   polymer 1 1 70  ? ? ? 
PRD_002432 C59  C59  C 0 1 N N N 97.675  94.882  69.762 8.862   0.701   -0.315  LYS 3 C    polymer 1 1 71  ? ? ? 
PRD_002432 O9   O9   O 0 1 N N N 98.120  93.780  69.454 9.120   1.862   -0.552  LYS 3 O    polymer 1 1 72  ? ? ? 
PRD_002432 C60  C60  C 0 1 N N N 97.916  97.218  70.765 7.213   -0.324  1.227   LYS 3 CB   polymer 1 1 73  ? ? ? 
PRD_002432 C61  C61  C 0 1 N N N 98.170  98.016  69.491 5.793   -0.882  1.333   LYS 3 CG   polymer 1 1 74  ? ? ? 
PRD_002432 C62  C62  C 0 1 N N N 97.920  99.502  69.636 5.578   -1.469  2.730   LYS 3 CD   polymer 1 1 75  ? ? ? 
PRD_002432 C63  C63  C 0 1 N N N 96.495  99.842  70.014 4.157   -2.027  2.835   LYS 3 CE   polymer 1 1 76  ? ? ? 
PRD_002432 N4   N4   N 1 1 N N N 96.295  101.305 70.135 3.951   -2.590  4.176   LYS 3 NZ   polymer 1 1 77  ? ? ? 
PRD_002432 N5   N5   N 0 1 N N N 96.498  95.328  69.313 9.858   -0.197  -0.183  LYS 4 N    polymer 1 1 78  ? ? ? 
PRD_002432 C64  C64  C 0 1 N N S 95.847  94.645  68.208 11.253  0.229   -0.324  LYS 4 CA   polymer 1 1 79  ? ? ? 
PRD_002432 C65  C65  C 0 1 N N N 96.373  95.137  66.858 12.097  -0.946  -0.743  LYS 4 C    polymer 1 1 80  ? ? ? 
PRD_002432 O10  O10  O 0 1 N N N 97.583  95.156  66.646 11.585  -2.033  -0.907  LYS 4 O    polymer 1 1 81  ? ? ? 
PRD_002432 C66  C66  C 0 1 N N N 94.321  94.634  68.309 11.759  0.770   1.015   LYS 4 CB   polymer 1 1 82  ? ? ? 
PRD_002432 C67  C67  C 0 1 N N N 93.718  95.845  69.009 10.983  2.037   1.380   LYS 4 CG   polymer 1 1 83  ? ? ? 
PRD_002432 C68  C68  C 0 1 N N N 93.990  97.165  68.325 11.490  2.577   2.718   LYS 4 CD   polymer 1 1 84  ? ? ? 
PRD_002432 C69  C69  C 0 1 N N N 93.284  98.318  69.004 10.714  3.845   3.083   LYS 4 CE   polymer 1 1 85  ? ? ? 
PRD_002432 N6   N6   N 1 1 N N N 93.589  98.363  70.454 11.200  4.363   4.369   LYS 4 NZ   polymer 1 1 86  ? ? ? 
PRD_002432 N7   N7   N 0 1 N N N 95.461  95.497  65.948 13.422  -0.790  -0.935  LYS 5 N    polymer 1 1 87  ? ? ? 
PRD_002432 C70  C70  C 0 1 N N S 95.834  95.898  64.600 14.243  -1.933  -1.342  LYS 5 CA   polymer 1 1 88  ? ? ? 
PRD_002432 C71  C71  C 0 1 N N N 96.511  94.754  63.838 15.669  -1.706  -0.911  LYS 5 C    polymer 1 1 89  ? ? ? 
PRD_002432 O11  O11  O 0 1 N N N 96.758  93.694  64.408 15.970  -0.690  -0.321  LYS 5 O    polymer 1 1 90  ? ? ? 
PRD_002432 C72  C72  C 0 1 N N N 96.701  97.157  64.595 14.189  -2.083  -2.864  LYS 5 CB   polymer 1 1 91  ? ? ? 
PRD_002432 C73  C73  C 0 1 N N N 96.090  98.335  65.343 12.763  -2.437  -3.291  LYS 5 CG   polymer 1 1 92  ? ? ? 
PRD_002432 C74  C74  C 0 1 N N N 94.825  98.896  64.719 12.709  -2.587  -4.813  LYS 5 CD   polymer 1 1 93  ? ? ? 
PRD_002432 C75  C75  C 0 1 N N N 95.061  99.728  63.475 11.283  -2.941  -5.240  LYS 5 CE   polymer 1 1 94  ? ? ? 
PRD_002432 N8   N8   N 1 1 N N N 95.501  98.913  62.317 11.231  -3.085  -6.701  LYS 5 NZ   polymer 1 1 95  ? ? ? 
PRD_002432 N9   N9   N 0 1 N N N 96.777  94.973  62.545 16.610  -2.632  -1.180  LYS 6 N    polymer 1 1 96  ? ? ? 
PRD_002432 C76  C76  C 0 1 N N S 97.687  94.153  61.760 17.997  -2.412  -0.760  LYS 6 CA   polymer 1 1 97  ? ? ? 
PRD_002432 C77  C77  C 0 1 N N N 97.883  94.744  60.352 18.712  -1.591  -1.802  LYS 6 C    polymer 1 1 98  ? ? ? 
PRD_002432 O12  O12  O 0 1 N N N 98.660  94.142  59.584 18.125  -1.228  -2.793  LYS 6 O    polymer 1 1 99  ? ? ? 
PRD_002432 C78  C78  C 0 1 N N N 97.295  92.673  61.690 18.701  -3.761  -0.600  LYS 6 CB   polymer 1 1 100 ? ? ? 
PRD_002432 C79  C79  C 0 1 N N N 95.878  92.429  61.187 18.052  -4.543  0.543   LYS 6 CG   polymer 1 1 101 ? ? ? 
PRD_002432 C80  C80  C 0 1 N N N 95.505  90.962  61.165 18.757  -5.892  0.702   LYS 6 CD   polymer 1 1 102 ? ? ? 
PRD_002432 C81  C81  C 0 1 N N N 94.084  90.716  60.703 18.107  -6.674  1.845   LYS 6 CE   polymer 1 1 103 ? ? ? 
PRD_002432 N10  N10  N 1 1 N N N 93.098  91.373  61.593 18.784  -7.969  1.999   LYS 6 NZ   polymer 1 1 104 ? ? ? 
PRD_002432 O13  O13  O 0 1 N Y N 97.253  95.783  60.076 20.003  -1.264  -1.628  LYS 6 OXT  polymer 1 1 105 ? ? ? 
PRD_002432 H1   H1   H 0 1 N N N 99.331  95.462  78.827 -0.732  3.605   -2.559  IG7 1 H1   polymer 1 1 106 ? ? ? 
PRD_002432 H2   H2   H 0 1 N N N 100.442 94.332  80.778 -1.155  5.993   -1.383  IG7 1 H2   polymer 1 1 107 ? ? ? 
PRD_002432 H3   H3   H 0 1 N N N 102.212 94.146  80.533 -2.517  4.907   -1.017  IG7 1 H3   polymer 1 1 108 ? ? ? 
PRD_002432 H4   H4   H 0 1 N N N 102.443 96.488  80.067 -2.060  5.152   1.408   IG7 1 H4   polymer 1 1 109 ? ? ? 
PRD_002432 H5   H5   H 0 1 N N N 100.663 96.715  80.134 -0.698  6.237   1.042   IG7 1 H5   polymer 1 1 110 ? ? ? 
PRD_002432 H6   H6   H 0 1 N N N 100.692 96.090  82.525 -2.254  7.814   -0.072  IG7 1 H6   polymer 1 1 111 ? ? ? 
PRD_002432 H7   H7   H 0 1 N N N 102.478 95.921  82.445 -3.616  6.728   0.294   IG7 1 H7   polymer 1 1 112 ? ? ? 
PRD_002432 H8   H8   H 0 1 N N N 101.830 98.050  83.421 -3.159  6.973   2.719   IG7 1 H8   polymer 1 1 113 ? ? ? 
PRD_002432 H9   H9   H 0 1 N N N 102.688 98.276  81.859 -1.797  8.058   2.353   IG7 1 H9   polymer 1 1 114 ? ? ? 
PRD_002432 H10  H10  H 0 1 N N N 100.365 98.439  80.809 -3.353  9.635   1.239   IG7 1 H10  polymer 1 1 115 ? ? ? 
PRD_002432 H11  H11  H 0 1 N N N 99.753  98.615  82.489 -4.715  8.550   1.605   IG7 1 H11  polymer 1 1 116 ? ? ? 
PRD_002432 H12  H12  H 0 1 N N N 101.287 100.553 82.772 -4.258  8.794   4.030   IG7 1 H12  polymer 1 1 117 ? ? ? 
PRD_002432 H13  H13  H 0 1 N N N 101.706 100.414 81.031 -2.895  9.880   3.664   IG7 1 H13  polymer 1 1 118 ? ? ? 
PRD_002432 H14  H14  H 0 1 N N N 100.097 102.148 81.297 -4.451  11.456  2.550   IG7 1 H14  polymer 1 1 119 ? ? ? 
PRD_002432 H15  H15  H 0 1 N N N 99.313  100.752 80.481 -5.814  10.371  2.916   IG7 1 H15  polymer 1 1 120 ? ? ? 
PRD_002432 H16  H16  H 0 1 N N N 98.224  100.107 82.523 -5.357  10.615  5.341   IG7 1 H16  polymer 1 1 121 ? ? ? 
PRD_002432 H17  H17  H 0 1 N N N 99.101  101.382 83.437 -3.994  11.701  4.975   IG7 1 H17  polymer 1 1 122 ? ? ? 
PRD_002432 H18  H18  H 0 1 N N N 97.966  103.084 82.021 -5.550  13.278  3.861   IG7 1 H18  polymer 1 1 123 ? ? ? 
PRD_002432 H19  H19  H 0 1 N N N 97.001  101.759 81.285 -6.912  12.192  4.227   IG7 1 H19  polymer 1 1 124 ? ? ? 
PRD_002432 H20  H20  H 0 1 N N N 96.086  101.201 83.474 -6.455  12.436  6.652   IG7 1 H20  polymer 1 1 125 ? ? ? 
PRD_002432 H21  H21  H 0 1 N N N 97.062  102.511 84.222 -5.093  13.522  6.285   IG7 1 H21  polymer 1 1 126 ? ? ? 
PRD_002432 H22  H22  H 0 1 N N N 95.850  104.162 82.870 -6.649  15.099  5.171   IG7 1 H22  polymer 1 1 127 ? ? ? 
PRD_002432 H23  H23  H 0 1 N N N 94.854  102.841 82.170 -8.011  14.014  5.537   IG7 1 H23  polymer 1 1 128 ? ? ? 
PRD_002432 H24  H24  H 0 1 N N N 94.041  102.296 84.431 -7.554  14.258  7.962   IG7 1 H24  polymer 1 1 129 ? ? ? 
PRD_002432 H25  H25  H 0 1 N N N 94.987  103.678 85.081 -6.192  15.343  7.596   IG7 1 H25  polymer 1 1 130 ? ? ? 
PRD_002432 H26  H26  H 0 1 N N N 93.671  105.217 83.705 -7.747  16.920  6.482   IG7 1 H26  polymer 1 1 131 ? ? ? 
PRD_002432 H27  H27  H 0 1 N N N 92.718  103.832 83.075 -9.110  15.835  6.848   IG7 1 H27  polymer 1 1 132 ? ? ? 
PRD_002432 H28  H28  H 0 1 N N N 92.871  104.796 85.946 -8.653  16.079  9.273   IG7 1 H28  polymer 1 1 133 ? ? ? 
PRD_002432 H29  H29  H 0 1 N N N 91.496  104.993 84.807 -7.290  17.164  8.907   IG7 1 H29  polymer 1 1 134 ? ? ? 
PRD_002432 H30  H30  H 0 1 N N N 91.083  103.182 86.407 -9.327  18.456  9.483   IG7 1 H30  polymer 1 1 135 ? ? ? 
PRD_002432 H31  H31  H 0 1 N N N 91.209  102.552 84.730 -8.846  18.741  7.793   IG7 1 H31  polymer 1 1 136 ? ? ? 
PRD_002432 H32  H32  H 0 1 N N N 92.584  102.354 85.869 -10.209 17.656  8.159   IG7 1 H32  polymer 1 1 137 ? ? ? 
PRD_002432 H33  H33  H 0 1 N N N 100.309 99.508  73.639 -3.918  -1.798  1.625   IG7 1 H33  polymer 1 1 138 ? ? ? 
PRD_002432 H34  H34  H 0 1 N N N 99.024  100.302 74.611 -2.892  -3.040  0.866   IG7 1 H34  polymer 1 1 139 ? ? ? 
PRD_002432 H35  H35  H 0 1 N N N 101.032 103.779 73.261 -7.446  -4.081  0.592   IG7 1 H35  polymer 1 1 140 ? ? ? 
PRD_002432 H36  H36  H 0 1 N N N 100.537 103.608 71.543 -6.420  -5.323  -0.166  IG7 1 H36  polymer 1 1 141 ? ? ? 
PRD_002432 H37  H37  H 0 1 N N N 99.342  105.408 72.707 -6.118  -6.419  2.037   IG7 1 H37  polymer 1 1 142 ? ? ? 
PRD_002432 H38  H38  H 0 1 N N N 98.247  104.113 72.113 -7.144  -5.178  2.796   IG7 1 H38  polymer 1 1 143 ? ? ? 
PRD_002432 H39  H39  H 0 1 N N N 98.563  103.114 74.506 -9.037  -5.855  1.345   IG7 1 H39  polymer 1 1 144 ? ? ? 
PRD_002432 H40  H40  H 0 1 N N N 99.105  104.773 74.931 -8.012  -7.096  0.586   IG7 1 H40  polymer 1 1 145 ? ? ? 
PRD_002432 H41  H41  H 0 1 N N N 96.488  104.246 73.536 -7.709  -8.193  2.790   IG7 1 H41  polymer 1 1 146 ? ? ? 
PRD_002432 H42  H42  H 0 1 N N N 96.662  104.127 75.320 -8.735  -6.951  3.548   IG7 1 H42  polymer 1 1 147 ? ? ? 
PRD_002432 H43  H43  H 0 1 N N N 97.301  106.443 75.456 -10.628 -7.628  2.097   IG7 1 H43  polymer 1 1 148 ? ? ? 
PRD_002432 H44  H44  H 0 1 N N N 97.288  106.587 73.665 -9.603  -8.870  1.338   IG7 1 H44  polymer 1 1 149 ? ? ? 
PRD_002432 H45  H45  H 0 1 N N N 94.984  106.462 73.537 -9.300  -9.966  3.542   IG7 1 H45  polymer 1 1 150 ? ? ? 
PRD_002432 H46  H46  H 0 1 N N N 94.834  105.687 75.151 -10.326 -8.724  4.300   IG7 1 H46  polymer 1 1 151 ? ? ? 
PRD_002432 H47  H47  H 0 1 N N N 95.426  107.798 76.222 -12.219 -9.401  2.849   IG7 1 H47  polymer 1 1 152 ? ? ? 
PRD_002432 H48  H48  H 0 1 N N N 95.583  108.574 74.609 -11.194 -10.643 2.091   IG7 1 H48  polymer 1 1 153 ? ? ? 
PRD_002432 H49  H49  H 0 1 N N N 93.282  108.386 74.175 -10.892 -11.740 4.294   IG7 1 H49  polymer 1 1 154 ? ? ? 
PRD_002432 H50  H50  H 0 1 N N N 93.038  107.235 75.533 -11.917 -10.498 5.052   IG7 1 H50  polymer 1 1 155 ? ? ? 
PRD_002432 H51  H51  H 0 1 N N N 93.730  110.178 75.753 -13.810 -11.175 3.601   IG7 1 H51  polymer 1 1 156 ? ? ? 
PRD_002432 H52  H52  H 0 1 N N N 92.122  109.428 76.032 -12.785 -12.417 2.843   IG7 1 H52  polymer 1 1 157 ? ? ? 
PRD_002432 H53  H53  H 0 1 N N N 93.250  108.039 77.835 -12.483 -13.513 5.046   IG7 1 H53  polymer 1 1 158 ? ? ? 
PRD_002432 H54  H54  H 0 1 N N N 94.654  109.145 77.659 -13.508 -12.271 5.805   IG7 1 H54  polymer 1 1 159 ? ? ? 
PRD_002432 H55  H55  H 0 1 N N N 93.305  109.840 79.514 -15.401 -12.948 4.353   IG7 1 H55  polymer 1 1 160 ? ? ? 
PRD_002432 H56  H56  H 0 1 N N N 93.185  111.050 78.191 -14.376 -14.190 3.595   IG7 1 H56  polymer 1 1 161 ? ? ? 
PRD_002432 H57  H57  H 0 1 N N N 91.019  110.157 77.546 -14.074 -15.286 5.799   IG7 1 H57  polymer 1 1 162 ? ? ? 
PRD_002432 H58  H58  H 0 1 N N N 91.141  108.902 78.825 -15.099 -14.045 6.557   IG7 1 H58  polymer 1 1 163 ? ? ? 
PRD_002432 H59  H59  H 0 1 N N N 89.674  110.665 79.534 -16.992 -14.722 5.106   IG7 1 H59  polymer 1 1 164 ? ? ? 
PRD_002432 H60  H60  H 0 1 N N N 91.168  110.664 80.531 -15.967 -15.963 4.347   IG7 1 H60  polymer 1 1 165 ? ? ? 
PRD_002432 H61  H61  H 0 1 N N N 92.035  112.542 79.233 -15.665 -17.060 6.551   IG7 1 H61  polymer 1 1 166 ? ? ? 
PRD_002432 H62  H62  H 0 1 N N N 90.467  112.920 80.024 -16.690 -15.818 7.309   IG7 1 H62  polymer 1 1 167 ? ? ? 
PRD_002432 H63  H63  H 0 1 N N N 90.570  113.833 77.751 -17.993 -17.871 6.820   IG7 1 H63  polymer 1 1 168 ? ? ? 
PRD_002432 H64  H64  H 0 1 N N N 90.872  112.188 77.095 -18.583 -16.495 5.858   IG7 1 H64  polymer 1 1 169 ? ? ? 
PRD_002432 H65  H65  H 0 1 N N N 89.304  112.566 77.886 -17.558 -17.737 5.100   IG7 1 H65  polymer 1 1 170 ? ? ? 
PRD_002432 H66  H66  H 0 1 N N N 100.886 95.988  76.496 0.694   1.776   -2.628  IG7 1 H66  polymer 1 1 171 ? ? ? 
PRD_002432 H67  H67  H 0 1 N N N 97.958  95.883  76.143 0.782   0.394   -0.532  IG7 1 H67  polymer 1 1 172 ? ? ? 
PRD_002432 H68  H68  H 0 1 N N N 98.518  96.910  77.506 -0.119  1.677   0.311   IG7 1 H68  polymer 1 1 173 ? ? ? 
PRD_002432 H69  H69  H 0 1 N N N 100.018 98.949  77.318 -1.206  -1.423  0.108   IG7 1 H69  polymer 1 1 174 ? ? ? 
PRD_002432 H70  H70  H 0 1 N N N 101.351 98.076  76.491 -2.107  -0.140  0.950   IG7 1 H70  polymer 1 1 175 ? ? ? 
PRD_002432 H71  H71  H 0 1 N N N 101.926 99.862  75.365 -3.175  -1.860  -1.334  IG7 1 H71  polymer 1 1 176 ? ? ? 
PRD_002432 H72  H72  H 0 1 N N N 99.840  103.609 76.794 -6.949  0.579   -0.664  IG7 1 H72  polymer 1 1 177 ? ? ? 
PRD_002432 H73  H73  H 0 1 N N N 100.500 102.952 78.330 -6.000  1.373   -1.944  IG7 1 H73  polymer 1 1 178 ? ? ? 
PRD_002432 H74  H74  H 0 1 N N N 97.546  103.020 77.712 -6.877  -0.250  -3.601  IG7 1 H74  polymer 1 1 179 ? ? ? 
PRD_002432 H75  H75  H 0 1 N N N 98.364  102.778 79.293 -7.826  -1.044  -2.320  IG7 1 H75  polymer 1 1 180 ? ? ? 
PRD_002432 H76  H76  H 0 1 N N N 99.287  105.105 79.075 -9.053  1.072   -1.917  IG7 1 H76  polymer 1 1 181 ? ? ? 
PRD_002432 H77  H77  H 0 1 N N N 98.250  105.316 77.623 -8.105  1.866   -3.197  IG7 1 H77  polymer 1 1 182 ? ? ? 
PRD_002432 H78  H78  H 0 1 N N N 96.279  104.776 79.084 -8.982  0.243   -4.854  IG7 1 H78  polymer 1 1 183 ? ? ? 
PRD_002432 H79  H79  H 0 1 N N N 97.393  104.863 80.490 -9.930  -0.551  -3.574  IG7 1 H79  polymer 1 1 184 ? ? ? 
PRD_002432 H80  H80  H 0 1 N N N 97.985  107.195 79.700 -11.158 1.565   -3.170  IG7 1 H80  polymer 1 1 185 ? ? ? 
PRD_002432 H81  H81  H 0 1 N N N 96.593  107.059 78.573 -10.209 2.359   -4.450  IG7 1 H81  polymer 1 1 186 ? ? ? 
PRD_002432 H82  H82  H 0 1 N N N 95.114  106.656 80.512 -11.086 0.736   -6.107  IG7 1 H82  polymer 1 1 187 ? ? ? 
PRD_002432 H83  H83  H 0 1 N N N 96.520  106.915 81.600 -12.035 -0.058  -4.827  IG7 1 H83  polymer 1 1 188 ? ? ? 
PRD_002432 H84  H84  H 0 1 N N N 96.741  109.187 80.388 -13.262 2.058   -4.423  IG7 1 H84  polymer 1 1 189 ? ? ? 
PRD_002432 H85  H85  H 0 1 N N N 95.056  108.878 79.846 -12.314 2.852   -5.703  IG7 1 H85  polymer 1 1 190 ? ? ? 
PRD_002432 H86  H86  H 0 1 N N N 96.037  109.005 82.710 -13.191 1.229   -7.360  IG7 1 H86  polymer 1 1 191 ? ? ? 
PRD_002432 H87  H87  H 0 1 N N N 95.146  110.291 81.827 -14.139 0.435   -6.080  IG7 1 H87  polymer 1 1 192 ? ? ? 
PRD_002432 H88  H88  H 0 1 N N N 93.179  108.957 81.714 -15.367 2.552   -5.676  IG7 1 H88  polymer 1 1 193 ? ? ? 
PRD_002432 H89  H89  H 0 1 N N N 94.050  107.516 82.339 -14.418 3.346   -6.956  IG7 1 H89  polymer 1 1 194 ? ? ? 
PRD_002432 H90  H90  H 0 1 N N N 94.367  108.598 84.480 -15.295 1.722   -8.613  IG7 1 H90  polymer 1 1 195 ? ? ? 
PRD_002432 H91  H91  H 0 1 N N N 93.588  110.095 83.864 -16.244 0.928   -7.333  IG7 1 H91  polymer 1 1 196 ? ? ? 
PRD_002432 H92  H92  H 0 1 N N N 92.217  107.405 84.074 -17.471 3.045   -6.929  IG7 1 H92  polymer 1 1 197 ? ? ? 
PRD_002432 H93  H93  H 0 1 N N N 92.169  108.677 85.341 -16.523 3.839   -8.210  IG7 1 H93  polymer 1 1 198 ? ? ? 
PRD_002432 H94  H94  H 0 1 N N N 91.189  110.221 83.644 -17.400 2.215   -9.866  IG7 1 H94  polymer 1 1 199 ? ? ? 
PRD_002432 H95  H95  H 0 1 N N N 91.088  108.827 82.516 -18.348 1.421   -8.586  IG7 1 H95  polymer 1 1 200 ? ? ? 
PRD_002432 H96  H96  H 0 1 N N N 89.758  108.993 85.235 -19.576 3.538   -8.182  IG7 1 H96  polymer 1 1 201 ? ? ? 
PRD_002432 H97  H97  H 0 1 N N N 89.605  107.666 84.034 -18.628 4.332   -9.463  IG7 1 H97  polymer 1 1 202 ? ? ? 
PRD_002432 H98  H98  H 0 1 N N N 88.719  110.535 83.620 -19.504 2.708   -11.119 IG7 1 H98  polymer 1 1 203 ? ? ? 
PRD_002432 H99  H99  H 0 1 N N N 88.509  109.164 82.479 -20.453 1.914   -9.839  IG7 1 H99  polymer 1 1 204 ? ? ? 
PRD_002432 H100 H100 H 0 0 N N N 86.432  109.655 83.686 -21.680 4.031   -9.436  IG7 1 H100 polymer 1 1 205 ? ? ? 
PRD_002432 H101 H101 H 0 0 N N N 87.062  108.028 84.111 -20.732 4.825   -10.716 IG7 1 H101 polymer 1 1 206 ? ? ? 
PRD_002432 H102 H102 H 0 0 N N N 87.273  109.399 85.252 -21.853 3.505   -11.127 IG7 1 H102 polymer 1 1 207 ? ? ? 
PRD_002432 H103 H103 H 0 1 N N N 100.115 95.400  74.266 2.965   1.108   -1.880  SER 2 H    polymer 1 1 208 ? ? ? 
PRD_002432 H104 H104 H 0 1 N N N 98.416  93.144  73.819 4.258   2.950   -0.019  SER 2 HA   polymer 1 1 209 ? ? ? 
PRD_002432 H105 H105 H 0 1 N N N 101.395 92.668  73.364 4.264   4.165   -2.218  SER 2 HB2  polymer 1 1 210 ? ? ? 
PRD_002432 H106 H106 H 0 1 N N N 100.369 91.859  74.596 5.900   3.766   -1.641  SER 2 HB3  polymer 1 1 211 ? ? ? 
PRD_002432 H107 H107 H 0 1 N N N 99.867  91.783  71.790 5.591   3.156   -3.929  SER 2 HG   polymer 1 1 212 ? ? ? 
PRD_002432 H108 H108 H 0 1 N N N 98.073  95.548  72.791 6.871   2.311   -0.183  LYS 3 H    polymer 1 1 213 ? ? ? 
PRD_002432 H109 H109 H 0 1 N N N 99.478  95.869  70.284 7.201   -0.495  -0.920  LYS 3 HA   polymer 1 1 214 ? ? ? 
PRD_002432 H110 H110 H 0 1 N N N 96.831  97.168  70.935 7.932   -1.125  1.399   LYS 3 HB2  polymer 1 1 215 ? ? ? 
PRD_002432 H111 H111 H 0 1 N N N 98.395  97.742  71.606 7.353   0.457   1.974   LYS 3 HB3  polymer 1 1 216 ? ? ? 
PRD_002432 H112 H112 H 0 1 N N N 99.219  97.868  69.194 5.074   -0.081  1.160   LYS 3 HG2  polymer 1 1 217 ? ? ? 
PRD_002432 H113 H113 H 0 1 N N N 97.508  97.629  68.703 5.653   -1.663  0.585   LYS 3 HG3  polymer 1 1 218 ? ? ? 
PRD_002432 H114 H114 H 0 1 N N N 98.590  99.893  70.417 6.297   -2.270  2.902   LYS 3 HD2  polymer 1 1 219 ? ? ? 
PRD_002432 H115 H115 H 0 1 N N N 98.151  99.989  68.678 5.718   -0.688  3.477   LYS 3 HD3  polymer 1 1 220 ? ? ? 
PRD_002432 H116 H116 H 0 1 N N N 95.818  99.452  69.240 3.438   -1.226  2.663   LYS 3 HE2  polymer 1 1 221 ? ? ? 
PRD_002432 H117 H117 H 0 1 N N N 96.259  99.368  70.979 4.017   -2.808  2.088   LYS 3 HE3  polymer 1 1 222 ? ? ? 
PRD_002432 H118 H118 H 0 1 N N N 95.346  101.493 70.385 3.014   -2.958  4.246   LYS 3 HZ1  polymer 1 1 223 ? ? ? 
PRD_002432 H119 H119 H 0 1 N N N 96.904  101.667 70.842 4.616   -3.331  4.336   LYS 3 HZ2  polymer 1 1 224 ? ? ? 
PRD_002432 H120 H120 H 0 1 N N N 96.503  101.743 69.261 4.080   -1.867  4.868   LYS 3 HZ3  polymer 1 1 225 ? ? ? 
PRD_002432 H121 H121 H 0 1 N N N 96.068  96.127  69.735 9.652   -1.126  0.007   LYS 4 H    polymer 1 1 226 ? ? ? 
PRD_002432 H122 H122 H 0 1 N N N 96.152  93.590  68.275 11.319  1.012   -1.080  LYS 4 HA   polymer 1 1 227 ? ? ? 
PRD_002432 H123 H123 H 0 1 N N N 93.911  94.589  67.289 11.611  0.017   1.790   LYS 4 HB2  polymer 1 1 228 ? ? ? 
PRD_002432 H124 H124 H 0 1 N N N 94.022  93.733  68.865 12.821  1.004   0.934   LYS 4 HB3  polymer 1 1 229 ? ? ? 
PRD_002432 H125 H125 H 0 1 N N N 92.628  95.703  69.061 11.132  2.789   0.605   LYS 4 HG2  polymer 1 1 230 ? ? ? 
PRD_002432 H126 H126 H 0 1 N N N 94.130  95.894  70.027 9.922   1.803   1.461   LYS 4 HG3  polymer 1 1 231 ? ? ? 
PRD_002432 H127 H127 H 0 1 N N N 95.073  97.355  68.340 11.342  1.825   3.493   LYS 4 HD2  polymer 1 1 232 ? ? ? 
PRD_002432 H128 H128 H 0 1 N N N 93.643  97.102  67.283 12.551  2.812   2.638   LYS 4 HD3  polymer 1 1 233 ? ? ? 
PRD_002432 H129 H129 H 0 1 N N N 93.611  99.261  68.540 10.862  4.597   2.308   LYS 4 HE2  polymer 1 1 234 ? ? ? 
PRD_002432 H130 H130 H 0 1 N N N 92.198  98.202  68.871 9.653   3.610   3.164   LYS 4 HE3  polymer 1 1 235 ? ? ? 
PRD_002432 H131 H131 H 0 1 N N N 93.109  99.134  70.872 11.063  3.667   5.086   LYS 4 HZ1  polymer 1 1 236 ? ? ? 
PRD_002432 H132 H132 H 0 1 N N N 93.290  97.511  70.884 12.183  4.580   4.294   LYS 4 HZ2  polymer 1 1 237 ? ? ? 
PRD_002432 H133 H133 H 0 1 N N N 94.574  98.474  70.583 10.689  5.199   4.609   LYS 4 HZ3  polymer 1 1 238 ? ? ? 
PRD_002432 H134 H134 H 0 1 N N N 94.494  95.491  66.201 13.832  0.079   -0.804  LYS 5 H    polymer 1 1 239 ? ? ? 
PRD_002432 H135 H135 H 0 1 N N N 94.911  96.142  64.054 13.862  -2.840  -0.874  LYS 5 HA   polymer 1 1 240 ? ? ? 
PRD_002432 H136 H136 H 0 1 N N N 97.667  96.915  65.062 14.487  -1.145  -3.333  LYS 5 HB2  polymer 1 1 241 ? ? ? 
PRD_002432 H137 H137 H 0 1 N N N 96.865  97.460  63.550 14.869  -2.876  -3.175  LYS 5 HB3  polymer 1 1 242 ? ? ? 
PRD_002432 H138 H138 H 0 1 N N N 95.850  98.005  66.365 12.465  -3.375  -2.822  LYS 5 HG2  polymer 1 1 243 ? ? ? 
PRD_002432 H139 H139 H 0 1 N N N 96.837  99.141  65.384 12.083  -1.643  -2.980  LYS 5 HG3  polymer 1 1 244 ? ? ? 
PRD_002432 H140 H140 H 0 1 N N N 94.170  98.053  64.451 13.006  -1.649  -5.281  LYS 5 HD2  polymer 1 1 245 ? ? ? 
PRD_002432 H141 H141 H 0 1 N N N 94.322  99.527  65.466 13.388  -3.380  -5.124  LYS 5 HD3  polymer 1 1 246 ? ? ? 
PRD_002432 H142 H142 H 0 1 N N N 94.124  100.238 63.210 10.985  -3.879  -4.771  LYS 5 HE2  polymer 1 1 247 ? ? ? 
PRD_002432 H143 H143 H 0 1 N N N 95.837  100.476 63.694 10.603  -2.147  -4.929  LYS 5 HE3  polymer 1 1 248 ? ? ? 
PRD_002432 H144 H144 H 0 1 N N N 95.643  99.507  61.525 11.506  -2.217  -7.135  LYS 5 HZ1  polymer 1 1 249 ? ? ? 
PRD_002432 H145 H145 H 0 1 N N N 96.358  98.449  62.543 11.860  -3.819  -6.989  LYS 5 HZ2  polymer 1 1 250 ? ? ? 
PRD_002432 H146 H146 H 0 1 N N N 94.800  98.233  62.103 10.290  -3.318  -6.982  LYS 5 HZ3  polymer 1 1 251 ? ? ? 
PRD_002432 H147 H147 H 0 1 N N N 96.325  95.742  62.093 16.370  -3.445  -1.652  LYS 6 H    polymer 1 1 252 ? ? ? 
PRD_002432 H148 H148 H 0 1 N N N 98.670  94.191  62.252 18.008  -1.881  0.191   LYS 6 HA   polymer 1 1 253 ? ? ? 
PRD_002432 H149 H149 H 0 1 N N N 97.995  92.161  61.014 18.613  -4.329  -1.526  LYS 6 HB2  polymer 1 1 254 ? ? ? 
PRD_002432 H150 H150 H 0 1 N N N 97.381  92.245  62.700 19.755  -3.595  -0.375  LYS 6 HB3  polymer 1 1 255 ? ? ? 
PRD_002432 H151 H151 H 0 1 N N N 95.176  92.960  61.846 18.140  -3.975  1.468   LYS 6 HG2  polymer 1 1 256 ? ? ? 
PRD_002432 H152 H152 H 0 1 N N N 95.796  92.827  60.165 16.998  -4.709  0.317   LYS 6 HG3  polymer 1 1 257 ? ? ? 
PRD_002432 H153 H153 H 0 1 N N N 96.190  90.437  60.483 18.668  -6.460  -0.224  LYS 6 HD2  polymer 1 1 258 ? ? ? 
PRD_002432 H154 H154 H 0 1 N N N 95.617  90.557  62.181 19.810  -5.727  0.928   LYS 6 HD3  polymer 1 1 259 ? ? ? 
PRD_002432 H155 H155 H 0 1 N N N 93.966  91.115  59.685 18.196  -6.106  2.771   LYS 6 HE2  polymer 1 1 260 ? ? ? 
PRD_002432 H156 H156 H 0 1 N N N 93.893  89.633  60.697 17.054  -6.840  1.620   LYS 6 HE3  polymer 1 1 261 ? ? ? 
PRD_002432 H157 H157 H 0 1 N N N 92.173  91.190  61.259 18.356  -8.485  2.753   LYS 6 HZ1  polymer 1 1 262 ? ? ? 
PRD_002432 H158 H158 H 0 1 N N N 93.194  91.013  62.521 18.702  -8.495  1.142   LYS 6 HZ2  polymer 1 1 263 ? ? ? 
PRD_002432 H159 H159 H 0 1 N N N 93.261  92.360  61.600 19.760  -7.816  2.207   LYS 6 HZ3  polymer 1 1 264 ? ? ? 
PRD_002432 H160 H160 H 0 1 N Y N 97.455  96.050  59.187 20.419  -0.737  -2.324  LYS 6 HXT  polymer 1 1 265 ? ? ? 
# 
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_002432 O5  C54  DOUB N N 1   
PRD_002432 C54 C34  SING N N 2   
PRD_002432 O1  C1   DOUB N N 3   
PRD_002432 C1  C2   SING N N 4   
PRD_002432 C1  N1   SING N N 5   
PRD_002432 C2  C3   SING N N 6   
PRD_002432 C34 N1   SING N N 7   
PRD_002432 C34 C35  SING N N 8   
PRD_002432 C35 S1   SING N N 9   
PRD_002432 C3  C4   SING N N 10  
PRD_002432 S1  C36  SING N N 11  
PRD_002432 C39 C40  SING N N 12  
PRD_002432 C39 C38  SING N N 13  
PRD_002432 C40 C41  SING N N 14  
PRD_002432 C4  C5   SING N N 15  
PRD_002432 C36 C37  SING N N 16  
PRD_002432 O4  C38  SING N N 17  
PRD_002432 O4  C37  SING N N 18  
PRD_002432 C42 C41  SING N N 19  
PRD_002432 C42 C43  SING N N 20  
PRD_002432 C38 O6   DOUB N N 21  
PRD_002432 C37 C17  SING N N 22  
PRD_002432 C5  C6   SING N N 23  
PRD_002432 C43 C44  SING N N 24  
PRD_002432 C44 C45  SING N N 25  
PRD_002432 C17 O2   SING N N 26  
PRD_002432 O2  C18  SING N N 27  
PRD_002432 C6  C7   SING N N 28  
PRD_002432 C45 C46  SING N N 29  
PRD_002432 C18 C19  SING N N 30  
PRD_002432 C18 O3   DOUB N N 31  
PRD_002432 C19 C20  SING N N 32  
PRD_002432 C7  C8   SING N N 33  
PRD_002432 C46 C47  SING N N 34  
PRD_002432 C47 C48  SING N N 35  
PRD_002432 C8  C9   SING N N 36  
PRD_002432 C21 C20  SING N N 37  
PRD_002432 C21 C22  SING N N 38  
PRD_002432 C9  C10  SING N N 39  
PRD_002432 C22 C23  SING N N 40  
PRD_002432 C48 C49  SING N N 41  
PRD_002432 C49 C50  SING N N 42  
PRD_002432 C52 C51  SING N N 43  
PRD_002432 C52 C53  SING N N 44  
PRD_002432 C10 C11  SING N N 45  
PRD_002432 C23 C24  SING N N 46  
PRD_002432 C50 C51  SING N N 47  
PRD_002432 C24 C25  SING N N 48  
PRD_002432 C11 C12  SING N N 49  
PRD_002432 C25 C26  SING N N 50  
PRD_002432 C26 C27  SING N N 51  
PRD_002432 C12 C13  SING N N 52  
PRD_002432 C27 C28  SING N N 53  
PRD_002432 C28 C29  SING N N 54  
PRD_002432 C13 C14  SING N N 55  
PRD_002432 C29 C30  SING N N 56  
PRD_002432 C30 C31  SING N N 57  
PRD_002432 C33 C32  SING N N 58  
PRD_002432 C14 C15  SING N N 59  
PRD_002432 C16 C15  SING N N 60  
PRD_002432 C31 C32  SING N N 61  
PRD_002432 N1  H1   SING N N 62  
PRD_002432 C2  H2   SING N N 63  
PRD_002432 C2  H3   SING N N 64  
PRD_002432 C3  H4   SING N N 65  
PRD_002432 C3  H5   SING N N 66  
PRD_002432 C4  H6   SING N N 67  
PRD_002432 C4  H7   SING N N 68  
PRD_002432 C5  H8   SING N N 69  
PRD_002432 C5  H9   SING N N 70  
PRD_002432 C6  H10  SING N N 71  
PRD_002432 C6  H11  SING N N 72  
PRD_002432 C7  H12  SING N N 73  
PRD_002432 C7  H13  SING N N 74  
PRD_002432 C8  H14  SING N N 75  
PRD_002432 C8  H15  SING N N 76  
PRD_002432 C9  H16  SING N N 77  
PRD_002432 C9  H17  SING N N 78  
PRD_002432 C10 H18  SING N N 79  
PRD_002432 C10 H19  SING N N 80  
PRD_002432 C11 H20  SING N N 81  
PRD_002432 C11 H21  SING N N 82  
PRD_002432 C12 H22  SING N N 83  
PRD_002432 C12 H23  SING N N 84  
PRD_002432 C13 H24  SING N N 85  
PRD_002432 C13 H25  SING N N 86  
PRD_002432 C14 H26  SING N N 87  
PRD_002432 C14 H27  SING N N 88  
PRD_002432 C15 H28  SING N N 89  
PRD_002432 C15 H29  SING N N 90  
PRD_002432 C16 H30  SING N N 91  
PRD_002432 C16 H31  SING N N 92  
PRD_002432 C16 H32  SING N N 93  
PRD_002432 C17 H33  SING N N 94  
PRD_002432 C17 H34  SING N N 95  
PRD_002432 C19 H35  SING N N 96  
PRD_002432 C19 H36  SING N N 97  
PRD_002432 C20 H37  SING N N 98  
PRD_002432 C20 H38  SING N N 99  
PRD_002432 C21 H39  SING N N 100 
PRD_002432 C21 H40  SING N N 101 
PRD_002432 C22 H41  SING N N 102 
PRD_002432 C22 H42  SING N N 103 
PRD_002432 C23 H43  SING N N 104 
PRD_002432 C23 H44  SING N N 105 
PRD_002432 C24 H45  SING N N 106 
PRD_002432 C24 H46  SING N N 107 
PRD_002432 C25 H47  SING N N 108 
PRD_002432 C25 H48  SING N N 109 
PRD_002432 C26 H49  SING N N 110 
PRD_002432 C26 H50  SING N N 111 
PRD_002432 C27 H51  SING N N 112 
PRD_002432 C27 H52  SING N N 113 
PRD_002432 C28 H53  SING N N 114 
PRD_002432 C28 H54  SING N N 115 
PRD_002432 C29 H55  SING N N 116 
PRD_002432 C29 H56  SING N N 117 
PRD_002432 C30 H57  SING N N 118 
PRD_002432 C30 H58  SING N N 119 
PRD_002432 C31 H59  SING N N 120 
PRD_002432 C31 H60  SING N N 121 
PRD_002432 C32 H61  SING N N 122 
PRD_002432 C32 H62  SING N N 123 
PRD_002432 C33 H63  SING N N 124 
PRD_002432 C33 H64  SING N N 125 
PRD_002432 C33 H65  SING N N 126 
PRD_002432 C34 H66  SING N N 127 
PRD_002432 C35 H67  SING N N 128 
PRD_002432 C35 H68  SING N N 129 
PRD_002432 C36 H69  SING N N 130 
PRD_002432 C36 H70  SING N N 131 
PRD_002432 C37 H71  SING N N 132 
PRD_002432 C39 H72  SING N N 133 
PRD_002432 C39 H73  SING N N 134 
PRD_002432 C40 H74  SING N N 135 
PRD_002432 C40 H75  SING N N 136 
PRD_002432 C41 H76  SING N N 137 
PRD_002432 C41 H77  SING N N 138 
PRD_002432 C42 H78  SING N N 139 
PRD_002432 C42 H79  SING N N 140 
PRD_002432 C43 H80  SING N N 141 
PRD_002432 C43 H81  SING N N 142 
PRD_002432 C44 H82  SING N N 143 
PRD_002432 C44 H83  SING N N 144 
PRD_002432 C45 H84  SING N N 145 
PRD_002432 C45 H85  SING N N 146 
PRD_002432 C46 H86  SING N N 147 
PRD_002432 C46 H87  SING N N 148 
PRD_002432 C47 H88  SING N N 149 
PRD_002432 C47 H89  SING N N 150 
PRD_002432 C48 H90  SING N N 151 
PRD_002432 C48 H91  SING N N 152 
PRD_002432 C49 H92  SING N N 153 
PRD_002432 C49 H93  SING N N 154 
PRD_002432 C50 H94  SING N N 155 
PRD_002432 C50 H95  SING N N 156 
PRD_002432 C51 H96  SING N N 157 
PRD_002432 C51 H97  SING N N 158 
PRD_002432 C52 H98  SING N N 159 
PRD_002432 C52 H99  SING N N 160 
PRD_002432 C53 H100 SING N N 161 
PRD_002432 C53 H101 SING N N 162 
PRD_002432 C53 H102 SING N N 163 
PRD_002432 N2  C55  SING N N 164 
PRD_002432 N2  H103 SING N N 165 
PRD_002432 C55 C56  SING N N 166 
PRD_002432 C55 C57  SING N N 167 
PRD_002432 C55 H104 SING N N 168 
PRD_002432 C56 O7   DOUB N N 169 
PRD_002432 C57 O8   SING N N 170 
PRD_002432 C57 H105 SING N N 171 
PRD_002432 C57 H106 SING N N 172 
PRD_002432 O8  H107 SING N N 173 
PRD_002432 N3  C58  SING N N 174 
PRD_002432 N3  H108 SING N N 175 
PRD_002432 C58 C59  SING N N 176 
PRD_002432 C58 C60  SING N N 177 
PRD_002432 C58 H109 SING N N 178 
PRD_002432 C59 O9   DOUB N N 179 
PRD_002432 C60 C61  SING N N 180 
PRD_002432 C60 H110 SING N N 181 
PRD_002432 C60 H111 SING N N 182 
PRD_002432 C61 C62  SING N N 183 
PRD_002432 C61 H112 SING N N 184 
PRD_002432 C61 H113 SING N N 185 
PRD_002432 C62 C63  SING N N 186 
PRD_002432 C62 H114 SING N N 187 
PRD_002432 C62 H115 SING N N 188 
PRD_002432 C63 N4   SING N N 189 
PRD_002432 C63 H116 SING N N 190 
PRD_002432 C63 H117 SING N N 191 
PRD_002432 N4  H118 SING N N 192 
PRD_002432 N4  H119 SING N N 193 
PRD_002432 N4  H120 SING N N 194 
PRD_002432 N5  C64  SING N N 195 
PRD_002432 N5  H121 SING N N 196 
PRD_002432 C64 C65  SING N N 197 
PRD_002432 C64 C66  SING N N 198 
PRD_002432 C64 H122 SING N N 199 
PRD_002432 C65 O10  DOUB N N 200 
PRD_002432 C66 C67  SING N N 201 
PRD_002432 C66 H123 SING N N 202 
PRD_002432 C66 H124 SING N N 203 
PRD_002432 C67 C68  SING N N 204 
PRD_002432 C67 H125 SING N N 205 
PRD_002432 C67 H126 SING N N 206 
PRD_002432 C68 C69  SING N N 207 
PRD_002432 C68 H127 SING N N 208 
PRD_002432 C68 H128 SING N N 209 
PRD_002432 C69 N6   SING N N 210 
PRD_002432 C69 H129 SING N N 211 
PRD_002432 C69 H130 SING N N 212 
PRD_002432 N6  H131 SING N N 213 
PRD_002432 N6  H132 SING N N 214 
PRD_002432 N6  H133 SING N N 215 
PRD_002432 N7  C70  SING N N 216 
PRD_002432 N7  H134 SING N N 217 
PRD_002432 C70 C71  SING N N 218 
PRD_002432 C70 C72  SING N N 219 
PRD_002432 C70 H135 SING N N 220 
PRD_002432 C71 O11  DOUB N N 221 
PRD_002432 C72 C73  SING N N 222 
PRD_002432 C72 H136 SING N N 223 
PRD_002432 C72 H137 SING N N 224 
PRD_002432 C73 C74  SING N N 225 
PRD_002432 C73 H138 SING N N 226 
PRD_002432 C73 H139 SING N N 227 
PRD_002432 C74 C75  SING N N 228 
PRD_002432 C74 H140 SING N N 229 
PRD_002432 C74 H141 SING N N 230 
PRD_002432 C75 N8   SING N N 231 
PRD_002432 C75 H142 SING N N 232 
PRD_002432 C75 H143 SING N N 233 
PRD_002432 N8  H144 SING N N 234 
PRD_002432 N8  H145 SING N N 235 
PRD_002432 N8  H146 SING N N 236 
PRD_002432 N9  C76  SING N N 237 
PRD_002432 N9  H147 SING N N 238 
PRD_002432 C76 C77  SING N N 239 
PRD_002432 C76 C78  SING N N 240 
PRD_002432 C76 H148 SING N N 241 
PRD_002432 C77 O12  DOUB N N 242 
PRD_002432 C77 O13  SING N N 243 
PRD_002432 C78 C79  SING N N 244 
PRD_002432 C78 H149 SING N N 245 
PRD_002432 C78 H150 SING N N 246 
PRD_002432 C79 C80  SING N N 247 
PRD_002432 C79 H151 SING N N 248 
PRD_002432 C79 H152 SING N N 249 
PRD_002432 C80 C81  SING N N 250 
PRD_002432 C80 H153 SING N N 251 
PRD_002432 C80 H154 SING N N 252 
PRD_002432 C81 N10  SING N N 253 
PRD_002432 C81 H155 SING N N 254 
PRD_002432 C81 H156 SING N N 255 
PRD_002432 N10 H157 SING N N 256 
PRD_002432 N10 H158 SING N N 257 
PRD_002432 N10 H159 SING N N 258 
PRD_002432 O13 H160 SING N N 259 
PRD_002432 C54 N2   SING N N 260 
PRD_002432 C56 N3   SING N N 261 
PRD_002432 C59 N5   SING N N 262 
PRD_002432 C65 N7   SING N N 263 
PRD_002432 C71 N9   SING N N 264 
# 
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_002432 InChI            InChI                1.06  "InChI=1S/C81H156N10O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102)/p+4/t66-,67+,68-,69+,70+,71-,72-/m1/s1" 
PRD_002432 InChIKey         InChI                1.06  OEDPHAKKZGDBEV-GDUSBCQVSA-R                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_002432 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O"                                                                                                                                                                                                                                                                                   
PRD_002432 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[CH](CO)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O"                                                                                                                                                                                                                                                                                              
PRD_002432 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O"                                                                                                                                                                                                                                                                                   
PRD_002432 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O"                                                                                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002432 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[(5~{S})-5-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-6-azaniumyl-2-[[(2~{R})-2-[[(2~{S})-3-[(2~{R})-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium" 
# 
