cif in ioSPI.iotools.atomic_models.read_gemmi_model

geoffwoollard commented 2 years ago

This test in https://github.com/compSPI/ioSPI/blob/master/tests/test_iotools/test_atomic_models.py does not work, so I removed it to pass the CI tests.

    def test_write_gemmi_model_cif(self):
        """Test test_write_gemmi_model_cif."""
        path_input = "2dhb.cif"
        os.system("wget https://files.rcsb.org/download/" + path_input)
        model = read_gemmi_model(path_input)
        path_output = "test_" + path_input
        write_gemmi_model(path_output, model)
        model = read_gemmi_model(path_output)
        assert model.__class__ is gemmi.Model

See the error in this PR linting/testing fail https://github.com/compSPI/ioSPI/runs/4148829072?check_suite_focus=true

Run $CONDA/bin/pytest --cov-report term --cov-report xml:coverage.xml --cov=ioSPI tests
  $CONDA/bin/pytest --cov-report term --cov-report xml:coverage.xml --cov=ioSPI tests
  shell: /bin/bash -e {0}
  env:
    pythonLocation: /opt/hostedtoolcache/Python/3.7.12/x64
    LD_LIBRARY_PATH: /opt/hostedtoolcache/Python/3.7.12/x64/lib
============================= test session starts ==============================
platform linux -- Python 3.9.5, pytest-6.2.5, py-1.11.0, pluggy-1.0.0
rootdir: /home/runner/work/ioSPI/ioSPI, configfile: pytest.ini, testpaths: tests
plugins: cov-3.0.0
collected 19 items

tests/test_fourier.py .......                                            [ 36%]
tests/test_iotools/test_atomic_models.py ......F                         [ 73%]
tests/test_iotools/test_cryo_dataset.py .....                            [100%]

=================================== FAILURES ===================================
_________________ TestAtomicModels.test_write_gemmi_model_cif __________________

self = <tests.test_iotools.test_atomic_models.TestAtomicModels object at 0x7f4ae9928b80>

    def test_write_gemmi_model_cif(self):
        """Test test_write_gemmi_model_cif."""
        path_input = "2dhb.cif"
        os.system("wget https://files.rcsb.org/download/" + path_input)
        model = read_gemmi_model(path_input)
        path_output = "test_" + path_input
        write_gemmi_model(path_output, model)
>       model = read_gemmi_model(path_output)

tests/test_iotools/test_atomic_models.py:70: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
ioSPI/iotools/atomic_models.py:47: in read_gemmi_model
    model = read_gemmi_model_from_cif(path, i_model, clean)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

path = 'test_2dhb.cif', i_model = 0, clean = True

    def read_gemmi_model_from_cif(path, i_model=0, clean=True):
        """Read Gemmi Model from CIF file.

        Parameters
        ----------
        path : string
            Path to mmCIF file.
        i_model : integer
            Optional, default: 0
            Index of the returned model in the Gemmi Structure.
        clean : bool
            Optional, default: True
            If True, use Gemmi remove_* methods to clean up structure.

        Returns
        -------
        model : Gemmi Class
            Gemmi model
        """
        cif_block = gemmi.cif.read(path)[0]
        structure = gemmi.make_structure_from_block(cif_block)
        if clean:
            structure = clean_gemmi_structure(structure)
        model = structure[i_model]
>       assembly = structure.assemblies[i_model]
E       IndexError

ioSPI/iotools/atomic_models.py:107: IndexError
----------------------------- Captured stderr call -----------------------------
--2021-11-09 06:53:24--  https://files.rcsb.org/download/2dhb.cif
Resolving files.rcsb.org (files.rcsb.org)... 132.249.210.234
Connecting to files.rcsb.org (files.rcsb.org)|132.249.210.234|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: unspecified [application/octet-stream]
Saving to: ‘2dhb.cif.1’

     0K .......... .......... .......... .......... ..........  262K
    50K .......... .......... .......... .......... ..........  435K
   100K .......... .......... .......... .......... ..........  437K
   150K .......... .......... .......... .......... ..........  438K
   200K .......... .......... .......... .......... ..........  437K
   250K ........                                               85.2M=0.6s

2021-11-09 06:53:25 (398 KB/s) - ‘2dhb.cif.1’ saved [264482]

I reproduced this error locally. Im not expert in gemmi. @fredericpoitevin , why don't you have a look

IndexError                                Traceback (most recent call last)
/var/folders/bg/cb0cr7ls61352lhy50167r0c0000gn/T/ipykernel_59450/248211781.py in <module>
----> 1 read_gemmi_model(path_output)

~/repos/ioSPI/ioSPI/iotools/atomic_models.py in read_gemmi_model(path, i_model, clean)
     45             model = read_gemmi_model_from_pdb(path, i_model, clean)
     46         elif is_cif:
---> 47             model = read_gemmi_model_from_cif(path, i_model, clean)
     48         else:
     49             model = None

~/repos/ioSPI/ioSPI/iotools/atomic_models.py in read_gemmi_model_from_cif(path, i_model, clean)
    105         structure = clean_gemmi_structure(structure)
    106     model = structure[i_model]
--> 107     assembly = structure.assemblies[i_model]
    108     chain_naming = gemmi.HowToNameCopiedChain.AddNumber
    109     model = gemmi.make_assembly(assembly, model, chain_naming)

IndexError:

geoffwoollard commented 2 years ago

I looked a bit closer. The 2dhb.cif file from the pdb looks like this

data_2DHB
# 
_entry.id   2DHB 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.292 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   2DHB         
WWPDB D_1000177994 
# 
_pdbx_database_PDB_obs_spr.id               SPRSDE 
_pdbx_database_PDB_obs_spr.date             1977-06-07 
_pdbx_database_PDB_obs_spr.pdb_id           2DHB 
_pdbx_database_PDB_obs_spr.replace_pdb_id   1DHB 
_pdbx_database_PDB_obs_spr.details          ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.entry_id                        2DHB 
_pdbx_database_status.recvd_initial_deposition_date   1973-11-01 
_pdbx_database_status.deposit_site                    ? 
_pdbx_database_status.process_site                    BNL 
_pdbx_database_status.SG_entry                        . 
_pdbx_database_status.status_code_sf                  ? 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.pdb_format_compatible           Y 
_pdbx_database_status.methods_development_category    ? 
# 
_audit_author.name               'Perutz, M.F.' 
_audit_author.pdbx_ordinal       1 
_audit_author.identifier_ORCID   ? 
# 
loop_
_citation.id 
_citation.title 
_citation.journal_abbrev 
_citation.journal_volume 
_citation.page_first 
_citation.page_last 
_citation.year 
_citation.journal_id_ASTM 
_citation.country 
_citation.journal_id_ISSN 
_citation.journal_id_CSD 
_citation.book_publisher 
_citation.pdbx_database_id_PubMed 
_citation.pdbx_database_id_DOI 
primary 'Three dimensional fourier synthesis of horse deoxyhaemoglobin at 2.8 Angstrom units resolution.' Nature 228 551 552 1970 
NATUAS UK 0028-0836     0006 ?                                                            5472471 10.1038/228551a0 
1       'A Correction to the Sequence of the Alpha Chain of Horse Haemoglobin'                            J.Mol.Biol. 103 675 ?   
1976 JMOBAK UK 0022-2836     0070 ?                                                            ?       ?                
2       ?                                                                                                 
'Atlas of Macromolecular Structure on Microfiche'        ?   57  ?   1976 ?      ?  0-917934-01-6 0434 
'Tracor Jitco,Inc.,Rockville,Md.'                            ?       ?                
3       ?                                                                                                 
'Atlas of Protein Sequence and Structure (Data Section)' 5   59  ?   1972 ?      ?  0-912466-02-2 0435 
'National Biomedical Research Foundation, Silver Spring,Md.' ?       ?                
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Bolton, W.'   1 
primary 'Perutz, M.F.' 2 
1       'Ladner, R.C.' 3 
1       'Air, G.M.'    4 
1       'Fogg, J.H.'   5 
# 
loop_
_citation_editor.citation_id 
_citation_editor.name 
_citation_editor.ordinal 
2 'Feldmann, R.J.' 1 
3 'Dayhoff, M.O.'  2 
# 
_cell.entry_id           2DHB 
_cell.length_a           76.960 
_cell.length_b           81.700 
_cell.length_c           92.630 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              8 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         2DHB 
_symmetry.space_group_name_H-M             'C 2 2 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                20 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     man 'HEMOGLOBIN (DEOXY) (ALPHA CHAIN)' 15138.280 1 ? ? ? ? 
2 polymer     man 'HEMOGLOBIN (DEOXY) (BETA CHAIN)'  16004.222 1 ? ? ? ? 
3 non-polymer syn 'PROTOPORPHYRIN IX CONTAINING FE'  616.487   2 ? ? ? ? 
4 water       nat water                              18.015    2 ? ? ? ? 
# 
loop_
_entity_poly.entity_id 
_entity_poly.type 
_entity_poly.nstd_linkage 
_entity_poly.nstd_monomer 
_entity_poly.pdbx_seq_one_letter_code 
_entity_poly.pdbx_seq_one_letter_code_can 
_entity_poly.pdbx_strand_id 
_entity_poly.pdbx_target_identifier 
1 'polypeptide(L)' no no 
;VLSAADKTNVKAAWSKVGGHAGEYGAEALERMFLGFPTTKTYFPHFDLSHGSAQVKAHGKKVADGLTLAVGHLDDLPGAL
SDLSNLHAHKLRVDPVNFKLLSHCLLSTLAVHLPNDFTPAVHASLDKFLSSVSTVLTSKYR
;
;VLSAADKTNVKAAWSKVGGHAGEYGAEALERMFLGFPTTKTYFPHFDLSHGSAQVKAHGKKVADGLTLAVGHLDDLPGAL
SDLSNLHAHKLRVDPVNFKLLSHCLLSTLAVHLPNDFTPAVHASLDKFLSSVSTVLTSKYR
;
A ? 
2 'polypeptide(L)' no no 
;VQLSGEEKAAVLALWDKVNEEEVGGEALGRLLVVYPWTQRFFDSFGDLSNPGAVMGNPKVKAHGKKVLHSFGEGVHHLDN
LKGTFAALSELHCDKLHVDPENFRLLGNVLALVVARHFGKDFTPELQASYQKVVAGVANALAHKYH
;
;VQLSGEEKAAVLALWDKVNEEEVGGEALGRLLVVYPWTQRFFDSFGDLSNPGAVMGNPKVKAHGKKVLHSFGEGVHHLDN
LKGTFAALSELHCDKLHVDPENFRLLGNVLALVVARHFGKDFTPELQASYQKVVAGVANALAHKYH
;
B ? 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   VAL n 
1 2   LEU n 
1 3   SER n 
1 4   ALA n 
1 5   ALA n 
1 6   ASP n 
1 7   LYS n 
1 8   THR n 
1 9   ASN n 
1 10  VAL n 
1 11  LYS n 
1 12  ALA n 
1 13  ALA n 
1 14  TRP n 
1 15  SER n 
1 16  LYS n 
1 17  VAL n 
1 18  GLY n 
1 19  GLY n 
1 20  HIS n 
1 21  ALA n 
1 22  GLY n 
1 23  GLU n 
1 24  TYR n 
1 25  GLY n 
1 26  ALA n 
1 27  GLU n 
1 28  ALA n 
1 29  LEU n 
1 30  GLU n 
1 31  ARG n 
1 32  MET n 
1 33  PHE n 
1 34  LEU n 
1 35  GLY n 
1 36  PHE n 
1 37  PRO n 
1 38  THR n 
1 39  THR n 
1 40  LYS n 
1 41  THR n 
1 42  TYR n 
1 43  PHE n 
1 44  PRO n 
1 45  HIS n 
1 46  PHE n 
1 47  ASP n 
1 48  LEU n 
1 49  SER n 
1 50  HIS n 
1 51  GLY n 
1 52  SER n 
1 53  ALA n 
1 54  GLN n 
1 55  VAL n 
1 56  LYS n 
1 57  ALA n 
1 58  HIS n 
1 59  GLY n 
1 60  LYS n 
1 61  LYS n 
1 62  VAL n 
1 63  ALA n 
1 64  ASP n 
1 65  GLY n 
1 66  LEU n 
1 67  THR n 
1 68  LEU n 
1 69  ALA n 
1 70  VAL n 
1 71  GLY n 
1 72  HIS n 
1 73  LEU n 
1 74  ASP n 
1 75  ASP n 
1 76  LEU n 
1 77  PRO n 
1 78  GLY n 
1 79  ALA n 
1 80  LEU n 
1 81  SER n 
1 82  ASP n 
1 83  LEU n 
1 84  SER n 
1 85  ASN n 
1 86  LEU n 
1 87  HIS n 
1 88  ALA n 
1 89  HIS n 
1 90  LYS n 
1 91  LEU n 
1 92  ARG n 
1 93  VAL n 
1 94  ASP n 
1 95  PRO n 
1 96  VAL n 
1 97  ASN n 
1 98  PHE n 
1 99  LYS n 
1 100 LEU n 
1 101 LEU n 
1 102 SER n 
1 103 HIS n 
1 104 CYS n 
1 105 LEU n 
1 106 LEU n 
1 107 SER n 
1 108 THR n 
1 109 LEU n 
1 110 ALA n 
1 111 VAL n 
1 112 HIS n 
1 113 LEU n 
1 114 PRO n 
1 115 ASN n 
1 116 ASP n 
1 117 PHE n 
1 118 THR n 
1 119 PRO n 
1 120 ALA n 
1 121 VAL n 
1 122 HIS n 
1 123 ALA n 
1 124 SER n 
1 125 LEU n 
1 126 ASP n 
1 127 LYS n 
1 128 PHE n 
1 129 LEU n 
1 130 SER n 
1 131 SER n 
1 132 VAL n 
1 133 SER n 
1 134 THR n 
1 135 VAL n 
1 136 LEU n 
1 137 THR n 
1 138 SER n 
1 139 LYS n 
1 140 TYR n 
1 141 ARG n 
2 1   VAL n 
2 2   GLN n 
2 3   LEU n 
2 4   SER n 
2 5   GLY n 
2 6   GLU n 
2 7   GLU n 
2 8   LYS n 
2 9   ALA n 
2 10  ALA n 
2 11  VAL n 
2 12  LEU n 
2 13  ALA n 
2 14  LEU n 
2 15  TRP n 
2 16  ASP n 
2 17  LYS n 
2 18  VAL n 
2 19  ASN n 
2 20  GLU n 
2 21  GLU n 
2 22  GLU n 
2 23  VAL n 
2 24  GLY n 
2 25  GLY n 
2 26  GLU n 
2 27  ALA n 
2 28  LEU n 
2 29  GLY n 
2 30  ARG n 
2 31  LEU n 
2 32  LEU n 
2 33  VAL n 
2 34  VAL n 
2 35  TYR n 
2 36  PRO n 
2 37  TRP n 
2 38  THR n 
2 39  GLN n 
2 40  ARG n 
2 41  PHE n 
2 42  PHE n 
2 43  ASP n 
2 44  SER n 
2 45  PHE n 
2 46  GLY n 
2 47  ASP n 
2 48  LEU n 
2 49  SER n 
2 50  ASN n 
2 51  PRO n 
2 52  GLY n 
2 53  ALA n 
2 54  VAL n 
2 55  MET n 
2 56  GLY n 
2 57  ASN n 
2 58  PRO n 
2 59  LYS n 
2 60  VAL n 
2 61  LYS n 
2 62  ALA n 
2 63  HIS n 
2 64  GLY n 
2 65  LYS n 
2 66  LYS n 
2 67  VAL n 
2 68  LEU n 
2 69  HIS n 
2 70  SER n 
2 71  PHE n 
2 72  GLY n 
2 73  GLU n 
2 74  GLY n 
2 75  VAL n 
2 76  HIS n 
2 77  HIS n 
2 78  LEU n 
2 79  ASP n 
2 80  ASN n 
2 81  LEU n 
2 82  LYS n 
2 83  GLY n 
2 84  THR n 
2 85  PHE n 
2 86  ALA n 
2 87  ALA n 
2 88  LEU n 
2 89  SER n 
2 90  GLU n 
2 91  LEU n 
2 92  HIS n 
2 93  CYS n 
2 94  ASP n 
2 95  LYS n 
2 96  LEU n 
2 97  HIS n 
2 98  VAL n 
2 99  ASP n 
2 100 PRO n 
2 101 GLU n 
2 102 ASN n 
2 103 PHE n 
2 104 ARG n 
2 105 LEU n 
2 106 LEU n 
2 107 GLY n 
2 108 ASN n 
2 109 VAL n 
2 110 LEU n 
2 111 ALA n 
2 112 LEU n 
2 113 VAL n 
2 114 VAL n 
2 115 ALA n 
2 116 ARG n 
2 117 HIS n 
2 118 PHE n 
2 119 GLY n 
2 120 LYS n 
2 121 ASP n 
2 122 PHE n 
2 123 THR n 
2 124 PRO n 
2 125 GLU n 
2 126 LEU n 
2 127 GLN n 
2 128 ALA n 
2 129 SER n 
2 130 TYR n 
2 131 GLN n 
2 132 LYS n 
2 133 VAL n 
2 134 VAL n 
2 135 ALA n 
2 136 GLY n 
2 137 VAL n 
2 138 ALA n 
2 139 ASN n 
2 140 ALA n 
2 141 LEU n 
2 142 ALA n 
2 143 HIS n 
2 144 LYS n 
2 145 TYR n 
2 146 HIS n 
# 
loop_
_entity_src_gen.entity_id 
_entity_src_gen.pdbx_src_id 
_entity_src_gen.pdbx_alt_source_flag 
_entity_src_gen.pdbx_seq_type 
_entity_src_gen.pdbx_beg_seq_num 
_entity_src_gen.pdbx_end_seq_num 
_entity_src_gen.gene_src_common_name 
_entity_src_gen.gene_src_genus 
_entity_src_gen.pdbx_gene_src_gene 
_entity_src_gen.gene_src_species 
_entity_src_gen.gene_src_strain 
_entity_src_gen.gene_src_tissue 
_entity_src_gen.gene_src_tissue_fraction 
_entity_src_gen.gene_src_details 
_entity_src_gen.pdbx_gene_src_fragment 
_entity_src_gen.pdbx_gene_src_scientific_name 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 
_entity_src_gen.pdbx_gene_src_variant 
_entity_src_gen.pdbx_gene_src_cell_line 
_entity_src_gen.pdbx_gene_src_atcc 
_entity_src_gen.pdbx_gene_src_organ 
_entity_src_gen.pdbx_gene_src_organelle 
_entity_src_gen.pdbx_gene_src_cell 
_entity_src_gen.pdbx_gene_src_cellular_location 
_entity_src_gen.host_org_common_name 
_entity_src_gen.pdbx_host_org_scientific_name 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 
_entity_src_gen.host_org_genus 
_entity_src_gen.pdbx_host_org_gene 
_entity_src_gen.pdbx_host_org_organ 
_entity_src_gen.host_org_species 
_entity_src_gen.pdbx_host_org_tissue 
_entity_src_gen.pdbx_host_org_tissue_fraction 
_entity_src_gen.pdbx_host_org_strain 
_entity_src_gen.pdbx_host_org_variant 
_entity_src_gen.pdbx_host_org_cell_line 
_entity_src_gen.pdbx_host_org_atcc 
_entity_src_gen.pdbx_host_org_culture_collection 
_entity_src_gen.pdbx_host_org_cell 
_entity_src_gen.pdbx_host_org_organelle 
_entity_src_gen.pdbx_host_org_cellular_location 
_entity_src_gen.pdbx_host_org_vector_type 
_entity_src_gen.pdbx_host_org_vector 
_entity_src_gen.host_org_details 
_entity_src_gen.expression_system_id 
_entity_src_gen.plasmid_name 
_entity_src_gen.plasmid_details 
_entity_src_gen.pdbx_description 
1 1 sample ? ? ? horse Equus ? ? ? ? ? ? ? 'Equus caballus' 9796 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
2 1 sample ? ? ? horse Equus ? ? ? ? ? ? ? 'Equus caballus' 9796 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
# 
loop_
_struct_ref.id 
_struct_ref.db_name 
_struct_ref.db_code 
_struct_ref.entity_id 
_struct_ref.pdbx_db_accession 
_struct_ref.pdbx_align_begin 
_struct_ref.pdbx_seq_one_letter_code 
_struct_ref.pdbx_db_isoform 
1 UNP HBA_HORSE 1 P01958 1 
;VLSAADKTNVKAAWSKVGGHAGEYGAEALERMFLGFPTTKTYFPHFDLSHGSAQVKAHGKKVGDALTLAVGHLDDLPGAL
SNLSDLHAHKLRVDPVNFKLLSHCLLSTLAVHLPNDFTPAVHASLDKFLSSVSTVLTSKYR
;
? 
2 UNP HBB_HORSE 2 P02062 1 
;VQLSGEEKAAVLALWDKVNEEEVGGEALGRLLVVYPWTQRFFDSFGDLSNPGAVMGNPKVKAHGKKVLHSFGEGVHHLDN
LKGTFAALSELHCDKLHVDPENFRLLGNVLVVVLARHFGKDFTPELQASYQKVVAGVANALAHKYH
;
? 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 2DHB A 1 ? 141 ? P01958 1 ? 141 ? 1 141 
2 2 2DHB B 1 ? 146 ? P02062 1 ? 146 ? 1 146 
# 
loop_
_struct_ref_seq_dif.align_id 
_struct_ref_seq_dif.pdbx_pdb_id_code 
_struct_ref_seq_dif.mon_id 
_struct_ref_seq_dif.pdbx_pdb_strand_id 
_struct_ref_seq_dif.seq_num 
_struct_ref_seq_dif.pdbx_pdb_ins_code 
_struct_ref_seq_dif.pdbx_seq_db_name 
_struct_ref_seq_dif.pdbx_seq_db_accession_code 
_struct_ref_seq_dif.db_mon_id 
_struct_ref_seq_dif.pdbx_seq_db_seq_num 
_struct_ref_seq_dif.details 
_struct_ref_seq_dif.pdbx_auth_seq_num 
_struct_ref_seq_dif.pdbx_ordinal 
1 2DHB ALA A 63  ? UNP P01958 GLY 63  CONFLICT 63  1 
1 2DHB GLY A 65  ? UNP P01958 ALA 65  CONFLICT 65  2 
1 2DHB ASP A 82  ? UNP P01958 ASN 82  CONFLICT 82  3 
1 2DHB ASN A 85  ? UNP P01958 ASP 85  CONFLICT 85  4 
2 2DHB ALA B 111 ? UNP P02062 VAL 111 CONFLICT 111 5 
2 2DHB LEU B 112 ? UNP P02062 VAL 112 CONFLICT 112 6 
2 2DHB VAL B 114 ? UNP P02062 LEU 114 CONFLICT 114 7 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
ALA 'L-peptide linking' y ALANINE                           ?    'C3 H7 N O2'       89.093  
ARG 'L-peptide linking' y ARGININE                          ?    'C6 H15 N4 O2 1'   175.209 
ASN 'L-peptide linking' y ASPARAGINE                        ?    'C4 H8 N2 O3'      132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID'                   ?    'C4 H7 N O4'       133.103 
CYS 'L-peptide linking' y CYSTEINE                          ?    'C3 H7 N O2 S'     121.158 
GLN 'L-peptide linking' y GLUTAMINE                         ?    'C5 H10 N2 O3'     146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID'                   ?    'C5 H9 N O4'       147.129 
GLY 'peptide linking'   y GLYCINE                           ?    'C2 H5 N O2'       75.067  
HEM non-polymer         . 'PROTOPORPHYRIN IX CONTAINING FE' HEME 'C34 H32 Fe N4 O4' 616.487 
HIS 'L-peptide linking' y HISTIDINE                         ?    'C6 H10 N3 O2 1'   156.162 
HOH non-polymer         . WATER                             ?    'H2 O'             18.015  
LEU 'L-peptide linking' y LEUCINE                           ?    'C6 H13 N O2'      131.173 
LYS 'L-peptide linking' y LYSINE                            ?    'C6 H15 N2 O2 1'   147.195 
MET 'L-peptide linking' y METHIONINE                        ?    'C5 H11 N O2 S'    149.211 
PHE 'L-peptide linking' y PHENYLALANINE                     ?    'C9 H11 N O2'      165.189 
PRO 'L-peptide linking' y PROLINE                           ?    'C5 H9 N O2'       115.130 
SER 'L-peptide linking' y SERINE                            ?    'C3 H7 N O3'       105.093 
THR 'L-peptide linking' y THREONINE                         ?    'C4 H9 N O3'       119.119 
TRP 'L-peptide linking' y TRYPTOPHAN                        ?    'C11 H12 N2 O2'    204.225 
TYR 'L-peptide linking' y TYROSINE                          ?    'C9 H11 N O3'      181.189 
VAL 'L-peptide linking' y VALINE                            ?    'C5 H11 N O2'      117.146 
# 
_exptl.entry_id          2DHB 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   ? 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      2.34 
_exptl_crystal.density_percent_sol   47.37 
_exptl_crystal.description           ? 
# 
_diffrn.id                     1 
_diffrn.crystal_id             1 
_diffrn.ambient_temp           ? 
_diffrn.ambient_temp_details   ? 
# 
_refine.entry_id                                 2DHB 
_refine.ls_number_reflns_obs                     ? 
_refine.ls_number_reflns_all                     ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.ls_d_res_low                             ? 
_refine.ls_d_res_high                            2.8 
_refine.ls_percent_reflns_obs                    ? 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_R_work                       ? 
_refine.ls_R_factor_R_free                       ? 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_parameters                     ? 
_refine.ls_number_restraints                     ? 
_refine.occupancy_min                            ? 
_refine.occupancy_max                            ? 
_refine.B_iso_mean                               ? 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.solvent_model_details                    ? 
_refine.solvent_model_param_ksol                 ? 
_refine.solvent_model_param_bsol                 ? 
_refine.pdbx_ls_cross_valid_method               ? 
_refine.details                                  
;IN THE COORDINATE FRAME OF THIS DATA-BANK ENTRY THE
MOLECULAR DIAD IS ALIGNED WITH THE Y AXIS. TO GENERATE
COORDINATES FOR THE ALPHA-2 AND BETA-2 CHAINS FROM THE
ALPHA-1 AND BETA-1 COORDINATES GIVEN HERE APPLY THE MTRIX
TRANSFORMATION GIVEN BELOW.
;
_refine.pdbx_starting_model                      ? 
_refine.pdbx_method_to_determine_struct          ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_stereochemistry_target_values       ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.overall_SU_ML                            ? 
_refine.overall_SU_B                             ? 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.pdbx_diffrn_id                           1 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.pdbx_solvent_vdw_probe_radii             ? 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             ? 
_refine.pdbx_overall_phase_error                 ? 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        2201 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         86 
_refine_hist.number_atoms_solvent             2 
_refine_hist.number_atoms_total               2289 
_refine_hist.d_res_high                       2.8 
_refine_hist.d_res_low                        . 
# 
_struct.entry_id                  2DHB 
_struct.title                     'THREE DIMENSIONAL FOURIER SYNTHESIS OF HORSE DEOXYHAEMOGLOBIN AT 2.8 ANGSTROMS RESOLUTION' 
_struct.pdbx_descriptor           'HEMOGLOBIN (HORSE,DEOXY)' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        2DHB 
_struct_keywords.pdbx_keywords   'OXYGEN TRANSPORT' 
_struct_keywords.text            'OXYGEN TRANSPORT' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 3 ? 
E N N 4 ? 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1  AA SER A 3   ? GLY A 18  ? SER A 3   GLY A 18  1 ? 16 
HELX_P HELX_P2  AB HIS A 20  ? GLY A 35  ? HIS A 20  GLY A 35  1 ? 16 
HELX_P HELX_P3  AC PHE A 36  ? TYR A 42  ? PHE A 36  TYR A 42  1 ? 7  
HELX_P HELX_P4  AD HIS A 50  ? GLY A 51  ? HIS A 50  GLY A 51  1 ? 2  
HELX_P HELX_P5  AE SER A 52  ? GLY A 71  ? SER A 52  GLY A 71  1 ? 20 
HELX_P HELX_P6  AF LEU A 80  ? ALA A 88  ? LEU A 80  ALA A 88  1 ? 9  
HELX_P HELX_P7  AG ASP A 94  ? HIS A 112 ? ASP A 94  HIS A 112 1 ? 19 
HELX_P HELX_P8  AH THR A 118 ? ARG A 141 ? THR A 118 ARG A 141 1 ? 24 
HELX_P HELX_P9  BA SER B 4   ? VAL B 18  ? SER B 4   VAL B 18  1 ? 15 
HELX_P HELX_P10 BB ASN B 19  ? VAL B 34  ? ASN B 19  VAL B 34  1 ? 16 
HELX_P HELX_P11 BC TYR B 35  ? PHE B 41  ? TYR B 35  PHE B 41  1 ? 7  
HELX_P HELX_P12 BD ASN B 50  ? GLY B 56  ? ASN B 50  GLY B 56  1 ? 7  
HELX_P HELX_P13 BE ASN B 57  ? HIS B 76  ? ASN B 57  HIS B 76  1 ? 20 
HELX_P HELX_P14 BF PHE B 85  ? CYS B 93  ? PHE B 85  CYS B 93  1 ? 9  
HELX_P HELX_P15 BG ASP B 99  ? HIS B 117 ? ASP B 99  HIS B 117 1 ? 19 
HELX_P HELX_P16 BH THR B 123 ? HIS B 146 ? THR B 123 HIS B 146 1 ? 24 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
metalc1 metalc ? ? C HEM . FE ? ? ? 1_555 A HIS 87 NE2 ? ? A HEM 142 A HIS 87 1_555 ? ? ? ? ? ? ? 2.201 ? 
metalc2 metalc ? ? D HEM . FE ? ? ? 1_555 B HIS 92 NE2 ? ? B HEM 147 B HIS 92 1_555 ? ? ? ? ? ? ? 2.202 ? 
# 
_struct_conn_type.id          metalc 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_struct_site.id 
_struct_site.pdbx_evidence_code 
_struct_site.pdbx_auth_asym_id 
_struct_site.pdbx_auth_comp_id 
_struct_site.pdbx_auth_seq_id 
_struct_site.pdbx_auth_ins_code 
_struct_site.pdbx_num_residues 
_struct_site.details 
AC1 Software ? ? ? ? 14 'BINDING SITE FOR RESIDUE HEM A 142' 
AC2 Software ? ? ? ? 16 'BINDING SITE FOR RESIDUE HEM B 147' 
# 
loop_
_struct_site_gen.id 
_struct_site_gen.site_id 
_struct_site_gen.pdbx_num_res 
_struct_site_gen.label_comp_id 
_struct_site_gen.label_asym_id 
_struct_site_gen.label_seq_id 
_struct_site_gen.pdbx_auth_ins_code 
_struct_site_gen.auth_comp_id 
_struct_site_gen.auth_asym_id 
_struct_site_gen.auth_seq_id 
_struct_site_gen.label_atom_id 
_struct_site_gen.label_alt_id 
_struct_site_gen.symmetry 
_struct_site_gen.details 
1  AC1 14 TYR A 42  ? TYR A 42  . ? 1_555 ? 
2  AC1 14 HIS A 45  ? HIS A 45  . ? 1_555 ? 
3  AC1 14 PHE A 46  ? PHE A 46  . ? 1_555 ? 
4  AC1 14 HIS A 58  ? HIS A 58  . ? 1_555 ? 
5  AC1 14 LYS A 61  ? LYS A 61  . ? 1_555 ? 
6  AC1 14 LEU A 66  ? LEU A 66  . ? 1_555 ? 
7  AC1 14 LEU A 83  ? LEU A 83  . ? 1_555 ? 
8  AC1 14 HIS A 87  ? HIS A 87  . ? 1_555 ? 
9  AC1 14 LEU A 91  ? LEU A 91  . ? 1_555 ? 
10 AC1 14 VAL A 93  ? VAL A 93  . ? 1_555 ? 
11 AC1 14 ASN A 97  ? ASN A 97  . ? 1_555 ? 
12 AC1 14 PHE A 98  ? PHE A 98  . ? 1_555 ? 
13 AC1 14 LEU A 101 ? LEU A 101 . ? 1_555 ? 
14 AC1 14 LEU A 136 ? LEU A 136 . ? 1_555 ? 
15 AC2 16 ALA A 4   ? ALA A 4   . ? 8_555 ? 
16 AC2 16 PHE B 41  ? PHE B 41  . ? 1_555 ? 
17 AC2 16 PHE B 42  ? PHE B 42  . ? 1_555 ? 
18 AC2 16 SER B 44  ? SER B 44  . ? 1_555 ? 
19 AC2 16 HIS B 63  ? HIS B 63  . ? 1_555 ? 
20 AC2 16 VAL B 67  ? VAL B 67  . ? 1_555 ? 
21 AC2 16 SER B 70  ? SER B 70  . ? 1_555 ? 
22 AC2 16 PHE B 71  ? PHE B 71  . ? 1_555 ? 
23 AC2 16 PHE B 85  ? PHE B 85  . ? 1_555 ? 
24 AC2 16 LEU B 88  ? LEU B 88  . ? 1_555 ? 
25 AC2 16 HIS B 92  ? HIS B 92  . ? 1_555 ? 
26 AC2 16 LEU B 96  ? LEU B 96  . ? 1_555 ? 
27 AC2 16 ASN B 102 ? ASN B 102 . ? 1_555 ? 
28 AC2 16 PHE B 103 ? PHE B 103 . ? 1_555 ? 
29 AC2 16 LEU B 106 ? LEU B 106 . ? 1_555 ? 
30 AC2 16 LEU B 141 ? LEU B 141 . ? 1_555 ? 
# 
_database_PDB_matrix.entry_id          2DHB 
_database_PDB_matrix.origx[1][1]       1.000000 
_database_PDB_matrix.origx[1][2]       0.000000 
_database_PDB_matrix.origx[1][3]       0.000000 
_database_PDB_matrix.origx[2][1]       0.000000 
_database_PDB_matrix.origx[2][2]       1.000000 
_database_PDB_matrix.origx[2][3]       0.000000 
_database_PDB_matrix.origx[3][1]       0.000000 
_database_PDB_matrix.origx[3][2]       0.000000 
_database_PDB_matrix.origx[3][3]       1.000000 
_database_PDB_matrix.origx_vector[1]   0.000000 
_database_PDB_matrix.origx_vector[2]   0.000000 
_database_PDB_matrix.origx_vector[3]   0.000000 
# 
_atom_sites.entry_id                    2DHB 
_atom_sites.fract_transf_matrix[1][1]   0.000000 
_atom_sites.fract_transf_matrix[1][2]   -.012994 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   .007258 
_atom_sites.fract_transf_matrix[2][2]   0.000000 
_atom_sites.fract_transf_matrix[2][3]   .009856 
_atom_sites.fract_transf_matrix[3][1]   -.008693 
_atom_sites.fract_transf_matrix[3][2]   0.000000 
_atom_sites.fract_transf_matrix[3][3]   .006402 
_atom_sites.fract_transf_vector[1]      .232500 
_atom_sites.fract_transf_vector[2]      0.000000 
_atom_sites.fract_transf_vector[3]      0.000000 
# 
loop_
_atom_sites_footnote.id 
_atom_sites_footnote.text 
1 
;PERSONAL COMMUNICATION FROM M. F. PERUTZ (18-NOV-75) INDICATES THAT RESIDUE LEU B 112 SHOULD BE VAL B 112 AND RESIDUE VAL B 114 SHOULD BE LEU B 114.
;
2 'REFERENCE 2 ABOVE INDICATES THAT RESIDUE ALA A  63 SHOULD BE GLY A  63 AND RESIDUE GLY A  65 SHOULD BE ALA A  65.' 
# 
loop_
_atom_type.symbol 
C  
FE 
N  
O  
S  
# 
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.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1    N  N   . VAL A 1 1   ? 7.744   19.404  6.879   1.00 0.00 ? 1   VAL A N   1 
ATOM   2    C  CA  . VAL A 1 1   ? 7.616   19.012  5.452   1.00 0.00 ? 1   VAL A CA  1 
ATOM   3    C  C   . VAL A 1 1   ? 9.076   18.660  5.064   1.00 0.00 ? 1   VAL A C   1 
ATOM   4    O  O   . VAL A 1 1   ? 9.526   17.555  5.442   1.00 0.00 ? 1   VAL A O   1 
ATOM   5    C  CB  . VAL A 1 1   ? 6.895   20.047  4.503   1.00 0.00 ? 1   VAL A CB  1 
ATOM   6    C  CG1 . VAL A 1 1   ? 6.250   19.382  3.284   1.00 0.00 ? 1   VAL A CG1 1 
ATOM   7    C  CG2 . VAL A 1 1   ? 5.879   21.001  5.149   1.00 0.00 ? 1   VAL A CG2 1 
ATOM   8    N  N   . LEU A 1 2   ? 9.832   19.736  4.849   1.00 0.00 ? 2   LEU A N   1 
ATOM   9    C  CA  . LEU A 1 2   ? 11.285  19.835  4.679   1.00 0.00 ? 2   LEU A CA  1 
ATOM   10   C  C   . LEU A 1 2   ? 11.762  21.045  5.487   1.00 0.00 ? 2   LEU A C   1 
ATOM   11   O  O   . LEU A 1 2   ? 11.194  22.153  5.350   1.00 0.00 ? 2   LEU A O   1 
ATOM   12   C  CB  . LEU A 1 2   ? 11.749  19.807  3.199   1.00 0.00 ? 2   LEU A CB  1 
ATOM   13   C  CG  . LEU A 1 2   ? 12.143  18.420  2.616   1.00 0.00 ? 2   LEU A CG  1 
ATOM   14   C  CD1 . LEU A 1 2   ? 11.169  17.261  2.832   1.00 0.00 ? 2   LEU A CD1 1 
ATOM   15   C  CD2 . LEU A 1 2   ? 12.482  18.507  1.135   1.00 0.00 ? 2   LEU A CD2 1 
ATOM   16   N  N   . SER A 1 3   ? 12.387  20.667  6.601   1.00 0.00 ? 3   SER A N   1 
ATOM   17   C  CA  . SER A 1 3   ? 13.208  21.544  7.483   1.00 0.00 ? 3   SER A CA  1 
ATOM   18   C  C   . SER A 1 3   ? 14.478  22.011  6.720   1.00 0.00 ? 3   SER A C   1 

...

ATOM   2199 C  CE1 . HIS B 2 146 ? -5.297  -13.889 17.340  1.00 0.00 ? 146 HIS B CE1 1 
ATOM   2200 N  NE2 . HIS B 2 146 ? -6.376  -13.794 18.140  1.00 0.00 ? 146 HIS B NE2 1 
ATOM   2201 O  OXT . HIS B 2 146 ? -8.242  -10.612 15.700  1.00 0.00 ? 146 HIS B OXT 1 
HETATM 2202 C  CHA . HEM C 3 .   ? 8.704   9.330   -18.459 1.00 0.00 ? 142 HEM A CHA 1 
HETATM 2203 C  CHB . HEM C 3 .   ? 10.278  11.512  -14.407 1.00 0.00 ? 142 HEM A CHB 1 
HETATM 2204 C  CHC . HEM C 3 .   ? 8.359   7.905   -11.742 1.00 0.00 ? 142 HEM A CHC 1 
HETATM 2205 C  CHD . HEM C 3 .   ? 7.020   5.645   -15.827 1.00 0.00 ? 142 HEM A CHD 1 
HETATM 2206 C  C1A . HEM C 3 .   ? 9.333   10.256  -17.615 1.00 0.00 ? 142 HEM A C1A 1 
HETATM 2207 C  C2A . HEM C 3 .   ? 10.145  11.304  -17.992 1.00 0.00 ? 142 HEM A C2A 1 
HETATM 2208 C  C3A . HEM C 3 .   ? 10.575  11.937  -16.843 1.00 0.00 ? 142 HEM A C3A 1 
HETATM 2209 C  C4A . HEM C 3 .   ? 10.075  11.232  -15.770 1.00 0.00 ? 142 HEM A C4A 1 
HETATM 2210 C  CMA . HEM C 3 .   ? 11.564  13.094  -16.791 1.00 0.00 ? 142 HEM A CMA 1 
HETATM 2211 C  CAA . HEM C 3 .   ? 10.569  11.654  -19.410 1.00 0.00 ? 142 HEM A CAA 1 
HETATM 2212 C  CBA . HEM C 3 .   ? 9.654   12.714  -20.015 1.00 0.00 ? 142 HEM A CBA 1 
HETATM 2213 C  CGA . HEM C 3 .   ? 9.884   12.819  -21.523 1.00 0.00 ? 142 HEM A CGA 1 
HETATM 2214 O  O1A . HEM C 3 .   ? 9.779   11.816  -22.264 1.00 0.00 ? 142 HEM A O1A 1 
HETATM 2215 O  O2A . HEM C 3 .   ? 9.983   14.015  -22.053 1.00 0.00 ? 142 HEM A O2A 1 
HETATM 2216 C  C1B . HEM C 3 .   ? 9.875   10.769  -13.277 1.00 0.00 ? 142 HEM A C1B 1 
HETATM 2217 C  C2B . HEM C 3 .   ? 10.293  10.953  -11.976 1.00 0.00 ? 142 HEM A C2B 1 
HETATM 2218 C  C3B . HEM C 3 .   ? 9.707   9.939   -11.196 1.00 0.00 ? 142 HEM A C3B 1 
HETATM 2219 C  C4B . HEM C 3 .   ? 9.004   9.123   -12.065 1.00 0.00 ? 142 HEM A C4B 1 
HETATM 2220 C  CMB . HEM C 3 .   ? 11.283  12.052  -11.536 1.00 0.00 ? 142 HEM A CMB 1 
HETATM 2221 C  CAB . HEM C 3 .   ? 10.194  9.414   -9.984  1.00 0.00 ? 142 HEM A CAB 1 
HETATM 2222 C  CBB . HEM C 3 .   ? 11.441  9.734   -9.442  1.00 0.00 ? 142 HEM A CBB 1 
HETATM 2223 C  C1C . HEM C 3 .   ? 7.822   6.910   -12.592 1.00 0.00 ? 142 HEM A C1C 1 
HETATM 2224 C  C2C . HEM C 3 .   ? 7.572   5.585   -12.277 1.00 0.00 ? 142 HEM A C2C 1 
HETATM 2225 C  C3C . HEM C 3 .   ? 7.237   4.934   -13.478 1.00 0.00 ? 142 HEM A C3C 1 
HETATM 2226 C  C4C . HEM C 3 .   ? 7.338   5.854   -14.476 1.00 0.00 ? 142 HEM A C4C 1 
HETATM 2227 C  CMC . HEM C 3 .   ? 7.878   4.932   -10.917 1.00 0.00 ? 142 HEM A CMC 1 
HETATM 2228 C  CAC . HEM C 3 .   ? 6.694   3.657   -13.697 1.00 0.00 ? 142 HEM A CAC 1 
HETATM 2229 C  CBC . HEM C 3 .   ? 6.237   2.814   -12.689 1.00 0.00 ? 142 HEM A CBC 1 
HETATM 2230 C  C1D . HEM C 3 .   ? 7.256   6.461   -16.927 1.00 0.00 ? 142 HEM A C1D 1 
HETATM 2231 C  C2D . HEM C 3 .   ? 7.016   6.164   -18.242 1.00 0.00 ? 142 HEM A C2D 1 
HETATM 2232 C  C3D . HEM C 3 .   ? 7.491   7.219   -18.996 1.00 0.00 ? 142 HEM A C3D 1 
HETATM 2233 C  C4D . HEM C 3 .   ? 8.029   8.140   -18.126 1.00 0.00 ? 142 HEM A C4D 1 
HETATM 2234 C  CMD . HEM C 3 .   ? 6.295   4.926   -18.781 1.00 0.00 ? 142 HEM A CMD 1 
HETATM 2235 C  CAD . HEM C 3 .   ? 7.491   7.276   -20.511 1.00 0.00 ? 142 HEM A CAD 1 
HETATM 2236 C  CBD . HEM C 3 .   ? 8.882   7.293   -21.120 1.00 0.00 ? 142 HEM A CBD 1 
HETATM 2237 C  CGD . HEM C 3 .   ? 8.851   6.544   -22.435 1.00 0.00 ? 142 HEM A CGD 1 
HETATM 2238 O  O1D . HEM C 3 .   ? 9.513   5.503   -22.512 1.00 0.00 ? 142 HEM A O1D 1 
HETATM 2239 O  O2D . HEM C 3 .   ? 8.079   6.868   -23.445 1.00 0.00 ? 142 HEM A O2D 1 
HETATM 2240 N  NA  . HEM C 3 .   ? 9.343   10.227  -16.275 1.00 0.00 ? 142 HEM A NA  1 
HETATM 2241 N  NB  . HEM C 3 .   ? 9.148   9.645   -13.297 1.00 0.00 ? 142 HEM A NB  1 
HETATM 2242 N  NC  . HEM C 3 .   ? 7.728   7.021   -13.928 1.00 0.00 ? 142 HEM A NC  1 
HETATM 2243 N  ND  . HEM C 3 .   ? 7.878   7.652   -16.889 1.00 0.00 ? 142 HEM A ND  1 
HETATM 2244 FE FE  . HEM C 3 .   ? 8.197   8.805   -15.069 1.00 0.00 ? 142 HEM A FE  1 
HETATM 2245 C  CHA . HEM D 3 .   ? 10.152  -8.868  20.413  1.00 0.00 ? 147 HEM B CHA 1 
HETATM 2246 C  CHB . HEM D 3 .   ? 11.394  -10.939 16.158  1.00 0.00 ? 147 HEM B CHB 1 
HETATM 2247 C  CHC . HEM D 3 .   ? 9.498   -7.105  13.831  1.00 0.00 ? 147 HEM B CHC 1 
HETATM 2248 C  CHD . HEM D 3 .   ? 8.360   -5.004  18.051  1.00 0.00 ? 147 HEM B CHD 1 
HETATM 2249 C  C1A . HEM D 3 .   ? 10.690  -9.799  19.484  1.00 0.00 ? 147 HEM B C1A 1 
HETATM 2250 C  C2A . HEM D 3 .   ? 11.311  -10.990 19.770  1.00 0.00 ? 147 HEM B C2A 1 
HETATM 2251 C  C3A . HEM D 3 .   ? 11.666  -11.581 18.563  1.00 0.00 ? 147 HEM B C3A 1 
HETATM 2252 C  C4A . HEM D 3 .   ? 11.264  -10.741 17.553  1.00 0.00 ? 147 HEM B C4A 1 
HETATM 2253 C  CMA . HEM D 3 .   ? 12.294  -12.973 18.406  1.00 0.00 ? 147 HEM B CMA 1 
HETATM 2254 C  CAA . HEM D 3 .   ? 11.502  -11.611 21.152  1.00 0.00 ? 147 HEM B CAA 1 
HETATM 2255 C  CBA . HEM D 3 .   ? 10.196  -12.133 21.756  1.00 0.00 ? 147 HEM B CBA 1 
HETATM 2256 C  CGA . HEM D 3 .   ? 10.445  -13.390 22.592  1.00 0.00 ? 147 HEM B CGA 1 
HETATM 2257 O  O1A . HEM D 3 .   ? 11.263  -13.400 23.540  1.00 0.00 ? 147 HEM B O1A 1 
HETATM 2258 O  O2A . HEM D 3 .   ? 9.769   -14.475 22.291  1.00 0.00 ? 147 HEM B O2A 1 
HETATM 2259 C  C1B . HEM D 3 .   ? 10.970  -10.117 15.086  1.00 0.00 ? 147 HEM B C1B 1 
HETATM 2260 C  C2B . HEM D 3 .   ? 11.077  -10.346 13.735  1.00 0.00 ? 147 HEM B C2B 1 
HETATM 2261 C  C3B . HEM D 3 .   ? 10.503  -9.236  13.067  1.00 0.00 ? 147 HEM B C3B 1 
HETATM 2262 C  C4B . HEM D 3 .   ? 10.055  -8.397  14.048  1.00 0.00 ? 147 HEM B C4B 1 
HETATM 2263 C  CMB . HEM D 3 .   ? 11.598  -11.647 13.092  1.00 0.00 ? 147 HEM B CMB 1 
HETATM 2264 C  CAB . HEM D 3 .   ? 10.711  -8.799  11.755  1.00 0.00 ? 147 HEM B CAB 1 
HETATM 2265 C  CBB . HEM D 3 .   ? 11.641  -9.353  10.879  1.00 0.00 ? 147 HEM B CBB 1 
HETATM 2266 C  C1C . HEM D 3 .   ? 9.052   -6.158  14.742  1.00 0.00 ? 147 HEM B C1C 1 
HETATM 2267 C  C2C . HEM D 3 .   ? 8.722   -4.837  14.467  1.00 0.00 ? 147 HEM B C2C 1 
HETATM 2268 C  C3C . HEM D 3 .   ? 8.368   -4.230  15.669  1.00 0.00 ? 147 HEM B C3C 1 
HETATM 2269 C  C4C . HEM D 3 .   ? 8.574   -5.177  16.676  1.00 0.00 ? 147 HEM B C4C 1 
HETATM 2270 C  CMC . HEM D 3 .   ? 8.825   -4.207  13.065  1.00 0.00 ? 147 HEM B CMC 1 
HETATM 2271 C  CAC . HEM D 3 .   ? 8.114   -2.874  15.930  1.00 0.00 ? 147 HEM B CAC 1 
HETATM 2272 C  CBC . HEM D 3 .   ? 8.209   -1.865  14.960  1.00 0.00 ? 147 HEM B CBC 1 
HETATM 2273 C  C1D . HEM D 3 .   ? 8.687   -5.880  19.107  1.00 0.00 ? 147 HEM B C1D 1 
HETATM 2274 C  C2D . HEM D 3 .   ? 8.719   -5.557  20.448  1.00 0.00 ? 147 HEM B C2D 1 
HETATM 2275 C  C3D . HEM D 3 .   ? 9.209   -6.664  21.126  1.00 0.00 ? 147 HEM B C3D 1 
HETATM 2276 C  C4D . HEM D 3 .   ? 9.509   -7.636  20.187  1.00 0.00 ? 147 HEM B C4D 1 
HETATM 2277 C  CMD . HEM D 3 .   ? 8.203   -4.260  21.089  1.00 0.00 ? 147 HEM B CMD 1 
HETATM 2278 C  CAD . HEM D 3 .   ? 9.474   -6.725  22.632  1.00 0.00 ? 147 HEM B CAD 1 
HETATM 2279 C  CBD . HEM D 3 .   ? 10.648  -5.854  23.100  1.00 0.00 ? 147 HEM B CBD 1 
HETATM 2280 C  CGD . HEM D 3 .   ? 10.558  -5.618  24.613  1.00 0.00 ? 147 HEM B CGD 1 
HETATM 2281 O  O1D . HEM D 3 .   ? 10.455  -4.453  25.054  1.00 0.00 ? 147 HEM B O1D 1 
HETATM 2282 O  O2D . HEM D 3 .   ? 10.580  -6.632  25.450  1.00 0.00 ? 147 HEM B O2D 1 
HETATM 2283 N  NA  . HEM D 3 .   ? 10.683  -9.662  18.142  1.00 0.00 ? 147 HEM B NA  1 
HETATM 2284 N  NB  . HEM D 3 .   ? 10.334  -8.929  15.242  1.00 0.00 ? 147 HEM B NB  1 
HETATM 2285 N  NC  . HEM D 3 .   ? 8.982   -6.288  16.068  1.00 0.00 ? 147 HEM B NC  1 
HETATM 2286 N  ND  . HEM D 3 .   ? 9.249   -7.088  18.988  1.00 0.00 ? 147 HEM B ND  1 
HETATM 2287 FE FE  . HEM D 3 .   ? 9.531   -8.158  17.097  1.00 0.00 ? 147 HEM B FE  1 
HETATM 2288 O  O   . HOH E 4 .   ? 1.200   2.404   2.154   1.00 0.00 ? 143 HOH A O   1 
HETATM 2289 O  O   . HOH E 4 .   ? -1.169  0.246   0.764   1.00 0.00 ? 144 HOH A O   1 
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1   VAL 1   1   1   VAL VAL A . n 
A 1 2   LEU 2   2   2   LEU LEU A . n 
A 1 3   SER 3   3   3   SER SER A . n 
A 1 4   ALA 4   4   4   ALA ALA A . n 
A 1 5   ALA 5   5   5   ALA ALA A . n 
A 1 6   ASP 6   6   6   ASP ASP A . n 
A 1 7   LYS 7   7   7   LYS LYS A . n 
A 1 8   THR 8   8   8   THR THR A . n 
A 1 9   ASN 9   9   9   ASN ASN A . n 
A 1 10  VAL 10  10  10  VAL VAL A . n 
A 1 11  LYS 11  11  11  LYS LYS A . n 
A 1 12  ALA 12  12  12  ALA ALA A . n 
A 1 13  ALA 13  13  13  ALA ALA A . n 
A 1 14  TRP 14  14  14  TRP TRP A . n 
A 1 15  SER 15  15  15  SER SER A . n 
A 1 16  LYS 16  16  16  LYS LYS A . n 
A 1 17  VAL 17  17  17  VAL VAL A . n 
A 1 18  GLY 18  18  18  GLY GLY A . n 
A 1 19  GLY 19  19  19  GLY GLY A . n 
A 1 20  HIS 20  20  20  HIS HIS A . n 
A 1 21  ALA 21  21  21  ALA ALA A . n 
A 1 22  GLY 22  22  22  GLY GLY A . n 
A 1 23  GLU 23  23  23  GLU GLU A . n 
A 1 24  TYR 24  24  24  TYR TYR A . n 
A 1 25  GLY 25  25  25  GLY GLY A . n 
A 1 26  ALA 26  26  26  ALA ALA A . n 
A 1 27  GLU 27  27  27  GLU GLU A . n 
A 1 28  ALA 28  28  28  ALA ALA A . n 
A 1 29  LEU 29  29  29  LEU LEU A . n 
A 1 30  GLU 30  30  30  GLU GLU A . n 
A 1 31  ARG 31  31  31  ARG ARG A . n 
A 1 32  MET 32  32  32  MET MET A . n 
A 1 33  PHE 33  33  33  PHE PHE A . n 
A 1 34  LEU 34  34  34  LEU LEU A . n 
A 1 35  GLY 35  35  35  GLY GLY A . n 
A 1 36  PHE 36  36  36  PHE PHE A . n 
A 1 37  PRO 37  37  37  PRO PRO A . n 
A 1 38  THR 38  38  38  THR THR A . n 
A 1 39  THR 39  39  39  THR THR A . n 
A 1 40  LYS 40  40  40  LYS LYS A . n 
A 1 41  THR 41  41  41  THR THR A . n 
A 1 42  TYR 42  42  42  TYR TYR A . n 
A 1 43  PHE 43  43  43  PHE PHE A . n 
A 1 44  PRO 44  44  44  PRO PRO A . n 
A 1 45  HIS 45  45  45  HIS HIS A . n 
A 1 46  PHE 46  46  46  PHE PHE A . n 
A 1 47  ASP 47  47  47  ASP ASP A . n 
A 1 48  LEU 48  48  48  LEU LEU A . n 
A 1 49  SER 49  49  49  SER SER A . n 
A 1 50  HIS 50  50  50  HIS HIS A . n 
A 1 51  GLY 51  51  51  GLY GLY A . n 
A 1 52  SER 52  52  52  SER SER A . n 
A 1 53  ALA 53  53  53  ALA ALA A . n 
A 1 54  GLN 54  54  54  GLN GLN A . n 
A 1 55  VAL 55  55  55  VAL VAL A . n 
A 1 56  LYS 56  56  56  LYS LYS A . n 
A 1 57  ALA 57  57  57  ALA ALA A . n 
A 1 58  HIS 58  58  58  HIS HIS A . n 
A 1 59  GLY 59  59  59  GLY GLY A . n 
A 1 60  LYS 60  60  60  LYS LYS A . n 
A 1 61  LYS 61  61  61  LYS LYS A . n 
A 1 62  VAL 62  62  62  VAL VAL A . n 
A 1 63  ALA 63  63  63  ALA ALA A . n 
A 1 64  ASP 64  64  64  ASP ASP A . n 
A 1 65  GLY 65  65  65  GLY GLY A . n 
A 1 66  LEU 66  66  66  LEU LEU A . n 
A 1 67  THR 67  67  67  THR THR A . n 
A 1 68  LEU 68  68  68  LEU LEU A . n 
A 1 69  ALA 69  69  69  ALA ALA A . n 
A 1 70  VAL 70  70  70  VAL VAL A . n 
A 1 71  GLY 71  71  71  GLY GLY A . n 
A 1 72  HIS 72  72  72  HIS HIS A . n 
A 1 73  LEU 73  73  73  LEU LEU A . n 
A 1 74  ASP 74  74  74  ASP ASP A . n 
A 1 75  ASP 75  75  75  ASP ASP A . n 
A 1 76  LEU 76  76  76  LEU LEU A . n 
A 1 77  PRO 77  77  77  PRO PRO A . n 
A 1 78  GLY 78  78  78  GLY GLY A . n 
A 1 79  ALA 79  79  79  ALA ALA A . n 
A 1 80  LEU 80  80  80  LEU LEU A . n 
A 1 81  SER 81  81  81  SER SER A . n 
A 1 82  ASP 82  82  82  ASP ASP A . n 
A 1 83  LEU 83  83  83  LEU LEU A . n 
A 1 84  SER 84  84  84  SER SER A . n 
A 1 85  ASN 85  85  85  ASN ASN A . n 
A 1 86  LEU 86  86  86  LEU LEU A . n 
A 1 87  HIS 87  87  87  HIS HIS A . n 
A 1 88  ALA 88  88  88  ALA ALA A . n 
A 1 89  HIS 89  89  89  HIS HIS A . n 
A 1 90  LYS 90  90  90  LYS LYS A . n 
A 1 91  LEU 91  91  91  LEU LEU A . n 
A 1 92  ARG 92  92  92  ARG ARG A . n 
A 1 93  VAL 93  93  93  VAL VAL A . n 
A 1 94  ASP 94  94  94  ASP ASP A . n 
A 1 95  PRO 95  95  95  PRO PRO A . n 
A 1 96  VAL 96  96  96  VAL VAL A . n 
A 1 97  ASN 97  97  97  ASN ASN A . n 
A 1 98  PHE 98  98  98  PHE PHE A . n 
A 1 99  LYS 99  99  99  LYS LYS A . n 
A 1 100 LEU 100 100 100 LEU LEU A . n 
A 1 101 LEU 101 101 101 LEU LEU A . n 
A 1 102 SER 102 102 102 SER SER A . n 
A 1 103 HIS 103 103 103 HIS HIS A . n 
A 1 104 CYS 104 104 104 CYS CYS A . n 
A 1 105 LEU 105 105 105 LEU LEU A . n 
A 1 106 LEU 106 106 106 LEU LEU A . n 
A 1 107 SER 107 107 107 SER SER A . n 
A 1 108 THR 108 108 108 THR THR A . n 
A 1 109 LEU 109 109 109 LEU LEU A . n 
A 1 110 ALA 110 110 110 ALA ALA A . n 
A 1 111 VAL 111 111 111 VAL VAL A . n 
A 1 112 HIS 112 112 112 HIS HIS A . n 
A 1 113 LEU 113 113 113 LEU LEU A . n 
A 1 114 PRO 114 114 114 PRO PRO A . n 
A 1 115 ASN 115 115 115 ASN ASN A . n 
A 1 116 ASP 116 116 116 ASP ASP A . n 
A 1 117 PHE 117 117 117 PHE PHE A . n 
A 1 118 THR 118 118 118 THR THR A . n 
A 1 119 PRO 119 119 119 PRO PRO A . n 
A 1 120 ALA 120 120 120 ALA ALA A . n 
A 1 121 VAL 121 121 121 VAL VAL A . n 
A 1 122 HIS 122 122 122 HIS HIS A . n 
A 1 123 ALA 123 123 123 ALA ALA A . n 
A 1 124 SER 124 124 124 SER SER A . n 
A 1 125 LEU 125 125 125 LEU LEU A . n 
A 1 126 ASP 126 126 126 ASP ASP A . n 
A 1 127 LYS 127 127 127 LYS LYS A . n 
A 1 128 PHE 128 128 128 PHE PHE A . n 
A 1 129 LEU 129 129 129 LEU LEU A . n 
A 1 130 SER 130 130 130 SER SER A . n 
A 1 131 SER 131 131 131 SER SER A . n 
A 1 132 VAL 132 132 132 VAL VAL A . n 
A 1 133 SER 133 133 133 SER SER A . n 
A 1 134 THR 134 134 134 THR THR A . n 
A 1 135 VAL 135 135 135 VAL VAL A . n 
A 1 136 LEU 136 136 136 LEU LEU A . n 
A 1 137 THR 137 137 137 THR THR A . n 
A 1 138 SER 138 138 138 SER SER A . n 
A 1 139 LYS 139 139 139 LYS LYS A . n 
A 1 140 TYR 140 140 140 TYR TYR A . n 
A 1 141 ARG 141 141 141 ARG ARG A . n 
B 2 1   VAL 1   1   1   VAL VAL B . n 
B 2 2   GLN 2   2   2   GLN GLN B . n 
B 2 3   LEU 3   3   3   LEU LEU B . n 
B 2 4   SER 4   4   4   SER SER B . n 
B 2 5   GLY 5   5   5   GLY GLY B . n 
B 2 6   GLU 6   6   6   GLU GLU B . n 
B 2 7   GLU 7   7   7   GLU GLU B . n 
B 2 8   LYS 8   8   8   LYS LYS B . n 
B 2 9   ALA 9   9   9   ALA ALA B . n 
B 2 10  ALA 10  10  10  ALA ALA B . n 
B 2 11  VAL 11  11  11  VAL VAL B . n 
B 2 12  LEU 12  12  12  LEU LEU B . n 
B 2 13  ALA 13  13  13  ALA ALA B . n 
B 2 14  LEU 14  14  14  LEU LEU B . n 
B 2 15  TRP 15  15  15  TRP TRP B . n 
B 2 16  ASP 16  16  16  ASP ASP B . n 
B 2 17  LYS 17  17  17  LYS LYS B . n 
B 2 18  VAL 18  18  18  VAL VAL B . n 
B 2 19  ASN 19  19  19  ASN ASN B . n 
B 2 20  GLU 20  20  20  GLU GLU B . n 
B 2 21  GLU 21  21  21  GLU GLU B . n 
B 2 22  GLU 22  22  22  GLU GLU B . n 
B 2 23  VAL 23  23  23  VAL VAL B . n 
B 2 24  GLY 24  24  24  GLY GLY B . n 
B 2 25  GLY 25  25  25  GLY GLY B . n 
B 2 26  GLU 26  26  26  GLU GLU B . n 
B 2 27  ALA 27  27  27  ALA ALA B . n 
B 2 28  LEU 28  28  28  LEU LEU B . n 
B 2 29  GLY 29  29  29  GLY GLY B . n 
B 2 30  ARG 30  30  30  ARG ARG B . n 
B 2 31  LEU 31  31  31  LEU LEU B . n 
B 2 32  LEU 32  32  32  LEU LEU B . n 
B 2 33  VAL 33  33  33  VAL VAL B . n 
B 2 34  VAL 34  34  34  VAL VAL B . n 
B 2 35  TYR 35  35  35  TYR TYR B . n 
B 2 36  PRO 36  36  36  PRO PRO B . n 
B 2 37  TRP 37  37  37  TRP TRP B . n 
B 2 38  THR 38  38  38  THR THR B . n 
B 2 39  GLN 39  39  39  GLN GLN B . n 
B 2 40  ARG 40  40  40  ARG ARG B . n 
B 2 41  PHE 41  41  41  PHE PHE B . n 
B 2 42  PHE 42  42  42  PHE PHE B . n 
B 2 43  ASP 43  43  43  ASP ASP B . n 
B 2 44  SER 44  44  44  SER SER B . n 
B 2 45  PHE 45  45  45  PHE PHE B . n 
B 2 46  GLY 46  46  46  GLY GLY B . n 
B 2 47  ASP 47  47  47  ASP ASP B . n 
B 2 48  LEU 48  48  48  LEU LEU B . n 
B 2 49  SER 49  49  49  SER SER B . n 
B 2 50  ASN 50  50  50  ASN ASN B . n 
B 2 51  PRO 51  51  51  PRO PRO B . n 
B 2 52  GLY 52  52  52  GLY GLY B . n 
B 2 53  ALA 53  53  53  ALA ALA B . n 
B 2 54  VAL 54  54  54  VAL VAL B . n 
B 2 55  MET 55  55  55  MET MET B . n 
B 2 56  GLY 56  56  56  GLY GLY B . n 
B 2 57  ASN 57  57  57  ASN ASN B . n 
B 2 58  PRO 58  58  58  PRO PRO B . n 
B 2 59  LYS 59  59  59  LYS LYS B . n 
B 2 60  VAL 60  60  60  VAL VAL B . n 
B 2 61  LYS 61  61  61  LYS LYS B . n 
B 2 62  ALA 62  62  62  ALA ALA B . n 
B 2 63  HIS 63  63  63  HIS HIS B . n 
B 2 64  GLY 64  64  64  GLY GLY B . n 
B 2 65  LYS 65  65  65  LYS LYS B . n 
B 2 66  LYS 66  66  66  LYS LYS B . n 
B 2 67  VAL 67  67  67  VAL VAL B . n 
B 2 68  LEU 68  68  68  LEU LEU B . n 
B 2 69  HIS 69  69  69  HIS HIS B . n 
B 2 70  SER 70  70  70  SER SER B . n 
B 2 71  PHE 71  71  71  PHE PHE B . n 
B 2 72  GLY 72  72  72  GLY GLY B . n 
B 2 73  GLU 73  73  73  GLU GLU B . n 
B 2 74  GLY 74  74  74  GLY GLY B . n 
B 2 75  VAL 75  75  75  VAL VAL B . n 
B 2 76  HIS 76  76  76  HIS HIS B . n 
B 2 77  HIS 77  77  77  HIS HIS B . n 
B 2 78  LEU 78  78  78  LEU LEU B . n 
B 2 79  ASP 79  79  79  ASP ASP B . n 
B 2 80  ASN 80  80  80  ASN ASN B . n 
B 2 81  LEU 81  81  81  LEU LEU B . n 
B 2 82  LYS 82  82  82  LYS LYS B . n 
B 2 83  GLY 83  83  83  GLY GLY B . n 
B 2 84  THR 84  84  84  THR THR B . n 
B 2 85  PHE 85  85  85  PHE PHE B . n 
B 2 86  ALA 86  86  86  ALA ALA B . n 
B 2 87  ALA 87  87  87  ALA ALA B . n 
B 2 88  LEU 88  88  88  LEU LEU B . n 
B 2 89  SER 89  89  89  SER SER B . n 
B 2 90  GLU 90  90  90  GLU GLU B . n 
B 2 91  LEU 91  91  91  LEU LEU B . n 
B 2 92  HIS 92  92  92  HIS HIS B . n 
B 2 93  CYS 93  93  93  CYS CYS B . n 
B 2 94  ASP 94  94  94  ASP ASP B . n 
B 2 95  LYS 95  95  95  LYS LYS B . n 
B 2 96  LEU 96  96  96  LEU LEU B . n 
B 2 97  HIS 97  97  97  HIS HIS B . n 
B 2 98  VAL 98  98  98  VAL VAL B . n 
B 2 99  ASP 99  99  99  ASP ASP B . n 
B 2 100 PRO 100 100 100 PRO PRO B . n 
B 2 101 GLU 101 101 101 GLU GLU B . n 
B 2 102 ASN 102 102 102 ASN ASN B . n 
B 2 103 PHE 103 103 103 PHE PHE B . n 
B 2 104 ARG 104 104 104 ARG ARG B . n 
B 2 105 LEU 105 105 105 LEU LEU B . n 
B 2 106 LEU 106 106 106 LEU LEU B . n 
B 2 107 GLY 107 107 107 GLY GLY B . n 
B 2 108 ASN 108 108 108 ASN ASN B . n 
B 2 109 VAL 109 109 109 VAL VAL B . n 
B 2 110 LEU 110 110 110 LEU LEU B . n 
B 2 111 ALA 111 111 111 ALA ALA B . n 
B 2 112 LEU 112 112 112 LEU LEU B . n 
B 2 113 VAL 113 113 113 VAL VAL B . n 
B 2 114 VAL 114 114 114 VAL VAL B . n 
B 2 115 ALA 115 115 115 ALA ALA B . n 
B 2 116 ARG 116 116 116 ARG ARG B . n 
B 2 117 HIS 117 117 117 HIS HIS B . n 
B 2 118 PHE 118 118 118 PHE PHE B . n 
B 2 119 GLY 119 119 119 GLY GLY B . n 
B 2 120 LYS 120 120 120 LYS LYS B . n 
B 2 121 ASP 121 121 121 ASP ASP B . n 
B 2 122 PHE 122 122 122 PHE PHE B . n 
B 2 123 THR 123 123 123 THR THR B . n 
B 2 124 PRO 124 124 124 PRO PRO B . n 
B 2 125 GLU 125 125 125 GLU GLU B . n 
B 2 126 LEU 126 126 126 LEU LEU B . n 
B 2 127 GLN 127 127 127 GLN GLN B . n 
B 2 128 ALA 128 128 128 ALA ALA B . n 
B 2 129 SER 129 129 129 SER SER B . n 
B 2 130 TYR 130 130 130 TYR TYR B . n 
B 2 131 GLN 131 131 131 GLN GLN B . n 
B 2 132 LYS 132 132 132 LYS LYS B . n 
B 2 133 VAL 133 133 133 VAL VAL B . n 
B 2 134 VAL 134 134 134 VAL VAL B . n 
B 2 135 ALA 135 135 135 ALA ALA B . n 
B 2 136 GLY 136 136 136 GLY GLY B . n 
B 2 137 VAL 137 137 137 VAL VAL B . n 
B 2 138 ALA 138 138 138 ALA ALA B . n 
B 2 139 ASN 139 139 139 ASN ASN B . n 
B 2 140 ALA 140 140 140 ALA ALA B . n 
B 2 141 LEU 141 141 141 LEU LEU B . n 
B 2 142 ALA 142 142 142 ALA ALA B . n 
B 2 143 HIS 143 143 143 HIS HIS B . n 
B 2 144 LYS 144 144 144 LYS LYS B . n 
B 2 145 TYR 145 145 145 TYR TYR B . n 
B 2 146 HIS 146 146 146 HIS HIS B . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 3 HEM 1 142 1 HEM HEM A . 
D 3 HEM 1 147 1 HEM HEM B . 
E 4 HOH 1 143 1 HOH HEM A . 
E 4 HOH 2 144 1 HOH HEM A . 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   tetrameric 
_pdbx_struct_assembly.oligomeric_count     4 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z   1.0000000000  0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000  0.0000000000 
2 'crystal symmetry operation' 4_555 x,-y,-z -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1  NE2 ? A HIS 87 ? A HIS 87  ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NA ? C HEM . ? A HEM 142 ? 1_555 95.5  ? 
2  NE2 ? A HIS 87 ? A HIS 87  ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NB ? C HEM . ? A HEM 142 ? 1_555 87.4  ? 
3  NA  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NB ? C HEM . ? A HEM 142 ? 1_555 88.2  ? 
4  NE2 ? A HIS 87 ? A HIS 87  ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NC ? C HEM . ? A HEM 142 ? 1_555 104.5 ? 
5  NA  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NC ? C HEM . ? A HEM 142 ? 1_555 159.6 ? 
6  NB  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 NC ? C HEM . ? A HEM 142 ? 1_555 89.1  ? 
7  NE2 ? A HIS 87 ? A HIS 87  ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 ND ? C HEM . ? A HEM 142 ? 1_555 111.1 ? 
8  NA  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 ND ? C HEM . ? A HEM 142 ? 1_555 87.7  ? 
9  NB  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 ND ? C HEM . ? A HEM 142 ? 1_555 161.3 ? 
10 NC  ? C HEM .  ? A HEM 142 ? 1_555 FE ? C HEM . ? A HEM 142 ? 1_555 ND ? C HEM . ? A HEM 142 ? 1_555 88.4  ? 
11 NE2 ? B HIS 92 ? B HIS 92  ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NA ? D HEM . ? B HEM 147 ? 1_555 93.3  ? 
12 NE2 ? B HIS 92 ? B HIS 92  ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NB ? D HEM . ? B HEM 147 ? 1_555 98.0  ? 
13 NA  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NB ? D HEM . ? B HEM 147 ? 1_555 88.2  ? 
14 NE2 ? B HIS 92 ? B HIS 92  ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NC ? D HEM . ? B HEM 147 ? 1_555 105.2 ? 
15 NA  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NC ? D HEM . ? B HEM 147 ? 1_555 161.4 ? 
16 NB  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 NC ? D HEM . ? B HEM 147 ? 1_555 89.7  ? 
17 NE2 ? B HIS 92 ? B HIS 92  ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 ND ? D HEM . ? B HEM 147 ? 1_555 97.8  ? 
18 NA  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 ND ? D HEM . ? B HEM 147 ? 1_555 89.5  ? 
19 NB  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 ND ? D HEM . ? B HEM 147 ? 1_555 164.1 ? 
20 NC  ? D HEM .  ? B HEM 147 ? 1_555 FE ? D HEM . ? B HEM 147 ? 1_555 ND ? D HEM . ? B HEM 147 ? 1_555 87.5  ? 
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 1977-06-07 
2 'Structure model' 1 1 2008-03-03 
3 'Structure model' 1 2 2011-07-13 
4 'Structure model' 1 3 2014-10-29 
5 'Structure model' 1 4 2018-04-04 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Version format compliance' 
2 3 'Structure model' Advisory                    
3 3 'Structure model' 'Version format compliance' 
4 4 'Structure model' 'Derived calculations'      
5 5 'Structure model' 'Data collection'           
6 5 'Structure model' Other                       
7 5 'Structure model' 'Structure summary'         
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 5 'Structure model' audit_author         
2 5 'Structure model' pdbx_database_status 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 5 'Structure model' '_audit_author.name'                 
2 5 'Structure model' '_pdbx_database_status.process_site' 
# 
_pdbx_database_remark.id     285 
_pdbx_database_remark.text   
;THE ENTRY COORDINATES
ARE NOT PRESENTED IN THE STANDARD CRYSTAL FRAME.
;
# 
_pdbx_entry_details.entry_id             2DHB 
_pdbx_entry_details.compound_details     ? 
_pdbx_entry_details.source_details       ? 
_pdbx_entry_details.nonpolymer_details   ? 
_pdbx_entry_details.sequence_details     
;PERSONAL COMMUNICATION FROM M. F. PERUTZ (18-NOV-75) INDICATES THAT RESIDUE LEU B 112 SHOULD BE VAL B 112 AND RESIDUE VAL B 114 SHOULD BE LEU B 114. REFERENCE 2 ABOVE INDICATES THAT RESIDUE ALA A  63 SHOULD BE GLY A  63 AND RESIDUE GLY A  65 SHOULD BE ALA A  65.
;
# 
loop_
_pdbx_validate_symm_contact.id 
_pdbx_validate_symm_contact.PDB_model_num 
_pdbx_validate_symm_contact.auth_atom_id_1 
_pdbx_validate_symm_contact.auth_asym_id_1 
_pdbx_validate_symm_contact.auth_comp_id_1 
_pdbx_validate_symm_contact.auth_seq_id_1 
_pdbx_validate_symm_contact.PDB_ins_code_1 
_pdbx_validate_symm_contact.label_alt_id_1 
_pdbx_validate_symm_contact.site_symmetry_1 
_pdbx_validate_symm_contact.auth_atom_id_2 
_pdbx_validate_symm_contact.auth_asym_id_2 
_pdbx_validate_symm_contact.auth_comp_id_2 
_pdbx_validate_symm_contact.auth_seq_id_2 
_pdbx_validate_symm_contact.PDB_ins_code_2 
_pdbx_validate_symm_contact.label_alt_id_2 
_pdbx_validate_symm_contact.site_symmetry_2 
_pdbx_validate_symm_contact.dist 
1  1 OG  A SER 15  ? ? 1_555 OG  A SER 15  ? ? 3_554 0.49 
2  1 CA  A GLY 19  ? ? 1_555 O   A VAL 70  ? ? 3_554 0.55 
3  1 CB  A THR 67  ? ? 1_555 CG2 A THR 67  ? ? 3_554 1.06 
4  1 CA  A GLY 19  ? ? 1_555 C   A VAL 70  ? ? 3_554 1.14 
5  1 CG2 A THR 67  ? ? 1_555 CG2 A THR 67  ? ? 3_554 1.17 
6  1 CB  A SER 15  ? ? 1_555 CB  A SER 15  ? ? 3_554 1.23 
7  1 NZ  A LYS 11  ? ? 1_555 CD2 A HIS 20  ? ? 3_554 1.31 
8  1 CB  A SER 15  ? ? 1_555 OG  A SER 15  ? ? 3_554 1.36 
9  1 O   A GLY 19  ? ? 1_555 O   A GLY 71  ? ? 3_554 1.38 
10 1 NZ  A LYS 11  ? ? 1_555 NE2 A HIS 20  ? ? 3_554 1.40 
11 1 CA  A THR 67  ? ? 1_555 CG2 A THR 67  ? ? 3_554 1.50 
12 1 N   A GLY 19  ? ? 1_555 O   A VAL 70  ? ? 3_554 1.55 
13 1 O   A GLY 19  ? ? 1_555 C   A GLY 71  ? ? 3_554 1.56 
14 1 N   A GLY 19  ? ? 1_555 C   A VAL 70  ? ? 3_554 1.60 
15 1 OE1 A GLU 23  ? ? 1_555 O   A GLY 71  ? ? 3_554 1.67 
16 1 CA  A GLY 22  ? ? 1_555 CE1 A HIS 72  ? ? 3_554 1.69 
17 1 NZ  A LYS 127 ? ? 1_555 C   A ARG 141 ? ? 4_555 1.70 
18 1 CB  A ASP 64  ? ? 1_555 CD1 A LEU 68  ? ? 3_554 1.71 
19 1 C   A GLY 19  ? ? 1_555 O   A GLY 71  ? ? 3_554 1.77 
20 1 C   A LYS 11  ? ? 1_555 O   A SER 15  ? ? 3_554 1.79 
21 1 NZ  A LYS 127 ? ? 1_555 OXT A ARG 141 ? ? 4_555 1.81 
22 1 CE  A LYS 127 ? ? 1_555 OXT A ARG 141 ? ? 4_555 1.82 
23 1 CA  A GLY 18  ? ? 1_555 CG1 A VAL 70  ? ? 3_554 1.87 
24 1 CA  A SER 15  ? ? 1_555 CB  A SER 15  ? ? 3_554 1.88 
25 1 CA  A GLY 19  ? ? 1_555 N   A GLY 71  ? ? 3_554 1.89 
26 1 NZ  A LYS 60  ? ? 1_555 CA  A ALA 79  ? ? 3_554 1.89 
27 1 C   A GLY 18  ? ? 1_555 CG1 A VAL 70  ? ? 3_554 1.90 
28 1 C   A GLY 19  ? ? 1_555 C   A GLY 71  ? ? 3_554 1.91 
29 1 N   A ASP 64  ? ? 1_555 CD1 A LEU 68  ? ? 3_554 1.92 
30 1 N   A HIS 20  ? ? 1_555 O   A GLY 71  ? ? 3_554 1.92 
31 1 N   A SER 15  ? ? 1_555 CB  A SER 15  ? ? 3_554 1.94 
32 1 C   A GLY 19  ? ? 1_555 O   A VAL 70  ? ? 3_554 1.95 
33 1 CA  A ASP 64  ? ? 1_555 CD1 A LEU 68  ? ? 3_554 1.96 
34 1 O   A GLY 19  ? ? 1_555 N   A HIS 72  ? ? 3_554 1.97 
35 1 NZ  A LYS 127 ? ? 1_555 O   A ARG 141 ? ? 4_555 1.98 
36 1 C   A THR 67  ? ? 1_555 CG2 A THR 67  ? ? 3_554 1.99 
37 1 O   A LYS 11  ? ? 1_555 O   A SER 15  ? ? 3_554 2.01 
38 1 O   A LYS 60  ? ? 1_555 CD1 A LEU 68  ? ? 3_554 2.05 
39 1 N   A HIS 20  ? ? 1_555 CA  A GLY 71  ? ? 3_554 2.06 
40 1 OD2 A ASP 64  ? ? 1_555 CD2 A LEU 68  ? ? 3_554 2.08 
41 1 CA  A HIS 20  ? ? 1_555 O   A GLY 71  ? ? 3_554 2.10 
42 1 CB  A LYS 11  ? ? 1_555 O   A SER 15  ? ? 3_554 2.10 
43 1 C   A GLY 18  ? ? 1_555 C   A VAL 70  ? ? 3_554 2.12 
44 1 CE  A LYS 127 ? ? 1_555 C   A ARG 141 ? ? 4_555 2.13 
45 1 CB  A THR 67  ? ? 1_555 CB  A THR 67  ? ? 3_554 2.14 
46 1 C   A GLY 19  ? ? 1_555 CA  A GLY 71  ? ? 3_554 2.14 
47 1 OD1 A ASP 64  ? ? 1_555 CB  A LEU 68  ? ? 3_554 2.15 
48 1 NZ  A LYS 60  ? ? 1_555 N   A ALA 79  ? ? 3_554 2.16 
49 1 O   A GLY 18  ? ? 1_555 N   A GLY 71  ? ? 3_554 2.17 
50 1 O   A LYS 11  ? ? 1_555 CB  A SER 15  ? ? 3_554 2.17 
51 1 CA  A SER 15  ? ? 1_555 OG  A SER 15  ? ? 3_554 2.19 
52 1 OE1 A GLU 23  ? ? 1_555 C   A GLY 71  ? ? 3_554 2.19 
# 
loop_
_pdbx_validate_rmsd_bond.id 
_pdbx_validate_rmsd_bond.PDB_model_num 
_pdbx_validate_rmsd_bond.auth_atom_id_1 
_pdbx_validate_rmsd_bond.auth_asym_id_1 
_pdbx_validate_rmsd_bond.auth_comp_id_1 
_pdbx_validate_rmsd_bond.auth_seq_id_1 
_pdbx_validate_rmsd_bond.PDB_ins_code_1 
_pdbx_validate_rmsd_bond.label_alt_id_1 
_pdbx_validate_rmsd_bond.auth_atom_id_2 
_pdbx_validate_rmsd_bond.auth_asym_id_2 
_pdbx_validate_rmsd_bond.auth_comp_id_2 
_pdbx_validate_rmsd_bond.auth_seq_id_2 
_pdbx_validate_rmsd_bond.PDB_ins_code_2 
_pdbx_validate_rmsd_bond.label_alt_id_2 
_pdbx_validate_rmsd_bond.bond_value 
_pdbx_validate_rmsd_bond.bond_target_value 
_pdbx_validate_rmsd_bond.bond_deviation 
_pdbx_validate_rmsd_bond.bond_standard_deviation 
_pdbx_validate_rmsd_bond.linker_flag 
1 1 NE1 A TRP 14 ? ? CE2 A TRP 14 ? ? 1.282 1.371 -0.089 0.013 N 
2 1 NE1 B TRP 15 ? ? CE2 B TRP 15 ? ? 1.284 1.371 -0.087 0.013 N 
3 1 NE1 B TRP 37 ? ? CE2 B TRP 37 ? ? 1.285 1.371 -0.086 0.013 N 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1  1 CA  A PRO 37  ? ? N  A PRO 37  ? ? CD  A PRO 37  ? ? 101.25 111.70 -10.45 1.40 N 
2  1 NE  A ARG 92  ? ? CZ A ARG 92  ? ? NH1 A ARG 92  ? ? 117.08 120.30 -3.22  0.50 N 
3  1 CG1 A VAL 96  ? ? CB A VAL 96  ? ? CG2 A VAL 96  ? ? 99.78  110.90 -11.12 1.60 N 
4  1 N   A THR 108 ? ? CA A THR 108 ? ? C   A THR 108 ? ? 132.36 111.00 21.36  2.70 N 
5  1 C   A THR 108 ? ? N  A LEU 109 ? ? CA  A LEU 109 ? ? 139.35 121.70 17.65  2.50 Y 
6  1 N   A LEU 109 ? ? CA A LEU 109 ? ? CB  A LEU 109 ? ? 130.38 110.40 19.98  2.00 N 
7  1 C   B GLY 5   ? ? N  B GLU 6   ? ? CA  B GLU 6   ? ? 142.43 121.70 20.73  2.50 Y 
8  1 N   B GLU 6   ? ? CA B GLU 6   ? ? C   B GLU 6   ? ? 128.90 111.00 17.90  2.70 N 
9  1 CA  B ALA 9   ? ? C  B ALA 9   ? ? O   B ALA 9   ? ? 105.75 120.10 -14.35 2.10 N 
10 1 CA  B ASN 19  ? ? C  B ASN 19  ? ? N   B GLU 20  ? ? 103.77 117.20 -13.43 2.20 Y 
11 1 C   B GLU 22  ? ? N  B VAL 23  ? ? CA  B VAL 23  ? ? 138.38 121.70 16.68  2.50 Y 
12 1 C   B HIS 63  ? ? N  B GLY 64  ? ? CA  B GLY 64  ? ? 135.20 122.30 12.90  2.10 Y 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1  1 THR A 8   ? ? -84.48  -72.42  
2  1 ASN A 9   ? ? -38.26  -31.68  
3  1 PRO A 37  ? ? 7.26    -48.04  
4  1 LYS A 40  ? ? -53.90  -5.40   
5  1 PHE A 43  ? ? -151.77 36.34   
6  1 SER A 49  ? ? -176.18 -179.98 
7  1 SER A 52  ? ? -9.83   87.64   
8  1 HIS A 72  ? ? -114.59 50.93   
9  1 LEU A 76  ? ? -23.25  -55.51  
10 1 PRO A 77  ? ? -64.07  93.58   
11 1 SER A 84  ? ? -152.08 -17.22  
12 1 LYS A 90  ? ? -121.25 -70.75  
13 1 ARG A 92  ? ? 35.24   47.58   
14 1 PRO A 95  ? ? -54.85  8.32    
15 1 THR A 108 ? ? -20.15  -60.37  
16 1 LEU A 109 ? ? 103.73  -100.64 
17 1 THR A 118 ? ? -67.38  -165.80 
18 1 LYS A 139 ? ? -83.61  42.97   
19 1 GLN B 2   ? ? -116.45 62.35   
20 1 GLU B 6   ? ? -56.18  -70.60  
21 1 GLU B 7   ? ? -52.93  -8.18   
22 1 LEU B 12  ? ? -100.54 -62.95  
23 1 ASP B 16  ? ? -27.99  -52.02  
24 1 ASN B 19  ? ? -46.29  85.35   
25 1 GLU B 20  ? ? -57.40  11.97   
26 1 GLU B 21  ? ? -102.05 -91.84  
27 1 GLU B 22  ? ? -25.89  -43.79  
28 1 TYR B 35  ? ? -119.20 75.53   
29 1 ASP B 43  ? ? -69.44  6.65    
30 1 PHE B 45  ? ? -114.02 -135.81 
31 1 SER B 49  ? ? -153.56 -3.66   
32 1 HIS B 77  ? ? -148.37 33.56   
33 1 LEU B 78  ? ? -68.07  1.19    
34 1 LYS B 82  ? ? -22.60  -28.74  
35 1 CYS B 93  ? ? -98.60  -64.92  
36 1 ASP B 99  ? ? -59.46  103.05  
37 1 PRO B 124 ? ? -1.75   -84.77  
38 1 HIS B 143 ? ? -62.59  -101.50 
# 
loop_
_pdbx_validate_peptide_omega.id 
_pdbx_validate_peptide_omega.PDB_model_num 
_pdbx_validate_peptide_omega.auth_comp_id_1 
_pdbx_validate_peptide_omega.auth_asym_id_1 
_pdbx_validate_peptide_omega.auth_seq_id_1 
_pdbx_validate_peptide_omega.PDB_ins_code_1 
_pdbx_validate_peptide_omega.label_alt_id_1 
_pdbx_validate_peptide_omega.auth_comp_id_2 
_pdbx_validate_peptide_omega.auth_asym_id_2 
_pdbx_validate_peptide_omega.auth_seq_id_2 
_pdbx_validate_peptide_omega.PDB_ins_code_2 
_pdbx_validate_peptide_omega.label_alt_id_2 
_pdbx_validate_peptide_omega.omega 
1 1 PHE A 36  ? ? PRO A 37  ? ? 140.74 
2 1 THR A 108 ? ? LEU A 109 ? ? 30.14  
3 1 THR B 123 ? ? PRO B 124 ? ? 126.51 
# 
loop_
_pdbx_validate_main_chain_plane.id 
_pdbx_validate_main_chain_plane.PDB_model_num 
_pdbx_validate_main_chain_plane.auth_comp_id 
_pdbx_validate_main_chain_plane.auth_asym_id 
_pdbx_validate_main_chain_plane.auth_seq_id 
_pdbx_validate_main_chain_plane.PDB_ins_code 
_pdbx_validate_main_chain_plane.label_alt_id 
_pdbx_validate_main_chain_plane.improper_torsion_angle 
1   1 VAL A 1   ? ? -13.55 
2   1 LEU A 2   ? ? 12.62  
3   1 SER A 3   ? ? 12.79  
4   1 ALA A 4   ? ? -21.13 
5   1 ASP A 6   ? ? -22.75 
6   1 LYS A 7   ? ? -18.57 
7   1 ASN A 9   ? ? -19.24 
8   1 LYS A 11  ? ? -16.44 
9   1 ALA A 12  ? ? -20.62 
10  1 ALA A 13  ? ? -15.04 
11  1 LYS A 16  ? ? -13.32 
12  1 GLY A 18  ? ? -15.44 
13  1 GLY A 19  ? ? -13.14 
14  1 ALA A 21  ? ? -11.06 
15  1 GLU A 23  ? ? -20.82 
16  1 GLU A 27  ? ? -10.47 
17  1 ALA A 28  ? ? -10.05 
18  1 LEU A 29  ? ? -20.86 
19  1 MET A 32  ? ? -19.69 
20  1 PHE A 33  ? ? -22.55 
21  1 LEU A 34  ? ? -12.49 
22  1 PRO A 37  ? ? 16.83  
23  1 THR A 38  ? ? 13.34  
24  1 THR A 41  ? ? 12.26  
25  1 PRO A 44  ? ? -14.52 
26  1 HIS A 45  ? ? -14.76 
27  1 LEU A 48  ? ? 20.84  
28  1 HIS A 50  ? ? -15.24 
29  1 GLY A 51  ? ? -13.59 
30  1 SER A 52  ? ? 14.15  
31  1 ALA A 53  ? ? -14.80 
32  1 GLN A 54  ? ? -20.51 
33  1 ALA A 57  ? ? -20.92 
34  1 HIS A 58  ? ? -12.60 
35  1 LYS A 61  ? ? -16.56 
36  1 ALA A 63  ? ? -12.75 
37  1 ASP A 64  ? ? -20.75 
38  1 GLY A 65  ? ? -14.54 
39  1 THR A 67  ? ? -12.20 
40  1 LEU A 68  ? ? -11.61 
41  1 ALA A 69  ? ? -16.96 
42  1 VAL A 70  ? ? -13.17 
43  1 GLY A 71  ? ? -10.48 
44  1 ASP A 74  ? ? -19.08 
45  1 GLY A 78  ? ? -12.41 
46  1 ALA A 79  ? ? -17.25 
47  1 LEU A 80  ? ? -14.30 
48  1 SER A 81  ? ? -19.82 
49  1 SER A 84  ? ? 13.50  
50  1 ASN A 85  ? ? -19.14 
51  1 LEU A 86  ? ? -14.06 
52  1 HIS A 87  ? ? -14.92 
53  1 HIS A 89  ? ? -17.49 
54  1 LYS A 90  ? ? -10.20 
55  1 LEU A 91  ? ? -16.84 
56  1 ARG A 92  ? ? 12.06  
57  1 PRO A 95  ? ? -11.41 
58  1 VAL A 96  ? ? -10.81 
59  1 ASN A 97  ? ? -12.66 
60  1 PHE A 98  ? ? -13.96 
61  1 LEU A 100 ? ? -10.27 
62  1 SER A 102 ? ? -13.66 
63  1 LEU A 105 ? ? -13.97 
64  1 LEU A 106 ? ? -15.37 
65  1 SER A 107 ? ? -24.75 
66  1 ALA A 110 ? ? -21.17 
67  1 HIS A 112 ? ? -14.99 
68  1 LEU A 113 ? ? -10.67 
69  1 THR A 118 ? ? 18.07  
70  1 ALA A 120 ? ? -18.67 
71  1 HIS A 122 ? ? -13.61 
72  1 SER A 124 ? ? -13.24 
73  1 ASP A 126 ? ? -14.86 
74  1 LYS A 127 ? ? -15.92 
75  1 PHE A 128 ? ? -17.47 
76  1 SER A 131 ? ? -18.15 
77  1 VAL A 132 ? ? -18.58 
78  1 SER A 133 ? ? -22.78 
79  1 VAL A 135 ? ? -19.04 
80  1 LEU A 136 ? ? -21.85 
81  1 SER B 4   ? ? 11.55  
82  1 GLY B 5   ? ? -23.95 
83  1 GLU B 6   ? ? 11.04  
84  1 GLU B 7   ? ? -21.04 
85  1 LYS B 8   ? ? -17.74 
86  1 ALA B 9   ? ? -26.31 
87  1 VAL B 11  ? ? -14.86 
88  1 LEU B 14  ? ? -11.68 
89  1 ASP B 16  ? ? -21.78 
90  1 ASN B 19  ? ? 23.74  
91  1 GLU B 20  ? ? -17.81 
92  1 GLU B 22  ? ? -23.28 
93  1 GLU B 26  ? ? -17.58 
94  1 ALA B 27  ? ? -20.05 
95  1 LEU B 28  ? ? -24.07 
96  1 GLY B 29  ? ? -14.60 
97  1 ARG B 30  ? ? -19.46 
98  1 VAL B 33  ? ? -15.33 
99  1 THR B 38  ? ? -10.15 
100 1 GLN B 39  ? ? -12.61 
101 1 SER B 44  ? ? -10.89 
102 1 LEU B 48  ? ? 14.34  
103 1 SER B 49  ? ? 13.47  
104 1 ASN B 50  ? ? 10.59  
105 1 PRO B 51  ? ? -14.91 
106 1 GLY B 52  ? ? -19.27 
107 1 MET B 55  ? ? -19.25 
108 1 GLY B 56  ? ? -17.77 
109 1 LYS B 59  ? ? -18.73 
110 1 VAL B 60  ? ? -15.60 
111 1 ALA B 62  ? ? -10.73 
112 1 HIS B 63  ? ? -20.25 
113 1 GLY B 64  ? ? -20.47 
114 1 LYS B 66  ? ? -15.13 
115 1 VAL B 67  ? ? -12.55 
116 1 LEU B 68  ? ? -14.73 
117 1 HIS B 69  ? ? -12.89 
118 1 SER B 70  ? ? -16.14 
119 1 PHE B 71  ? ? -13.08 
120 1 GLU B 73  ? ? -17.78 
121 1 GLY B 74  ? ? -18.63 
122 1 VAL B 75  ? ? -17.91 
123 1 LEU B 78  ? ? -12.89 
124 1 ASN B 80  ? ? 12.32  
125 1 LYS B 82  ? ? -20.09 
126 1 THR B 84  ? ? -14.05 
127 1 ALA B 86  ? ? -15.21 
128 1 SER B 89  ? ? -19.13 
129 1 GLU B 90  ? ? -16.69 
130 1 ASP B 94  ? ? -12.43 
131 1 LYS B 95  ? ? -12.88 
132 1 HIS B 97  ? ? -14.72 
133 1 ASP B 99  ? ? 13.59  
134 1 GLU B 101 ? ? -18.66 
135 1 ARG B 104 ? ? -18.55 
136 1 ASN B 108 ? ? -18.08 
137 1 LEU B 110 ? ? -12.53 
138 1 ALA B 111 ? ? -16.32 
139 1 VAL B 113 ? ? -13.47 
140 1 VAL B 114 ? ? -12.12 
141 1 ALA B 115 ? ? -18.63 
142 1 HIS B 117 ? ? -13.65 
143 1 PHE B 118 ? ? -17.45 
144 1 GLY B 119 ? ? -19.49 
145 1 ASP B 121 ? ? -12.17 
146 1 THR B 123 ? ? 11.43  
147 1 PRO B 124 ? ? -16.86 
148 1 GLU B 125 ? ? -17.81 
149 1 GLN B 127 ? ? -11.48 
150 1 ALA B 128 ? ? -17.67 
151 1 GLN B 131 ? ? -14.27 
152 1 LYS B 132 ? ? -15.07 
153 1 ALA B 135 ? ? -17.42 
154 1 GLY B 136 ? ? -18.42 
155 1 ALA B 138 ? ? -20.12 
156 1 ALA B 140 ? ? -11.37 
157 1 LEU B 141 ? ? -15.52 
158 1 ALA B 142 ? ? -16.57 
# 
loop_
_pdbx_validate_planes.id 
_pdbx_validate_planes.PDB_model_num 
_pdbx_validate_planes.auth_comp_id 
_pdbx_validate_planes.auth_asym_id 
_pdbx_validate_planes.auth_seq_id 
_pdbx_validate_planes.PDB_ins_code 
_pdbx_validate_planes.label_alt_id 
_pdbx_validate_planes.rmsd 
_pdbx_validate_planes.type 
1  1 ARG A 31  ? ? 0.085 'SIDE CHAIN' 
2  1 TYR A 42  ? ? 0.090 'SIDE CHAIN' 
3  1 ARG A 92  ? ? 0.129 'SIDE CHAIN' 
4  1 ASP B 16  ? ? 0.073 'SIDE CHAIN' 
5  1 ASN B 19  ? ? 0.076 'SIDE CHAIN' 
6  1 ARG B 30  ? ? 0.080 'SIDE CHAIN' 
7  1 TYR B 35  ? ? 0.059 'SIDE CHAIN' 
8  1 GLN B 39  ? ? 0.080 'SIDE CHAIN' 
9  1 ASP B 79  ? ? 0.080 'SIDE CHAIN' 
10 1 ASP B 99  ? ? 0.071 'SIDE CHAIN' 
11 1 GLU B 101 ? ? 0.072 'SIDE CHAIN' 
12 1 GLN B 127 ? ? 0.073 'SIDE CHAIN' 
13 1 TYR B 130 ? ? 0.087 'SIDE CHAIN' 
14 1 TYR B 145 ? ? 0.078 'SIDE CHAIN' 
# 
loop_
_pdbx_validate_chiral.id 
_pdbx_validate_chiral.PDB_model_num 
_pdbx_validate_chiral.auth_atom_id 
_pdbx_validate_chiral.label_alt_id 
_pdbx_validate_chiral.auth_asym_id 
_pdbx_validate_chiral.auth_comp_id 
_pdbx_validate_chiral.auth_seq_id 
_pdbx_validate_chiral.PDB_ins_code 
_pdbx_validate_chiral.details 
_pdbx_validate_chiral.omega 
1 1 CA ? A THR 108 ? PLANAR       . 
2 1 CA ? A LEU 109 ? 'WRONG HAND' . 
3 1 CA ? B LEU 28  ? PLANAR       . 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
3 'PROTOPORPHYRIN IX CONTAINING FE' HEM 
4 water                             HOH 
#

geoffwoollard commented 2 years ago

and the test_2dhb.cif looks like this

data_model
_entry.id model

_cell.entry_id model
_cell.length_a 1
_cell.length_b 1
_cell.length_c 1
_cell.angle_alpha 90
_cell.angle_beta 90
_cell.angle_gamma 90

_symmetry.entry_id model
_symmetry.space_group_name_H-M ''

loop_
_chem_comp.id
_chem_comp.type
ALA .
ARG .
ASN .
ASP .
CYS .
GLN .
GLU .
GLY .
HIS .
LEU .
LYS .
MET .
PHE .
PRO .
SER .
THR .
TRP .
TYR .
VAL .

loop_
_struct_asym.id
_struct_asym.entity_id
A1:A ?
B1:B ?
A2:A ?
B2:B ?

loop_
_atom_type.symbol
C
N
O
S

loop_
_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.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
1 N N . VAL A1:A . 1 ? 7.744 19.404 6.879 1 0 ? 1 A1 1
2 C CA . VAL A1:A . 1 ? 7.616 19.012 5.452 1 0 ? 1 A1 1
3 C C . VAL A1:A . 1 ? 9.076 18.66 5.064 1 0 ? 1 A1 1
4 O O . VAL A1:A . 1 ? 9.526 17.555 5.442 1 0 ? 1 A1 1
5 C CB . VAL A1:A . 1 ? 6.895 20.047 4.503 1 0 ? 1 A1 1
6 C CG1 . VAL A1:A . 1 ? 6.25 19.382 3.284 1 0 ? 1 A1 1
7 C CG2 . VAL A1:A . 1 ? 5.879 21.001 5.149 1 0 ? 1 A1 1
8 N N . LEU A1:A . 2 ? 9.832 19.736 4.849 1 0 ? 2 A1 1
9 C CA . LEU A1:A . 2 ? 11.285 19.835 4.679 1 0 ? 2 A1 1

...

4401 N NE2 . HIS B2:B . 146 ? 6.376 -13.794 -18.14 1 0 ? 146 B2 1
4402 O OXT . HIS B2:B . 146 ? 8.242 -10.612 -15.7 1 0 ? 146 B2 1

geoffwoollard commented 2 years ago

and for whatever gemmi reason the structure.assemblies can't be indexed as structure.assemblies[0] in test_2dhb.cif but it can in the 2dhb.cif

geoffwoollard commented 2 years ago

The fields in structure.assemblies are coming from these lines in 2dhb.cif

_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   tetrameric 
_pdbx_struct_assembly.oligomeric_count     4 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E

test_2dhb.cif doesn't have them, so perhap atomic_models.write_gemmi_model has to be modified to write them out. See https://github.com/compSPI/ioSPI/blob/master/ioSPI/iotools/atomic_models.py#L166

compSPI / ioSPI

cif in ioSPI.iotools.atomic_models.read_gemmi_model #22