data_model
_entry.id model
_struct.entry_id model
_struct.pdbx_model_details .
_struct.pdbx_structure_determination_methodology integrative
_struct.title "Output from simple-docking example"
_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/IHM-dictionary/f15a6bb/ihm-extension.dic
_audit_conform.dict_name ihm-extension.dic
_audit_conform.dict_version 1.17
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.name
_chem_comp.formula
_chem_comp.formula_weight
ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094
#
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.details
1 polymer man 'Subunit A' 267.282 1 .
2 polymer man 'Subunit B' 534.564 1 .
#
#
loop_
_entity_poly.entity_id
_entity_poly.type
_entity_poly.nstd_linkage
_entity_poly.nstd_monomer
_entity_poly.pdbx_strand_id
_entity_poly.pdbx_seq_one_letter_code
_entity_poly.pdbx_seq_one_letter_code_can
1 polypeptide(L) no no A AAA AAA
2 polypeptide(L) no no B AAAAAA AAAAAA
#
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 ALA .
1 2 ALA .
1 3 ALA .
2 1 ALA .
2 2 ALA .
2 3 ALA .
2 4 ALA .
2 5 ALA .
2 6 ALA .
#
#
loop_
_ihm_entity_poly_segment.id
_ihm_entity_poly_segment.entity_id
_ihm_entity_poly_segment.seq_id_begin
_ihm_entity_poly_segment.seq_id_end
_ihm_entity_poly_segment.comp_id_begin
_ihm_entity_poly_segment.comp_id_end
1 1 1 3 ALA ALA
2 2 1 6 ALA ALA
#
#
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A 1 'Subunit A'
B 2 'Subunit B'
#
#
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.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
A 1 1 ALA 1 1 ALA ALA A .
A 1 2 ALA 2 2 ALA ALA A .
A 1 3 ALA 3 3 ALA ALA A .
B 2 1 ALA 1 1 ALA ALA B .
B 2 2 ALA 2 2 ALA ALA B .
B 2 3 ALA 3 3 ALA ALA B .
B 2 4 ALA 4 4 ALA ALA B .
B 2 5 ALA 5 5 ALA ALA B .
B 2 6 ALA 6 6 ALA ALA B .
#
#
loop_
_ihm_struct_assembly.id
_ihm_struct_assembly.name
_ihm_struct_assembly.description
1 'Our complete assembly' 'All our known components'
2 'Subunit A' .
3 'Subunit B' .
#
#
loop_
_ihm_struct_assembly_details.id
_ihm_struct_assembly_details.assembly_id
_ihm_struct_assembly_details.parent_assembly_id
_ihm_struct_assembly_details.entity_description
_ihm_struct_assembly_details.entity_id
_ihm_struct_assembly_details.asym_id
_ihm_struct_assembly_details.entity_poly_segment_id
1 1 1 'Subunit A' 1 A 1
2 1 1 'Subunit B' 2 B 2
3 2 2 'Subunit A' 1 A 1
4 3 3 'Subunit B' 2 B 2
#
#
loop_
_ihm_dataset_list.id
_ihm_dataset_list.data_type
_ihm_dataset_list.database_hosted
_ihm_dataset_list.details
1 'EM raw micrographs' YES .
2 '3DEM volume' YES .
3 'SAS data' YES .
4 'SAS data' YES .
#
#
loop_
_ihm_dataset_group.id
_ihm_dataset_group.name
_ihm_dataset_group.application
_ihm_dataset_group.details
1 . . .
#
#
loop_
_ihm_dataset_group_link.group_id
_ihm_dataset_group_link.dataset_list_id
1 2
1 3
1 4
#
#
loop_
_ihm_dataset_related_db_reference.id
_ihm_dataset_related_db_reference.dataset_list_id
_ihm_dataset_related_db_reference.db_name
_ihm_dataset_related_db_reference.accession_code
_ihm_dataset_related_db_reference.version
_ihm_dataset_related_db_reference.details
1 1 EMPIAR EMPIAR-123 . .
2 2 EMDB EMDB-1234 . .
3 3 SASBDB SASDB123 . .
4 4 SASBDB SASDB456 . .
#
#
loop_
_ihm_related_datasets.dataset_list_id_derived
_ihm_related_datasets.dataset_list_id_primary
_ihm_related_datasets.transformation_id
2 1 .
#
#
loop_
_ihm_model_representation.id
_ihm_model_representation.name
_ihm_model_representation.details
1 . .
#
#
loop_
_ihm_model_representation_details.id
_ihm_model_representation_details.representation_id
_ihm_model_representation_details.entity_id
_ihm_model_representation_details.entity_description
_ihm_model_representation_details.entity_asym_id
_ihm_model_representation_details.entity_poly_segment_id
_ihm_model_representation_details.model_object_primitive
_ihm_model_representation_details.starting_model_id
_ihm_model_representation_details.model_mode
_ihm_model_representation_details.model_granularity
_ihm_model_representation_details.model_object_count
_ihm_model_representation_details.description
1 1 1 'Subunit A' A 1 atomistic . rigid by-atom . .
2 1 2 'Subunit B' B 2 sphere . flexible by-feature 3 .
#
#
loop_
_ihm_modeling_protocol.id
_ihm_modeling_protocol.protocol_name
_ihm_modeling_protocol.num_steps
1 Modeling 1
#
#
loop_
_ihm_modeling_protocol_details.id
_ihm_modeling_protocol_details.protocol_id
_ihm_modeling_protocol_details.step_id
_ihm_modeling_protocol_details.struct_assembly_id
_ihm_modeling_protocol_details.dataset_group_id
_ihm_modeling_protocol_details.step_name
_ihm_modeling_protocol_details.step_method
_ihm_modeling_protocol_details.num_models_begin
_ihm_modeling_protocol_details.num_models_end
_ihm_modeling_protocol_details.multi_scale_flag
_ihm_modeling_protocol_details.multi_state_flag
_ihm_modeling_protocol_details.ordered_flag
_ihm_modeling_protocol_details.ensemble_flag
_ihm_modeling_protocol_details.software_id
_ihm_modeling_protocol_details.script_file_id
_ihm_modeling_protocol_details.description
1 1 1 1 1 'Production sampling' 'Monte Carlo' 0 1000 YES NO NO NO . . .
#
#
loop_
_ihm_3dem_restraint.id
_ihm_3dem_restraint.dataset_list_id
_ihm_3dem_restraint.fitting_method
_ihm_3dem_restraint.fitting_method_citation_id
_ihm_3dem_restraint.struct_assembly_id
_ihm_3dem_restraint.number_of_gaussians
_ihm_3dem_restraint.model_id
_ihm_3dem_restraint.cross_correlation_coefficient
1 2 . . 1 . 1 0.900
#
#
loop_
_ihm_sas_restraint.id
_ihm_sas_restraint.dataset_list_id
_ihm_sas_restraint.model_id
_ihm_sas_restraint.struct_assembly_id
_ihm_sas_restraint.profile_segment_flag
_ihm_sas_restraint.fitting_atom_type
_ihm_sas_restraint.fitting_method
_ihm_sas_restraint.fitting_state
_ihm_sas_restraint.radius_of_gyration
_ihm_sas_restraint.chi_value
_ihm_sas_restraint.details
1 3 1 2 . 'Heavy atoms' FoXS Single . 1.400 .
2 4 1 3 . 'Heavy atoms' FoXS Single . 2.100 .
#
#
loop_
_ihm_model_list.model_id
_ihm_model_list.model_name
_ihm_model_list.assembly_id
_ihm_model_list.protocol_id
_ihm_model_list.representation_id
1 'Best scoring model' 1 1 1
#
#
loop_
_ihm_model_group.id
_ihm_model_group.name
_ihm_model_group.details
1 'All models' .
#
#
loop_
_ihm_model_group_link.group_id
_ihm_model_group_link.model_id
1 1
#
#
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_seq_id
_atom_site.auth_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.label_asym_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.label_entity_id
_atom_site.auth_asym_id
_atom_site.B_iso_or_equiv
_atom_site.pdbx_PDB_model_num
_atom_site.ihm_model_id
ATOM 1 C CA . ALA 1 1 ? A 1.000 2.000 3.000 . 1 A . 1 1
ATOM 2 C CA . ALA 2 2 ? A 4.000 5.000 6.000 . 1 A . 1 1
ATOM 3 C CA . ALA 3 3 ? A 7.000 8.000 9.000 . 1 A . 1 1
#
#
loop_
_ihm_sphere_obj_site.id
_ihm_sphere_obj_site.entity_id
_ihm_sphere_obj_site.seq_id_begin
_ihm_sphere_obj_site.seq_id_end
_ihm_sphere_obj_site.asym_id
_ihm_sphere_obj_site.Cartn_x
_ihm_sphere_obj_site.Cartn_y
_ihm_sphere_obj_site.Cartn_z
_ihm_sphere_obj_site.object_radius
_ihm_sphere_obj_site.rmsf
_ihm_sphere_obj_site.model_id
1 2 1 2 B 1.000 2.000 3.000 1.200 . 1
2 2 3 4 B 4.000 5.000 6.000 1.200 . 1
3 2 5 6 B 7.000 8.000 9.000 1.200 . 1
#
#
loop_
_atom_type.symbol
C
#
