data_20045 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20045 _Entry.Title ; SOLUTION NMR STRUCTURE OF HUMAN IAPP-1-19 ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-09-03 _Entry.Accession_date 2008-09-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'RAVI PRAKASH REDDY' NANGA . . . 20045 2 JEFFREY BRENDER . . . 20045 3 JIADI XU . . . 20045 4 GIANLUIGI VEGLIA . . . 20045 5 AYYALUSAMY RAMAMOORTHY . . . 20045 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20045 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMYLIN . 20045 IAPP . 20045 'ISLET AMYLOID POLY PEPTIDE' . 20045 'TYPE II DIABETES' . 20045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 104 20045 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-06-03 2008-09-03 update BMRB 'edit entity/assembly name' 20045 1 . . 2009-04-04 2008-09-03 original author 'original release' 20045 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20045 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18989932 _Citation.Full_citation . _Citation.Title 'Structures of rat and human islet amyloid polypeptide IAPP(1-19) in micelles by NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 48 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12689 _Citation.Page_last 12697 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'RAVI PRAKASH REDDY' NANGA . . . 20045 1 2 JEFFREY BRENDER . R. . 20045 1 3 JIADI XU . . . 20045 1 4 GIANLUIGI VEGLIA . . . 20045 1 5 AYYALUSAMY RAMAMOORTHY . . . 20045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20045 _Assembly.ID 1 _Assembly.Name 'HUMAN IAPP-1-19' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IAPP 1 $entity A . yes native no no . . . 20045 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide 1 . 1 entity 1 CYS 2 2 SG . 1 entity 1 CYS 7 7 SG . entity 2 CYS SG . entity 7 CYS SG 20045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20045 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IAPP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code KCNTATCATQRLANFLVHS _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'HUMAN ISLET AMYLOID POLY PEPTIDE 1-19' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2081.410 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16104 . alpha-helix . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 2 no BMRB 16105 . alpha-helix . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 3 no BMRB 17394 . entity . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 4 no BMRB 18795 . Amylin . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 5 no PDB 2G48 . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amylin" . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 6 no PDB 2KB8 . "The Dynamic Alpha-Helix Structure Of Micelle-Bound Human Amylin" . . . . . 100.00 37 100.00 100.00 1.37e-03 . . . . 20045 1 7 no PDB 2L86 . "Solution Nmr Structure Of Human Amylin In Sds Micelles At Ph 7.3" . . . . . 100.00 38 100.00 100.00 1.30e-03 . . . . 20045 1 8 no PDB 3G7V . "Islet Amyloid Polypeptide (iapp Or Amylin) Fused To Maltose Binding Protein" . . . . . 100.00 408 100.00 100.00 5.33e-04 . . . . 20045 1 9 no PDB 3G7W . "Islet Amyloid Polypeptide (Iapp Or Amylin) Residues 1 To 22 Fused To Maltose Binding Protein" . . . . . 100.00 393 100.00 100.00 5.18e-04 . . . . 20045 1 10 no PDB 3HGZ . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amylin" . . . . . 100.00 37 100.00 100.00 1.29e-03 . . . . 20045 1 11 no DBJ BAG73319 . "islet amyloid polypeptide [synthetic construct]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 12 no EMBL CAA33032 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 13 no EMBL CAA37002 . "islet amyloid polypeptide [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 14 no EMBL CAA39504 . "IAPP [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 1.21e-03 . . . . 20045 1 15 no EMBL CAA39545 . "islet amyloid polypeptide [Mesocricetus auratus]" . . . . . 100.00 92 100.00 100.00 1.01e-03 . . . . 20045 1 16 no EMBL CAA48724 . "islet amyloid polypeptide (IAAP) [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 17 no GB AAA35524 . "amylin, partial [Homo sapiens]" . . . . . 100.00 62 100.00 100.00 1.18e-03 . . . . 20045 1 18 no GB AAA35983 . "islet amyloid polypeptide (hIAPP), partial [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 19 no GB AAA51728 . "amyloid protein, partial [Homo sapiens]" . . . . . 100.00 62 100.00 100.00 1.18e-03 . . . . 20045 1 20 no GB AAA52281 . "islet amyloid polypeptide [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 21 no GB AAI11850 . "IAPP protein, partial [synthetic construct]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 22 no REF NP_000406 . "islet amyloid polypeptide precursor [Homo sapiens]" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 23 no REF NP_001268503 . "islet amyloid polypeptide precursor [Mesocricetus auratus]" . . . . . 100.00 92 100.00 100.00 1.01e-03 . . . . 20045 1 24 no SP P10997 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; AltName: Full=Diabetes-associated peptide; Short=DAP; AltName: F" . . . . . 100.00 89 100.00 100.00 8.93e-04 . . . . 20045 1 25 no SP P19890 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin [Cricetulus griseus]" . . . . . 100.00 37 100.00 100.00 1.32e-03 . . . . 20045 1 26 no SP P23442 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; Flags: Precursor [Mesocricetus auratus]" . . . . . 100.00 92 100.00 100.00 1.01e-03 . . . . 20045 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 20045 1 2 . CYS . 20045 1 3 . ASN . 20045 1 4 . THR . 20045 1 5 . ALA . 20045 1 6 . THR . 20045 1 7 . CYS . 20045 1 8 . ALA . 20045 1 9 . THR . 20045 1 10 . GLN . 20045 1 11 . ARG . 20045 1 12 . LEU . 20045 1 13 . ALA . 20045 1 14 . ASN . 20045 1 15 . PHE . 20045 1 16 . LEU . 20045 1 17 . VAL . 20045 1 18 . HIS . 20045 1 19 . SER . 20045 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 20045 1 . CYS 2 2 20045 1 . ASN 3 3 20045 1 . THR 4 4 20045 1 . ALA 5 5 20045 1 . THR 6 6 20045 1 . CYS 7 7 20045 1 . ALA 8 8 20045 1 . THR 9 9 20045 1 . GLN 10 10 20045 1 . ARG 11 11 20045 1 . LEU 12 12 20045 1 . ALA 13 13 20045 1 . ASN 14 14 20045 1 . PHE 15 15 20045 1 . LEU 16 16 20045 1 . VAL 17 17 20045 1 . HIS 18 18 20045 1 . SER 19 19 20045 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 20045 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20045 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 20045 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20045 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20045 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1.625 . . mM . . . . 20045 1 2 DPC '[U-100% 2H]' . . . . . . 200 . . mM . . . . 20045 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 20045 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 20045 1 5 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 20045 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20045 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20045 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20045 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.3 . pH 20045 1 temperature 303 . K 20045 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20045 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20045 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20045 1 processing 20045 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20045 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20045 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20045 2 'chemical shift calculation' 20045 2 'data analysis' 20045 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20045 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20045 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20045 3 'structure solution' 20045 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 20045 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 20045 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20045 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 20045 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 20045 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20045 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20045 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 20045 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 20045 _Experiment_list.ID 1 _Experiment_list.Details 'Structure was determined using NOE data' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20045 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20045 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.704 internal direct 1 . . . . . . . . . 20045 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 20045 1 2 '2D 1H-1H TOCSY' . . . 20045 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASN HB2 H 1 2.76 . . 1 . . . . 3 ASN HB2 . 20045 1 2 . 1 1 3 3 ASN HB3 H 1 2.94 . . 1 . . . . 3 ASN HB3 . 20045 1 3 . 1 1 3 3 ASN HD21 H 1 7.66 . . 1 . . . . 3 ASN HD21 . 20045 1 4 . 1 1 3 3 ASN HD22 H 1 6.79 . . 1 . . . . 3 ASN HD22 . 20045 1 5 . 1 1 4 4 THR H H 1 7.41 . . 1 . . . . 4 THR H . 20045 1 6 . 1 1 4 4 THR HG21 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 7 . 1 1 4 4 THR HG22 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 8 . 1 1 4 4 THR HG23 H 1 1.26 . . 1 . . . . 4 THR MG . 20045 1 9 . 1 1 5 5 ALA H H 1 9.46 . . 1 . . . . 5 ALA H . 20045 1 10 . 1 1 5 5 ALA HA H 1 4.04 . . 1 . . . . 5 ALA HA . 20045 1 11 . 1 1 5 5 ALA HB1 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 12 . 1 1 5 5 ALA HB2 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 13 . 1 1 5 5 ALA HB3 H 1 1.47 . . 1 . . . . 5 ALA MB . 20045 1 14 . 1 1 7 7 CYS H H 1 7.96 . . 1 . . . . 7 CYS H . 20045 1 15 . 1 1 7 7 CYS HA H 1 4.32 . . 1 . . . . 7 CYS HA . 20045 1 16 . 1 1 7 7 CYS HB2 H 1 3.2 . . 1 . . . . 7 CYS HB2 . 20045 1 17 . 1 1 7 7 CYS HB3 H 1 3.28 . . 1 . . . . 7 CYS HB3 . 20045 1 18 . 1 1 8 8 ALA H H 1 8.24 . . 1 . . . . 8 ALA H . 20045 1 19 . 1 1 8 8 ALA HA H 1 3.97 . . 1 . . . . 8 ALA HA . 20045 1 20 . 1 1 8 8 ALA HB1 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 21 . 1 1 8 8 ALA HB2 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 22 . 1 1 8 8 ALA HB3 H 1 1.44 . . 1 . . . . 8 ALA MB . 20045 1 23 . 1 1 9 9 THR H H 1 8.25 . . 1 . . . . 9 THR H . 20045 1 24 . 1 1 9 9 THR HA H 1 3.81 . . 1 . . . . 9 THR HA . 20045 1 25 . 1 1 9 9 THR HB H 1 4.2 . . 1 . . . . 9 THR HB . 20045 1 26 . 1 1 9 9 THR HG21 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 27 . 1 1 9 9 THR HG22 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 28 . 1 1 9 9 THR HG23 H 1 1.23 . . 1 . . . . 9 THR MG . 20045 1 29 . 1 1 10 10 GLN H H 1 7.83 . . 1 . . . . 10 GLN H . 20045 1 30 . 1 1 10 10 GLN HA H 1 4.01 . . 1 . . . . 10 GLN HA . 20045 1 31 . 1 1 10 10 GLN HB2 H 1 2.13 . . 1 . . . . 10 GLN HB2 . 20045 1 32 . 1 1 10 10 GLN HB3 H 1 2.22 . . 1 . . . . 10 GLN HB3 . 20045 1 33 . 1 1 10 10 GLN HE21 H 1 7.46 . . 1 . . . . 10 GLN HE21 . 20045 1 34 . 1 1 10 10 GLN HE22 H 1 6.78 . . 1 . . . . 10 GLN HE22 . 20045 1 35 . 1 1 10 10 GLN HG2 H 1 2.35 . . 1 . . . . 10 GLN HG2 . 20045 1 36 . 1 1 10 10 GLN HG3 H 1 2.5 . . 1 . . . . 10 GLN HG3 . 20045 1 37 . 1 1 11 11 ARG H H 1 8.06 . . 1 . . . . 11 ARG H . 20045 1 38 . 1 1 11 11 ARG HA H 1 4.12 . . 1 . . . . 11 ARG HA . 20045 1 39 . 1 1 11 11 ARG HB2 H 1 1.9 . . 1 . . . . 11 ARG HB2 . 20045 1 40 . 1 1 11 11 ARG HB3 H 1 1.98 . . 1 . . . . 11 ARG HB3 . 20045 1 41 . 1 1 11 11 ARG HD2 H 1 3.16 . . 1 . . . . 11 ARG HD2 . 20045 1 42 . 1 1 11 11 ARG HD3 H 1 3.23 . . 1 . . . . 11 ARG HD3 . 20045 1 43 . 1 1 11 11 ARG HG2 H 1 1.71 . . 1 . . . . 11 ARG HG2 . 20045 1 44 . 1 1 11 11 ARG HG3 H 1 1.85 . . 1 . . . . 11 ARG HG3 . 20045 1 45 . 1 1 12 12 LEU H H 1 8.15 . . 1 . . . . 12 LEU H . 20045 1 46 . 1 1 12 12 LEU HA H 1 4.13 . . 1 . . . . 12 LEU HA . 20045 1 47 . 1 1 12 12 LEU HB2 H 1 1.83 . . 1 . . . . 12 LEU HB2 . 20045 1 48 . 1 1 12 12 LEU HB3 H 1 1.83 . . 1 . . . . 12 LEU HB3 . 20045 1 49 . 1 1 12 12 LEU HD11 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 50 . 1 1 12 12 LEU HD12 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 51 . 1 1 12 12 LEU HD13 H 1 0.93 . . 1 . . . . 12 LEU MD1 . 20045 1 52 . 1 1 12 12 LEU HD21 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 53 . 1 1 12 12 LEU HD22 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 54 . 1 1 12 12 LEU HD23 H 1 0.93 . . 1 . . . . 12 LEU MD2 . 20045 1 55 . 1 1 12 12 LEU HG H 1 1.71 . . 1 . . . . 12 LEU HG . 20045 1 56 . 1 1 13 13 ALA H H 1 8.44 . . 1 . . . . 13 ALA H . 20045 1 57 . 1 1 13 13 ALA HA H 1 3.94 . . 1 . . . . 13 ALA HA . 20045 1 58 . 1 1 13 13 ALA HB1 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 59 . 1 1 13 13 ALA HB2 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 60 . 1 1 13 13 ALA HB3 H 1 1.48 . . 1 . . . . 13 ALA MB . 20045 1 61 . 1 1 14 14 ASN H H 1 8.11 . . 1 . . . . 14 ASN H . 20045 1 62 . 1 1 14 14 ASN HA H 1 4.41 . . 1 . . . . 14 ASN HA . 20045 1 63 . 1 1 14 14 ASN HB2 H 1 2.8 . . 1 . . . . 14 ASN HB2 . 20045 1 64 . 1 1 14 14 ASN HB3 H 1 2.87 . . 1 . . . . 14 ASN HB3 . 20045 1 65 . 1 1 14 14 ASN HD21 H 1 7.7 . . 1 . . . . 14 ASN HD21 . 20045 1 66 . 1 1 14 14 ASN HD22 H 1 6.93 . . 1 . . . . 14 ASN HD22 . 20045 1 67 . 1 1 15 15 PHE H H 1 7.93 . . 1 . . . . 15 PHE H . 20045 1 68 . 1 1 15 15 PHE HA H 1 4.4 . . 1 . . . . 15 PHE HA . 20045 1 69 . 1 1 15 15 PHE HB2 H 1 3.26 . . 1 . . . . 15 PHE HB2 . 20045 1 70 . 1 1 15 15 PHE HB3 H 1 3.32 . . 1 . . . . 15 PHE HB3 . 20045 1 71 . 1 1 15 15 PHE HD1 H 1 7.21 . . 1 . . . . 15 PHE HD1 . 20045 1 72 . 1 1 15 15 PHE HD2 H 1 7.21 . . 1 . . . . 15 PHE HD2 . 20045 1 73 . 1 1 15 15 PHE HE1 H 1 7.24 . . 1 . . . . 15 PHE HE1 . 20045 1 74 . 1 1 15 15 PHE HE2 H 1 7.24 . . 1 . . . . 15 PHE HE2 . 20045 1 75 . 1 1 16 16 LEU H H 1 8.14 . . 1 . . . . 16 LEU H . 20045 1 76 . 1 1 16 16 LEU HA H 1 3.92 . . 1 . . . . 16 LEU HA . 20045 1 77 . 1 1 16 16 LEU HB2 H 1 1.89 . . 1 . . . . 16 LEU HB2 . 20045 1 78 . 1 1 16 16 LEU HB3 H 1 1.97 . . 1 . . . . 16 LEU HB3 . 20045 1 79 . 1 1 16 16 LEU HD11 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 80 . 1 1 16 16 LEU HD12 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 81 . 1 1 16 16 LEU HD13 H 1 0.88 . . 1 . . . . 16 LEU MD1 . 20045 1 82 . 1 1 16 16 LEU HD21 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 83 . 1 1 16 16 LEU HD22 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 84 . 1 1 16 16 LEU HD23 H 1 0.88 . . 1 . . . . 16 LEU MD2 . 20045 1 85 . 1 1 16 16 LEU HG H 1 1.47 . . 1 . . . . 16 LEU HG . 20045 1 86 . 1 1 17 17 VAL H H 1 7.85 . . 1 . . . . 17 VAL H . 20045 1 87 . 1 1 17 17 VAL HA H 1 3.84 . . 1 . . . . 17 VAL HA . 20045 1 88 . 1 1 17 17 VAL HB H 1 2.03 . . 1 . . . . 17 VAL HB . 20045 1 89 . 1 1 17 17 VAL HG11 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 90 . 1 1 17 17 VAL HG12 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 91 . 1 1 17 17 VAL HG13 H 1 0.73 . . 1 . . . . 17 VAL MG1 . 20045 1 92 . 1 1 17 17 VAL HG21 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 93 . 1 1 17 17 VAL HG22 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 94 . 1 1 17 17 VAL HG23 H 1 0.91 . . 1 . . . . 17 VAL MG2 . 20045 1 95 . 1 1 18 18 HIS H H 1 7.79 . . 1 . . . . 18 HIS H . 20045 1 96 . 1 1 18 18 HIS HA H 1 4.54 . . 1 . . . . 18 HIS HA . 20045 1 97 . 1 1 18 18 HIS HB2 H 1 3.06 . . 1 . . . . 18 HIS HB2 . 20045 1 98 . 1 1 18 18 HIS HB3 H 1 3.19 . . 1 . . . . 18 HIS HB3 . 20045 1 99 . 1 1 18 18 HIS HD1 H 1 7.07 . . 1 . . . . 18 HIS HD1 . 20045 1 100 . 1 1 18 18 HIS HD2 H 1 7.07 . . 1 . . . . 18 HIS HD2 . 20045 1 101 . 1 1 19 19 SER H H 1 7.86 . . 1 . . . . 19 SER H . 20045 1 102 . 1 1 19 19 SER HA H 1 4.18 . . 1 . . . . 19 SER HA . 20045 1 103 . 1 1 19 19 SER HB2 H 1 3.67 . . 1 . . . . 19 SER HB2 . 20045 1 104 . 1 1 19 19 SER HB3 H 1 3.67 . . 1 . . . . 19 SER HB3 . 20045 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20045 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the least restraint violations' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'fewest violations' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20045 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'molecular dynamics' . . . 20045 1 'simulated annealing' . . . 20045 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20045 1 stop_ save_