# By using this file you agree to the legally binding terms of use found at
# https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md.
# To request access to the AlphaFold 3 model parameters, follow the process set
# out at https://github.com/google-deepmind/alphafold3. You may only use these if
# received directly from Google. Use is subject to terms of use available at
# https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md.
data_chit8x2
#
_entry.id chit8x2
#
loop_
_atom_type.symbol
C 
N 
O 
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
"Google DeepMind" 1 
"Isomorphic Labs" 2 
#
_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic
_audit_conform.dict_name     mmcif_ma.dic
_audit_conform.dict_version  1.4.5
#
loop_
_chem_comp.formula
_chem_comp.formula_weight
_chem_comp.id
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_smiles
_chem_comp.pdbx_synonyms
_chem_comp.type
? ? LIG_A ? ? CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H]6NC(=O)C)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4NC(=O)C)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O ? non-polymer 
? ? LIG_B ? ? CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H]6NC(=O)C)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4NC(=O)C)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O ? non-polymer 
#
_citation.book_publisher          ?
_citation.country                 UK
_citation.id                      primary
_citation.journal_full            Nature
_citation.journal_id_ASTM         NATUAS
_citation.journal_id_CSD          0006
_citation.journal_id_ISSN         0028-0836
_citation.journal_volume          630
_citation.page_first              493
_citation.page_last               500
_citation.pdbx_database_id_DOI    10.1038/s41586-024-07487-w
_citation.pdbx_database_id_PubMed 38718835
_citation.title                   "Accurate structure prediction of biomolecular interactions with AlphaFold 3"
_citation.year                    2024
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary "Google DeepMind" 1 
primary "Isomorphic Labs" 2 
#
loop_
_entity.id
_entity.pdbx_description
_entity.type
1 . non-polymer 
2 . non-polymer 
#
_ma_data.content_type "model coordinates"
_ma_data.id           1
_ma_data.name         Model
#
_ma_model_list.data_id          1
_ma_model_list.model_group_id   1
_ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.1 @ 2026-08-21 11:58:55)"
_ma_model_list.model_id         1
_ma_model_list.model_name       "Top ranked model"
_ma_model_list.model_type       "Ab initio model"
_ma_model_list.ordinal_id       1
#
loop_
_ma_protocol_step.method_type
_ma_protocol_step.ordinal_id
_ma_protocol_step.protocol_id
_ma_protocol_step.step_id
"coevolution MSA" 1 1 1 
"template search" 2 1 2 
modeling          3 1 3 
#
loop_
_ma_qa_metric.id
_ma_qa_metric.mode
_ma_qa_metric.name
_ma_qa_metric.software_group_id
_ma_qa_metric.type
1 global pLDDT 1 pLDDT 
2 local  pLDDT 1 pLDDT 
#
_ma_qa_metric_global.metric_id    1
_ma_qa_metric_global.metric_value 43.02
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
loop_
_ma_qa_metric_local.label_asym_id
_ma_qa_metric_local.label_comp_id
_ma_qa_metric_local.label_seq_id
_ma_qa_metric_local.metric_id
_ma_qa_metric_local.metric_value
_ma_qa_metric_local.model_id
_ma_qa_metric_local.ordinal_id
A LIG_A . 2 45.08 1 1 
B LIG_B . 2 40.96 1 2 
#
_ma_software_group.group_id    1
_ma_software_group.ordinal_id  1
_ma_software_group.software_id 1
#
loop_
_ma_target_entity.data_id
_ma_target_entity.entity_id
_ma_target_entity.origin
1 1 . 
1 2 . 
#
loop_
_ma_target_entity_instance.asym_id
_ma_target_entity_instance.details
_ma_target_entity_instance.entity_id
A . 1 
B . 2 
#
loop_
_pdbx_data_usage.details
_pdbx_data_usage.id
_pdbx_data_usage.type
_pdbx_data_usage.url
;Non-commercial use only, by using this file you agree to the terms of use found
at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md.
To request access to the AlphaFold 3 model parameters, follow the process set
out at https://github.com/google-deepmind/alphafold3. You may only use these if
received directly from Google. Use is subject to terms of use available at
https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md.
;
1 license    https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md 
;AlphaFold 3 and its output are not intended for, have not been validated for,
and are not approved for clinical use. They are provided "as-is" without any
warranty of any kind, whether expressed or implied. No warranty is given that
use shall not infringe the rights of any third party.
;
2 disclaimer ?                                                                              
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.pdb_ins_code
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.pdb_strand_id
A 1 1 LIG_A . 1 A 
B 1 2 LIG_B . 1 B 
#
_software.classification other
_software.date           ?
_software.description    "Structure prediction"
_software.name           AlphaFold
_software.pdbx_ordinal   1
_software.type           package
_software.version        "AlphaFold-beta-20231127 (25b635fa27adb4b12654a9dc6367a96b1463ec03aa886066ffc6cf0691bbe007)"
#
loop_
_struct_asym.entity_id
_struct_asym.id
1 A 
2 B 
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
HETATM 1   C C1  . LIG_A A 1 . ? -9.893  14.523  -1.069 1.00 20.91 1 A 1 
HETATM 2   C C2  . LIG_A A 1 . ? -9.669  13.061  -0.686 1.00 19.60 1 A 1 
HETATM 3   O O1  . LIG_A A 1 . ? -9.312  12.784  0.420  1.00 27.64 1 A 1 
HETATM 4   N N1  . LIG_A A 1 . ? -9.906  12.147  -1.619 1.00 38.91 1 A 1 
HETATM 5   C C3  . LIG_A A 1 . ? -9.724  10.721  -1.353 1.00 24.31 1 A 1 
HETATM 6   C C4  . LIG_A A 1 . ? -11.056 10.049  -1.265 1.00 25.84 1 A 1 
HETATM 7   O O2  . LIG_A A 1 . ? -12.030 10.605  -0.704 1.00 18.24 1 A 1 
HETATM 8   O O3  . LIG_A A 1 . ? -11.105 8.656   -1.344 1.00 23.95 1 A 1 
HETATM 9   C C5  . LIG_A A 1 . ? -10.243 8.061   -2.392 1.00 34.92 1 A 1 
HETATM 10  C C6  . LIG_A A 1 . ? -10.370 6.554   -2.269 1.00 39.90 1 A 1 
HETATM 11  O O4  . LIG_A A 1 . ? -9.850  6.143   -1.035 1.00 42.37 1 A 1 
HETATM 12  C C7  . LIG_A A 1 . ? -8.771  8.564   -2.250 1.00 25.30 1 A 1 
HETATM 13  O O5  . LIG_A A 1 . ? -7.975  8.005   -3.245 1.00 30.64 1 A 1 
HETATM 14  C C8  . LIG_A A 1 . ? -6.826  7.245   -2.848 1.00 41.14 1 A 1 
HETATM 15  O O6  . LIG_A A 1 . ? -5.756  8.154   -2.472 1.00 34.67 1 A 1 
HETATM 16  C C9  . LIG_A A 1 . ? -4.535  7.506   -2.030 1.00 42.02 1 A 1 
HETATM 17  C C10 . LIG_A A 1 . ? -3.522  8.583   -1.625 1.00 51.33 1 A 1 
HETATM 18  O O7  . LIG_A A 1 . ? -4.069  9.346   -0.595 1.00 55.32 1 A 1 
HETATM 19  C C11 . LIG_A A 1 . ? -3.949  6.581   -3.137 1.00 49.06 1 A 1 
HETATM 20  O O8  . LIG_A A 1 . ? -2.857  5.905   -2.508 1.00 50.45 1 A 1 
HETATM 21  C C12 . LIG_A A 1 . ? -1.684  5.613   -3.264 1.00 61.98 1 A 1 
HETATM 22  O O9  . LIG_A A 1 . ? -1.966  4.334   -3.875 1.00 57.34 1 A 1 
HETATM 23  C C13 . LIG_A A 1 . ? -0.910  3.763   -4.671 1.00 59.77 1 A 1 
HETATM 24  C C14 . LIG_A A 1 . ? -1.424  2.456   -5.260 1.00 64.58 1 A 1 
HETATM 25  O O10 . LIG_A A 1 . ? -2.448  2.725   -6.177 1.00 68.85 1 A 1 
HETATM 26  C C15 . LIG_A A 1 . ? 0.365   3.538   -3.796 1.00 66.02 1 A 1 
HETATM 27  O O11 . LIG_A A 1 . ? 1.409   2.988   -4.620 1.00 57.33 1 A 1 
HETATM 28  C C16 . LIG_A A 1 . ? 1.980   1.782   -4.180 1.00 73.07 1 A 1 
HETATM 29  O O12 . LIG_A A 1 . ? 3.042   2.150   -3.228 1.00 60.85 1 A 1 
HETATM 30  C C17 . LIG_A A 1 . ? 3.806   1.030   -2.706 1.00 67.39 1 A 1 
HETATM 31  C C18 . LIG_A A 1 . ? 4.835   1.589   -1.716 1.00 68.79 1 A 1 
HETATM 32  O O13 . LIG_A A 1 . ? 5.647   2.549   -2.328 1.00 71.66 1 A 1 
HETATM 33  C C19 . LIG_A A 1 . ? 4.453   0.220   -3.872 1.00 66.47 1 A 1 
HETATM 34  O O14 . LIG_A A 1 . ? 5.122   -0.905  -3.279 1.00 64.03 1 A 1 
HETATM 35  C C20 . LIG_A A 1 . ? 6.376   -1.265  -3.745 1.00 68.57 1 A 1 
HETATM 36  O O15 . LIG_A A 1 . ? 6.062   -2.080  -4.914 1.00 65.37 1 A 1 
HETATM 37  C C21 . LIG_A A 1 . ? 7.205   -2.616  -5.591 1.00 60.83 1 A 1 
HETATM 38  C C22 . LIG_A A 1 . ? 6.657   -3.380  -6.799 1.00 68.33 1 A 1 
HETATM 39  O O16 . LIG_A A 1 . ? 5.968   -2.507  -7.635 1.00 73.23 1 A 1 
HETATM 40  C C23 . LIG_A A 1 . ? 7.997   -3.534  -4.625 1.00 63.89 1 A 1 
HETATM 41  O O17 . LIG_A A 1 . ? 9.160   -3.964  -5.317 1.00 57.21 1 A 1 
HETATM 42  C C24 . LIG_A A 1 . ? 9.334   -5.333  -5.494 1.00 54.09 1 A 1 
HETATM 43  O O18 . LIG_A A 1 . ? 9.927   -5.834  -4.257 1.00 54.43 1 A 1 
HETATM 44  C C25 . LIG_A A 1 . ? 10.181  -7.271  -4.303 1.00 53.41 1 A 1 
HETATM 45  C C26 . LIG_A A 1 . ? 10.730  -7.630  -2.941 1.00 57.91 1 A 1 
HETATM 46  O O19 . LIG_A A 1 . ? 9.808   -7.283  -1.990 1.00 67.89 1 A 1 
HETATM 47  C C27 . LIG_A A 1 . ? 11.167  -7.597  -5.433 1.00 58.68 1 A 1 
HETATM 48  O O20 . LIG_A A 1 . ? 11.296  -9.016  -5.482 1.00 43.09 1 A 1 
HETATM 49  C C28 . LIG_A A 1 . ? 12.574  -9.536  -5.469 1.00 34.53 1 A 1 
HETATM 50  O O21 . LIG_A A 1 . ? 13.053  -9.505  -6.842 1.00 21.93 1 A 1 
HETATM 51  C C29 . LIG_A A 1 . ? 14.387  -10.074 -7.012 1.00 25.95 1 A 1 
HETATM 52  C C30 . LIG_A A 1 . ? 14.757  -9.829  -8.463 1.00 30.70 1 A 1 
HETATM 53  O O22 . LIG_A A 1 . ? 13.806  -10.379 -9.319 1.00 49.49 1 A 1 
HETATM 54  C C31 . LIG_A A 1 . ? 14.380  -11.556 -6.616 1.00 21.12 1 A 1 
HETATM 55  O O23 . LIG_A A 1 . ? 15.706  -12.053 -6.728 1.00 13.34 1 A 1 
HETATM 56  C C32 . LIG_A A 1 . ? 15.888  -13.180 -7.477 1.00 10.66 1 A 1 
HETATM 57  O O24 . LIG_A A 1 . ? 15.512  -14.322 -6.663 1.00 7.42  1 A 1 
HETATM 58  C C33 . LIG_A A 1 . ? 15.700  -15.611 -7.300 1.00 9.67  1 A 1 
HETATM 59  C C34 . LIG_A A 1 . ? 15.172  -16.658 -6.354 1.00 7.89  1 A 1 
HETATM 60  O O25 . LIG_A A 1 . ? 13.854  -16.401 -6.094 1.00 10.13 1 A 1 
HETATM 61  C C35 . LIG_A A 1 . ? 17.199  -15.813 -7.639 1.00 11.72 1 A 1 
HETATM 62  O O26 . LIG_A A 1 . ? 17.408  -17.040 -8.261 1.00 14.42 1 A 1 
HETATM 63  C C36 . LIG_A A 1 . ? 17.683  -14.668 -8.552 1.00 15.99 1 A 1 
HETATM 64  O O27 . LIG_A A 1 . ? 19.079  -14.784 -8.802 1.00 11.82 1 A 1 
HETATM 65  C C37 . LIG_A A 1 . ? 17.368  -13.308 -7.887 1.00 10.90 1 A 1 
HETATM 66  N N2  . LIG_A A 1 . ? 17.731  -12.224 -8.796 1.00 15.24 1 A 1 
HETATM 67  C C38 . LIG_A A 1 . ? 18.432  -11.161 -8.442 1.00 7.98  1 A 1 
HETATM 68  O O28 . LIG_A A 1 . ? 18.817  -11.007 -7.311 1.00 17.15 1 A 1 
HETATM 69  C C39 . LIG_A A 1 . ? 18.708  -10.162 -9.519 1.00 10.53 1 A 1 
HETATM 70  C C40 . LIG_A A 1 . ? 13.890  -11.706 -5.179 1.00 33.23 1 A 1 
HETATM 71  O O29 . LIG_A A 1 . ? 13.742  -13.096 -4.883 1.00 28.50 1 A 1 
HETATM 72  C C41 . LIG_A A 1 . ? 12.543  -10.987 -4.973 1.00 31.80 1 A 1 
HETATM 73  N N3  . LIG_A A 1 . ? 12.220  -11.010 -3.541 1.00 44.42 1 A 1 
HETATM 74  C C42 . LIG_A A 1 . ? 11.098  -11.517 -3.073 1.00 29.63 1 A 1 
HETATM 75  O O30 . LIG_A A 1 . ? 10.241  -11.980 -3.771 1.00 39.27 1 A 1 
HETATM 76  C C43 . LIG_A A 1 . ? 10.923  -11.488 -1.577 1.00 32.60 1 A 1 
HETATM 77  C C44 . LIG_A A 1 . ? 10.654  -7.066  -6.763 1.00 55.29 1 A 1 
HETATM 78  O O31 . LIG_A A 1 . ? 11.661  -7.249  -7.766 1.00 47.43 1 A 1 
HETATM 79  C C45 . LIG_A A 1 . ? 10.291  -5.586  -6.652 1.00 56.83 1 A 1 
HETATM 80  N N4  . LIG_A A 1 . ? 9.702   -5.141  -7.923 1.00 64.04 1 A 1 
HETATM 81  C C46 . LIG_A A 1 . ? 10.147  -4.098  -8.591 1.00 52.49 1 A 1 
HETATM 82  O O32 . LIG_A A 1 . ? 11.077  -3.418  -8.216 1.00 56.90 1 A 1 
HETATM 83  C C47 . LIG_A A 1 . ? 9.440   -3.765  -9.879 1.00 52.30 1 A 1 
HETATM 84  C C48 . LIG_A A 1 . ? 8.392   -2.762  -3.354 1.00 64.61 1 A 1 
HETATM 85  O O33 . LIG_A A 1 . ? 9.004   -3.695  -2.425 1.00 61.19 1 A 1 
HETATM 86  C C49 . LIG_A A 1 . ? 7.179   -2.087  -2.722 1.00 62.42 1 A 1 
HETATM 87  N N5  . LIG_A A 1 . ? 7.652   -1.201  -1.633 1.00 69.68 1 A 1 
HETATM 88  C C50 . LIG_A A 1 . ? 7.544   -1.521  -0.347 1.00 62.60 1 A 1 
HETATM 89  O O34 . LIG_A A 1 . ? 7.044   -2.547  0.037  1.00 67.43 1 A 1 
HETATM 90  C C51 . LIG_A A 1 . ? 8.085   -0.497  0.626  1.00 60.68 1 A 1 
HETATM 91  C C52 . LIG_A A 1 . ? 3.373   -0.219  -4.890 1.00 71.00 1 A 1 
HETATM 92  O O35 . LIG_A A 1 . ? 4.000   -0.841  -6.015 1.00 65.49 1 A 1 
HETATM 93  C C53 . LIG_A A 1 . ? 2.536   0.988   -5.369 1.00 68.54 1 A 1 
HETATM 94  N N6  . LIG_A A 1 . ? 1.430   0.520   -6.221 1.00 67.91 1 A 1 
HETATM 95  C C54 . LIG_A A 1 . ? 1.367   0.791   -7.523 1.00 64.15 1 A 1 
HETATM 96  O O36 . LIG_A A 1 . ? 2.198   1.470   -8.096 1.00 65.58 1 A 1 
HETATM 97  C C55 . LIG_A A 1 . ? 0.155   0.224   -8.275 1.00 62.47 1 A 1 
HETATM 98  C C56 . LIG_A A 1 . ? 0.794   4.909   -3.129 1.00 63.94 1 A 1 
HETATM 99  O O37 . LIG_A A 1 . ? 1.883   4.673   -2.240 1.00 57.27 1 A 1 
HETATM 100 C C57 . LIG_A A 1 . ? -0.407  5.534   -2.353 1.00 62.26 1 A 1 
HETATM 101 N N7  . LIG_A A 1 . ? -0.064  6.882   -1.880 1.00 62.43 1 A 1 
HETATM 102 C C58 . LIG_A A 1 . ? -0.028  7.184   -0.573 1.00 53.54 1 A 1 
HETATM 103 O O38 . LIG_A A 1 . ? -0.309  6.395   0.294  1.00 53.64 1 A 1 
HETATM 104 C C59 . LIG_A A 1 . ? 0.332   8.617   -0.235 1.00 48.72 1 A 1 
HETATM 105 C C60 . LIG_A A 1 . ? -5.066  5.618   -3.690 1.00 49.20 1 A 1 
HETATM 106 O O39 . LIG_A A 1 . ? -4.595  4.956   -4.865 1.00 44.91 1 A 1 
HETATM 107 C C61 . LIG_A A 1 . ? -6.349  6.379   -4.071 1.00 39.75 1 A 1 
HETATM 108 N N8  . LIG_A A 1 . ? -7.413  5.462   -4.446 1.00 51.44 1 A 1 
HETATM 109 C C62 . LIG_A A 1 . ? -8.120  5.615   -5.582 1.00 39.06 1 A 1 
HETATM 110 O O40 . LIG_A A 1 . ? -7.934  6.558   -6.346 1.00 42.78 1 A 1 
HETATM 111 C C63 . LIG_A A 1 . ? -9.203  4.617   -5.843 1.00 32.32 1 A 1 
HETATM 112 C C64 . LIG_A A 1 . ? -8.760  10.082  -2.445 1.00 20.30 1 A 1 
HETATM 113 O O41 . LIG_A A 1 . ? -7.444  10.599  -2.305 1.00 24.39 1 A 1 
HETATM 114 C C1  . LIG_B B 2 . ? 13.801  -5.354  6.754  1.00 19.44 1 B 1 
HETATM 115 C C2  . LIG_B B 2 . ? 13.039  -5.027  5.473  1.00 19.00 1 B 1 
HETATM 116 O O1  . LIG_B B 2 . ? 13.210  -3.978  4.920  1.00 23.92 1 B 1 
HETATM 117 N N1  . LIG_B B 2 . ? 12.209  -5.967  5.009  1.00 36.39 1 B 1 
HETATM 118 C C3  . LIG_B B 2 . ? 11.461  -5.768  3.777  1.00 22.68 1 B 1 
HETATM 119 C C4  . LIG_B B 2 . ? 11.960  -6.711  2.741  1.00 21.43 1 B 1 
HETATM 120 O O2  . LIG_B B 2 . ? 13.216  -6.914  2.620  1.00 14.84 1 B 1 
HETATM 121 O O3  . LIG_B B 2 . ? 11.209  -6.775  1.562  1.00 17.15 1 B 1 
HETATM 122 C C5  . LIG_B B 2 . ? 9.748   -6.942  1.754  1.00 30.75 1 B 1 
HETATM 123 C C6  . LIG_B B 2 . ? 9.122   -6.912  0.381  1.00 32.55 1 B 1 
HETATM 124 O O4  . LIG_B B 2 . ? 9.831   -7.837  -0.414 1.00 33.35 1 B 1 
HETATM 125 C C7  . LIG_B B 2 . ? 9.193   -5.812  2.666  1.00 21.21 1 B 1 
HETATM 126 O O5  . LIG_B B 2 . ? 7.799   -5.990  2.785  1.00 30.49 1 B 1 
HETATM 127 C C8  . LIG_B B 2 . ? 6.951   -4.834  2.756  1.00 34.94 1 B 1 
HETATM 128 O O6  . LIG_B B 2 . ? 6.649   -4.512  4.124  1.00 32.72 1 B 1 
HETATM 129 C C9  . LIG_B B 2 . ? 5.791   -3.367  4.311  1.00 40.13 1 B 1 
HETATM 130 C C10 . LIG_B B 2 . ? 5.670   -3.100  5.792  1.00 51.46 1 B 1 
HETATM 131 O O7  . LIG_B B 2 . ? 4.943   -4.096  6.429  1.00 58.06 1 B 1 
HETATM 132 C C11 . LIG_B B 2 . ? 4.391   -3.562  3.626  1.00 42.75 1 B 1 
HETATM 133 O O8  . LIG_B B 2 . ? 3.683   -2.326  3.707  1.00 45.81 1 B 1 
HETATM 134 C C12 . LIG_B B 2 . ? 2.269   -2.297  4.029  1.00 59.82 1 B 1 
HETATM 135 O O9  . LIG_B B 2 . ? 1.529   -2.556  2.810  1.00 54.97 1 B 1 
HETATM 136 C C13 . LIG_B B 2 . ? 0.085   -2.435  2.892  1.00 55.31 1 B 1 
HETATM 137 C C14 . LIG_B B 2 . ? -0.512  -2.774  1.534  1.00 60.68 1 B 1 
HETATM 138 O O10 . LIG_B B 2 . ? -0.533  -4.155  1.372  1.00 67.14 1 B 1 
HETATM 139 C C15 . LIG_B B 2 . ? -0.310  -0.994  3.326  1.00 60.61 1 B 1 
HETATM 140 O O11 . LIG_B B 2 . ? -1.744  -0.889  3.463  1.00 55.16 1 B 1 
HETATM 141 C C16 . LIG_B B 2 . ? -2.402  0.156   2.741  1.00 69.00 1 B 1 
HETATM 142 O O12 . LIG_B B 2 . ? -2.188  1.386   3.516  1.00 57.98 1 B 1 
HETATM 143 C C17 . LIG_B B 2 . ? -2.871  2.553   2.987  1.00 63.55 1 B 1 
HETATM 144 C C18 . LIG_B B 2 . ? -2.455  3.751   3.843  1.00 68.32 1 B 1 
HETATM 145 O O13 . LIG_B B 2 . ? -2.579  3.469   5.203  1.00 70.71 1 B 1 
HETATM 146 C C19 . LIG_B B 2 . ? -4.416  2.293   2.955  1.00 62.15 1 B 1 
HETATM 147 O O14 . LIG_B B 2 . ? -5.076  3.451   2.425  1.00 59.13 1 B 1 
HETATM 148 C C20 . LIG_B B 2 . ? -6.204  3.970   3.143  1.00 63.14 1 B 1 
HETATM 149 O O15 . LIG_B B 2 . ? -7.350  3.121   2.766  1.00 63.15 1 B 1 
HETATM 150 C C21 . LIG_B B 2 . ? -8.615  3.492   3.383  1.00 55.91 1 B 1 
HETATM 151 C C22 . LIG_B B 2 . ? -9.656  2.490   2.888  1.00 66.32 1 B 1 
HETATM 152 O O16 . LIG_B B 2 . ? -9.186  1.198   3.068  1.00 71.94 1 B 1 
HETATM 153 C C23 . LIG_B B 2 . ? -8.998  4.946   3.004  1.00 58.64 1 B 1 
HETATM 154 O O17 . LIG_B B 2 . ? -10.182 5.295   3.756  1.00 48.99 1 B 1 
HETATM 155 C C24 . LIG_B B 2 . ? -11.362 5.700   3.067  1.00 45.33 1 B 1 
HETATM 156 O O18 . LIG_B B 2 . ? -11.225 7.138   2.819  1.00 44.55 1 B 1 
HETATM 157 C C25 . LIG_B B 2 . ? -12.402 7.727   2.130  1.00 43.26 1 B 1 
HETATM 158 C C26 . LIG_B B 2 . ? -12.087 9.190   1.915  1.00 52.12 1 B 1 
HETATM 159 O O19 . LIG_B B 2 . ? -10.765 9.377   1.626  1.00 61.49 1 B 1 
HETATM 160 C C27 . LIG_B B 2 . ? -13.676 7.550   2.976  1.00 47.74 1 B 1 
HETATM 161 O O20 . LIG_B B 2 . ? -14.801 8.037   2.214  1.00 33.03 1 B 1 
HETATM 162 C C28 . LIG_B B 2 . ? -15.579 9.084   2.763  1.00 27.61 1 B 1 
HETATM 163 O O21 . LIG_B B 2 . ? -16.532 8.494   3.696  1.00 15.02 1 B 1 
HETATM 164 C C29 . LIG_B B 2 . ? -17.435 9.472   4.328  1.00 21.11 1 B 1 
HETATM 165 C C30 . LIG_B B 2 . ? -18.258 8.710   5.347  1.00 23.11 1 B 1 
HETATM 166 O O22 . LIG_B B 2 . ? -18.806 7.560   4.791  1.00 41.90 1 B 1 
HETATM 167 C C31 . LIG_B B 2 . ? -18.307 10.171  3.262  1.00 17.23 1 B 1 
HETATM 168 O O23 . LIG_B B 2 . ? -19.103 11.173  3.899  1.00 8.72  1 B 1 
HETATM 169 C C32 . LIG_B B 2 . ? -20.448 11.253  3.551  1.00 7.22  1 B 1 
HETATM 170 O O24 . LIG_B B 2 . ? -20.568 11.990  2.297  1.00 5.23  1 B 1 
HETATM 171 C C33 . LIG_B B 2 . ? -21.938 12.212  1.826  1.00 9.49  1 B 1 
HETATM 172 C C34 . LIG_B B 2 . ? -21.860 12.902  0.485  1.00 8.11  1 B 1 
HETATM 173 O O25 . LIG_B B 2 . ? -21.070 12.157  -0.351 1.00 10.50 1 B 1 
HETATM 174 C C35 . LIG_B B 2 . ? -22.715 13.056  2.865  1.00 9.77  1 B 1 
HETATM 175 O O26 . LIG_B B 2 . ? -24.021 13.274  2.442  1.00 9.59  1 B 1 
HETATM 176 C C36 . LIG_B B 2 . ? -22.697 12.335  4.219  1.00 13.46 1 B 1 
HETATM 177 O O27 . LIG_B B 2 . ? -23.332 13.143  5.214  1.00 8.42  1 B 1 
HETATM 178 C C37 . LIG_B B 2 . ? -21.238 12.024  4.643  1.00 8.97  1 B 1 
HETATM 179 N N2  . LIG_B B 2 . ? -21.231 11.267  5.881  1.00 10.21 1 B 1 
HETATM 180 C C38 . LIG_B B 2 . ? -20.502 11.592  6.932  1.00 6.34  1 B 1 
HETATM 181 O O28 . LIG_B B 2 . ? -19.764 12.546  6.916  1.00 10.72 1 B 1 
HETATM 182 C C39 . LIG_B B 2 . ? -20.641 10.703  8.128  1.00 9.96  1 B 1 
HETATM 183 C C40 . LIG_B B 2 . ? -17.407 10.826  2.218  1.00 30.29 1 B 1 
HETATM 184 O O29 . LIG_B B 2 . ? -18.216 11.347  1.157  1.00 21.73 1 B 1 
HETATM 185 C C41 . LIG_B B 2 . ? -16.384 9.811   1.649  1.00 25.32 1 B 1 
HETATM 186 N N3  . LIG_B B 2 . ? -15.497 10.559  0.770  1.00 29.93 1 B 1 
HETATM 187 C C42 . LIG_B B 2 . ? -15.485 10.366  -0.544 1.00 23.37 1 B 1 
HETATM 188 O O30 . LIG_B B 2 . ? -16.142 9.516   -1.090 1.00 30.25 1 B 1 
HETATM 189 C C43 . LIG_B B 2 . ? -14.588 11.278  -1.349 1.00 25.15 1 B 1 
HETATM 190 C C44 . LIG_B B 2 . ? -13.889 6.079   3.326  1.00 48.60 1 B 1 
HETATM 191 O O31 . LIG_B B 2 . ? -14.988 5.986   4.244  1.00 39.20 1 B 1 
HETATM 192 C C45 . LIG_B B 2 . ? -12.609 5.474   3.941  1.00 48.28 1 B 1 
HETATM 193 N N4  . LIG_B B 2 . ? -12.831 4.040   4.154  1.00 56.79 1 B 1 
HETATM 194 C C46 . LIG_B B 2 . ? -12.591 3.442   5.296  1.00 47.50 1 B 1 
HETATM 195 O O32 . LIG_B B 2 . ? -12.179 4.024   6.272  1.00 50.53 1 B 1 
HETATM 196 C C47 . LIG_B B 2 . ? -12.871 1.958   5.360  1.00 52.57 1 B 1 
HETATM 197 C C48 . LIG_B B 2 . ? -7.832  5.914   3.344  1.00 59.96 1 B 1 
HETATM 198 O O33 . LIG_B B 2 . ? -8.172  7.228   2.846  1.00 59.28 1 B 1 
HETATM 199 C C49 . LIG_B B 2 . ? -6.496  5.424   2.762  1.00 58.99 1 B 1 
HETATM 200 N N5  . LIG_B B 2 . ? -5.406  6.294   3.244  1.00 67.25 1 B 1 
HETATM 201 C C50 . LIG_B B 2 . ? -4.457  6.757   2.442  1.00 61.34 1 B 1 
HETATM 202 O O34 . LIG_B B 2 . ? -4.420  6.483   1.267  1.00 64.71 1 B 1 
HETATM 203 C C51 . LIG_B B 2 . ? -3.409  7.625   3.090  1.00 62.53 1 B 1 
HETATM 204 C C52 . LIG_B B 2 . ? -4.705  1.039   2.086  1.00 68.81 1 B 1 
HETATM 205 O O35 . LIG_B B 2 . ? -6.108  0.753   2.136  1.00 64.81 1 B 1 
HETATM 206 C C53 . LIG_B B 2 . ? -3.888  -0.184  2.586  1.00 65.48 1 B 1 
HETATM 207 N N6  . LIG_B B 2 . ? -4.042  -1.297  1.625  1.00 63.83 1 B 1 
HETATM 208 C C54 . LIG_B B 2 . ? -4.638  -2.436  1.961  1.00 61.41 1 B 1 
HETATM 209 O O36 . LIG_B B 2 . ? -5.055  -2.652  3.072  1.00 64.17 1 B 1 
HETATM 210 C C55 . LIG_B B 2 . ? -4.723  -3.478  0.857  1.00 60.88 1 B 1 
HETATM 211 C C56 . LIG_B B 2 . ? 0.427   -0.658  4.697  1.00 60.31 1 B 1 
HETATM 212 O O37 . LIG_B B 2 . ? 0.159   0.707   5.046  1.00 55.39 1 B 1 
HETATM 213 C C57 . LIG_B B 2 . ? 1.953   -0.878  4.585  1.00 57.53 1 B 1 
HETATM 214 N N7  . LIG_B B 2 . ? 2.599   -0.717  5.901  1.00 60.64 1 B 1 
HETATM 215 C C58 . LIG_B B 2 . ? 3.640   0.114   6.090  1.00 50.40 1 B 1 
HETATM 216 O O38 . LIG_B B 2 . ? 4.138   0.768   5.209  1.00 52.17 1 B 1 
HETATM 217 C C59 . LIG_B B 2 . ? 4.205   0.161   7.496  1.00 46.36 1 B 1 
HETATM 218 C C60 . LIG_B B 2 . ? 4.622   -3.960  2.139  1.00 42.25 1 B 1 
HETATM 219 O O39 . LIG_B B 2 . ? 3.357   -4.334  1.563  1.00 39.14 1 B 1 
HETATM 220 C C61 . LIG_B B 2 . ? 5.607   -5.135  2.005  1.00 33.47 1 B 1 
HETATM 221 N N8  . LIG_B B 2 . ? 5.912   -5.360  0.588  1.00 47.54 1 B 1 
HETATM 222 C C62 . LIG_B B 2 . ? 5.656   -6.527  -0.022 1.00 34.18 1 B 1 
HETATM 223 O O40 . LIG_B B 2 . ? 5.210   -7.486  0.563  1.00 37.56 1 B 1 
HETATM 224 C C63 . LIG_B B 2 . ? 6.030   -6.617  -1.462 1.00 26.09 1 B 1 
HETATM 225 C C64 . LIG_B B 2 . ? 9.929   -5.911  4.003  1.00 19.70 1 B 1 
HETATM 226 O O41 . LIG_B B 2 . ? 9.460   -4.877  4.887  1.00 21.11 1 B 1 
#
