# 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_counting-tokens-test
#
_entry.id counting-tokens-test
#
loop_
_atom_type.symbol
C  
MG 
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
#
_chem_comp.formula        "C55 H74 Mg N4 O6"
_chem_comp.formula_weight 911.504
_chem_comp.id             BCL
_chem_comp.mon_nstd_flag  .
_chem_comp.name           "BACTERIOCHLOROPHYLL A"
_chem_comp.pdbx_smiles    "[Mg++].CC[C@@H]1[C@@H](C)C2=Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(C)=O"
_chem_comp.pdbx_synonyms  ?
_chem_comp.type           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 
#
_entity.id               1
_entity.pdbx_description .
_entity.type             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 (3.0.0 @ 2025-02-05 15:34:07)"
_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 67.04
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
_ma_software_group.group_id    1
_ma_software_group.ordinal_id  1
_ma_software_group.software_id 1
#
_ma_target_entity.data_id   1
_ma_target_entity.entity_id 1
_ma_target_entity.origin    .
#
_ma_target_entity_instance.asym_id   A
_ma_target_entity_instance.details   .
_ma_target_entity_instance.entity_id 1
#
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 ?                                                                              
#
_pdbx_nonpoly_scheme.asym_id       A
_pdbx_nonpoly_scheme.auth_seq_num  1
_pdbx_nonpoly_scheme.entity_id     1
_pdbx_nonpoly_scheme.mon_id        BCL
_pdbx_nonpoly_scheme.pdb_ins_code  .
_pdbx_nonpoly_scheme.pdb_seq_num   1
_pdbx_nonpoly_scheme.pdb_strand_id A
#
_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)"
#
_struct_asym.entity_id 1
_struct_asym.id        A
#
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  MG MG  . BCL A 1 . ? -1.340 1.781  3.071   1.00 87.51 1 A 1 
HETATM 2  C  CHA . BCL A 1 . ? -1.141 -1.532 3.435   1.00 79.88 1 A 1 
HETATM 3  C  CHB . BCL A 1 . ? 1.646  2.159  4.525   1.00 81.33 1 A 1 
HETATM 4  C  CHC . BCL A 1 . ? -1.407 5.024  2.341   1.00 79.48 1 A 1 
HETATM 5  C  CHD . BCL A 1 . ? -4.361 1.386  1.488   1.00 84.40 1 A 1 
HETATM 6  N  NA  . BCL A 1 . ? 0.025  0.518  3.869   1.00 80.38 1 A 1 
HETATM 7  C  C1A . BCL A 1 . ? -0.049 -0.835 3.902   1.00 79.00 1 A 1 
HETATM 8  C  C2A . BCL A 1 . ? 1.163  -1.436 4.509   1.00 78.28 1 A 1 
HETATM 9  C  C3A . BCL A 1 . ? 1.948  -0.246 4.948   1.00 79.27 1 A 1 
HETATM 10 C  C4A . BCL A 1 . ? 1.184  0.891  4.434   1.00 80.56 1 A 1 
HETATM 11 C  CMA . BCL A 1 . ? 2.113  -0.166 6.474   1.00 79.95 1 A 1 
HETATM 12 C  CAA . BCL A 1 . ? 1.913  -2.296 3.516   1.00 79.40 1 A 1 
HETATM 13 C  CBA . BCL A 1 . ? 2.066  -1.639 2.171   1.00 74.42 1 A 1 
HETATM 14 C  CGA . BCL A 1 . ? 2.145  -2.584 1.066   1.00 69.13 1 A 1 
HETATM 15 O  O1A . BCL A 1 . ? 2.192  -3.784 1.147   1.00 71.47 1 A 1 
HETATM 16 O  O2A . BCL A 1 . ? 2.155  -2.018 -0.129  1.00 65.09 1 A 1 
HETATM 17 N  NB  . BCL A 1 . ? -0.105 3.318  3.389   1.00 76.12 1 A 1 
HETATM 18 C  C1B . BCL A 1 . ? 1.088  3.288  4.022   1.00 79.54 1 A 1 
HETATM 19 C  C2B . BCL A 1 . ? 1.682  4.578  4.061   1.00 81.82 1 A 1 
HETATM 20 C  C3B . BCL A 1 . ? 0.796  5.407  3.421   1.00 81.17 1 A 1 
HETATM 21 C  C4B . BCL A 1 . ? -0.313 4.606  3.019   1.00 78.27 1 A 1 
HETATM 22 C  CMB . BCL A 1 . ? 2.999  4.867  4.684   1.00 81.73 1 A 1 
HETATM 23 C  CAB . BCL A 1 . ? 0.896  6.852  3.129   1.00 83.24 1 A 1 
HETATM 24 O  OBB . BCL A 1 . ? 0.027  7.433  2.588   1.00 87.80 1 A 1 
HETATM 25 C  CBB . BCL A 1 . ? 2.105  7.592  3.486   1.00 83.33 1 A 1 
HETATM 26 N  NC  . BCL A 1 . ? -2.675 2.988  2.137   1.00 80.33 1 A 1 
HETATM 27 C  C1C . BCL A 1 . ? -2.485 4.294  1.915   1.00 81.52 1 A 1 
HETATM 28 C  C2C . BCL A 1 . ? -3.554 4.924  1.101   1.00 84.48 1 A 1 
HETATM 29 C  C3C . BCL A 1 . ? -4.523 3.778  0.915   1.00 86.13 1 A 1 
HETATM 30 C  C4C . BCL A 1 . ? -3.831 2.634  1.533   1.00 84.61 1 A 1 
HETATM 31 C  CMC . BCL A 1 . ? -4.140 6.117  1.863   1.00 86.78 1 A 1 
HETATM 32 C  CAC . BCL A 1 . ? -4.838 3.363  -0.498  1.00 89.67 1 A 1 
HETATM 33 C  CBC . BCL A 1 . ? -4.945 4.388  -1.531  1.00 88.53 1 A 1 
HETATM 34 N  ND  . BCL A 1 . ? -2.533 0.331  2.565   1.00 84.27 1 A 1 
HETATM 35 C  C1D . BCL A 1 . ? -3.752 0.272  1.947   1.00 82.71 1 A 1 
HETATM 36 C  C2D . BCL A 1 . ? -4.207 -1.079 1.857   1.00 84.23 1 A 1 
HETATM 37 C  C3D . BCL A 1 . ? -3.216 -1.811 2.440   1.00 82.74 1 A 1 
HETATM 38 C  C4D . BCL A 1 . ? -2.231 -0.922 2.857   1.00 80.54 1 A 1 
HETATM 39 C  CMD . BCL A 1 . ? -5.469 -1.569 1.241   1.00 85.88 1 A 1 
HETATM 40 C  CAD . BCL A 1 . ? -2.786 -3.132 2.763   1.00 82.64 1 A 1 
HETATM 41 O  OBD . BCL A 1 . ? -3.392 -4.203 2.558   1.00 84.35 1 A 1 
HETATM 42 C  CBD . BCL A 1 . ? -1.398 -3.042 3.384   1.00 80.40 1 A 1 
HETATM 43 C  CGD . BCL A 1 . ? -1.359 -3.752 4.694   1.00 79.83 1 A 1 
HETATM 44 O  O1D . BCL A 1 . ? -1.273 -4.964 4.769   1.00 80.10 1 A 1 
HETATM 45 O  O2D . BCL A 1 . ? -1.394 -3.038 5.807   1.00 76.05 1 A 1 
HETATM 46 C  CED . BCL A 1 . ? -1.249 -3.706 7.093   1.00 73.48 1 A 1 
HETATM 47 C  C1  . BCL A 1 . ? 2.139  -2.839 -1.239  1.00 66.67 1 A 1 
HETATM 48 C  C2  . BCL A 1 . ? 1.955  -2.065 -2.417  1.00 61.50 1 A 1 
HETATM 49 C  C3  . BCL A 1 . ? 1.857  -2.568 -3.589  1.00 56.67 1 A 1 
HETATM 50 C  C4  . BCL A 1 . ? 2.023  -4.011 -3.884  1.00 61.63 1 A 1 
HETATM 51 C  C5  . BCL A 1 . ? 1.627  -1.669 -4.708  1.00 55.39 1 A 1 
HETATM 52 C  C6  . BCL A 1 . ? 0.765  -2.218 -5.744  1.00 50.48 1 A 1 
HETATM 53 C  C7  . BCL A 1 . ? 0.716  -1.303 -6.883  1.00 40.73 1 A 1 
HETATM 54 C  C8  . BCL A 1 . ? -0.345 -1.561 -7.838  1.00 31.08 1 A 1 
HETATM 55 C  C9  . BCL A 1 . ? -0.455 -2.983 -8.305  1.00 35.41 1 A 1 
HETATM 56 C  C10 . BCL A 1 . ? -0.102 -0.619 -8.991  1.00 31.53 1 A 1 
HETATM 57 C  C11 . BCL A 1 . ? -1.289 0.138  -9.384  1.00 30.19 1 A 1 
HETATM 58 C  C12 . BCL A 1 . ? -0.981 0.971  -10.549 1.00 27.20 1 A 1 
HETATM 59 C  C13 . BCL A 1 . ? -1.899 2.031  -10.818 1.00 20.72 1 A 1 
HETATM 60 C  C14 . BCL A 1 . ? -3.328 1.582  -10.917 1.00 27.73 1 A 1 
HETATM 61 C  C15 . BCL A 1 . ? -1.461 2.830  -11.999 1.00 23.48 1 A 1 
HETATM 62 C  C16 . BCL A 1 . ? -0.319 2.261  -12.759 1.00 21.58 1 A 1 
HETATM 63 C  C17 . BCL A 1 . ? 0.381  3.277  -13.570 1.00 18.25 1 A 1 
HETATM 64 C  C18 . BCL A 1 . ? 1.541  2.758  -14.341 1.00 13.11 1 A 1 
HETATM 65 C  C19 . BCL A 1 . ? 2.132  3.844  -15.168 1.00 13.00 1 A 1 
HETATM 66 C  C20 . BCL A 1 . ? 2.538  2.081  -13.497 1.00 16.57 1 A 1 
#
