data_20095 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20095 _Entry.Title ; Effects of Peptoid Residue Substitutions on Structural Flexibility and Bacterial-Cell Selectivity of Piscidin 1 ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-08-18 _Entry.Accession_date 2009-08-18 _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 Jin-Kyoung Kim . . . 20095 2 Sung-Ah Lee . . . 20095 3 Jee-Young Lee . . . 20095 4 Yangmee Kim . . . 20095 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' . 20095 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 20095 'cell selectivity' . 20095 peptoid . 20095 'Piscidin 1' . 20095 structure . 20095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 20095 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 . . 2011-03-17 2009-08-18 update BMRB 'PDBj annotated the coordinate file' 20095 1 . . 2010-10-27 2009-08-18 original author 'original release' 20095 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20094 'trans Pis-1[NkG]' 20095 BMRB 20098 Pis-1[PG] 20095 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20095 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20603100 _Citation.Full_citation . _Citation.Title 'Structural flexibility and the positive charges are the key factors in bacterial cell selectivity and membrane penetration of peptoid-substituted analog of Piscidin 1.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1798 _Citation.Journal_issue 10 _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 1913 _Citation.Page_last 1925 _Citation.Year 2010 _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 Jin-Kyoung Kim . . . 20095 1 2 Sung-Ah Lee . . . 20095 1 3 Soyoung Shin . . . 20095 1 4 Jee-Young Lee . . . 20095 1 5 Ki-Woong Jeong . . . 20095 1 6 'Yong Hae' Nan . . . 20095 1 7 'Yong Sun' Park . . . 20095 1 8 'Song Yub' Shin . . . 20095 1 9 Yangmee Kim . . . 20095 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20095 _Assembly.ID 1 _Assembly.Name 'cis Pis-1[NkG]' _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 'cis Pis-1[NkG]' 1 $cis_Pis-1_NkG A . yes native yes no . . . 20095 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis_Pis-1_NkG _Entity.Sf_category entity _Entity.Sf_framecode cis_Pis-1_NkG _Entity.Entry_ID 20095 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cis Pis-1[NkG]' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FFHHIFRXIVHVGKTIHRLV TG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no BMRB 20094 . trans_Pis-1[NkG] . . . . . 100.00 22 100.00 100.00 8.33e-04 . . . . 20095 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 . PHE . 20095 1 2 . PHE . 20095 1 3 . HIS . 20095 1 4 . HIS . 20095 1 5 . ILE . 20095 1 6 . PHE . 20095 1 7 . ARG . 20095 1 8 . X . 20095 1 9 . ILE . 20095 1 10 . VAL . 20095 1 11 . HIS . 20095 1 12 . VAL . 20095 1 13 . GLY . 20095 1 14 . LYS . 20095 1 15 . THR . 20095 1 16 . ILE . 20095 1 17 . HIS . 20095 1 18 . ARG . 20095 1 19 . LEU . 20095 1 20 . VAL . 20095 1 21 . THR . 20095 1 22 . GLY . 20095 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 . PHE 1 1 20095 1 . PHE 2 2 20095 1 . HIS 3 3 20095 1 . HIS 4 4 20095 1 . ILE 5 5 20095 1 . PHE 6 6 20095 1 . ARG 7 7 20095 1 . X 8 8 20095 1 . ILE 9 9 20095 1 . VAL 10 10 20095 1 . HIS 11 11 20095 1 . VAL 12 12 20095 1 . GLY 13 13 20095 1 . LYS 14 14 20095 1 . THR 15 15 20095 1 . ILE 16 16 20095 1 . HIS 17 17 20095 1 . ARG 18 18 20095 1 . LEU 19 19 20095 1 . VAL 20 20 20095 1 . THR 21 21 20095 1 . GLY 22 22 20095 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 20095 _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 $cis_Pis-1_NkG . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20095 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 20095 _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 $cis_Pis-1_NkG . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20095 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20095 _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 'cis Pis-1[NkG]' 'natural abundance' . . 1 $cis_Pis-1_NkG . . . 1 2 mM . . . . 20095 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20095 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20095 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 20095 _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 4.1 . pH 20095 1 temperature 313 . K 20095 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 20095 _Software.ID 1 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 20095 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20095 1 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 20095 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20095 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 20095 _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 DMX . 600 . . . 20095 1 2 spectrometer_2 Bruker Avance . 400 . . . 20095 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 20095 _Experiment_list.ID 1 _Experiment_list.Details . 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 . . . . . . . . . . . . . . . . . . . . . 20095 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20095 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 20095 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 20095 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 20095 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 20095 _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' . . . 20095 1 2 '2D 1H-1H TOCSY' . . . 20095 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 1 1 PHE HB2 H 1 3.162 0.001 . 2 . . . . 1 F HB# . 20095 1 2 . 1 1 1 1 PHE HB3 H 1 3.162 0.001 . 2 . . . . 1 F HB# . 20095 1 3 . 1 1 1 1 PHE HD1 H 1 6.924 0.003 . 3 . . . . 1 F HD# . 20095 1 4 . 1 1 1 1 PHE HD2 H 1 6.924 0.003 . 3 . . . . 1 F HD# . 20095 1 5 . 1 1 2 2 PHE H H 1 8.501 0.004 . 1 . . . . 2 F HN . 20095 1 6 . 1 1 2 2 PHE HA H 1 4.34 0.001 . 1 . . . . 2 F HA . 20095 1 7 . 1 1 2 2 PHE HB2 H 1 3.122 0.001 . 1 . . . . 2 F HB1 . 20095 1 8 . 1 1 2 2 PHE HB3 H 1 2.824 0.005 . 1 . . . . 2 F HB2 . 20095 1 9 . 1 1 2 2 PHE HD1 H 1 7.137 0.001 . 3 . . . . 2 F HD# . 20095 1 10 . 1 1 2 2 PHE HD2 H 1 7.137 0.001 . 3 . . . . 2 F HD# . 20095 1 11 . 1 1 3 3 HIS H H 1 8.488 0.002 . 1 . . . . 3 H HN . 20095 1 12 . 1 1 3 3 HIS HA H 1 4.501 0.002 . 1 . . . . 3 H HA . 20095 1 13 . 1 1 3 3 HIS HB2 H 1 3.147 0.004 . 1 . . . . 3 H HB1 . 20095 1 14 . 1 1 3 3 HIS HB3 H 1 3.042 0.003 . 1 . . . . 3 H HB2 . 20095 1 15 . 1 1 3 3 HIS HD2 H 1 7.075 0.001 . 1 . . . . 3 H HD# . 20095 1 16 . 1 1 4 4 HIS H H 1 8.154 0.004 . 1 . . . . 4 H HN . 20095 1 17 . 1 1 4 4 HIS HA H 1 4.601 0.009 . 1 . . . . 4 H HA . 20095 1 18 . 1 1 4 4 HIS HB2 H 1 3.12 0.004 . 1 . . . . 4 H HB1 . 20095 1 19 . 1 1 4 4 HIS HB3 H 1 2.995 0.003 . 1 . . . . 4 H HB2 . 20095 1 20 . 1 1 4 4 HIS HD2 H 1 7.237 0.005 . 1 . . . . 4 H HD# . 20095 1 21 . 1 1 5 5 ILE H H 1 8.055 0.003 . 1 . . . . 5 I HN . 20095 1 22 . 1 1 5 5 ILE HA H 1 4.075 0.003 . 1 . . . . 5 I HA . 20095 1 23 . 1 1 5 5 ILE HB H 1 1.723 0.005 . 1 . . . . 5 I HB . 20095 1 24 . 1 1 5 5 ILE HD11 H 1 0.698 0.005 . 1 . . . . 5 I HD11 . 20095 1 25 . 1 1 5 5 ILE HD12 H 1 0.698 0.005 . 1 . . . . 5 I HD12 . 20095 1 26 . 1 1 5 5 ILE HD13 H 1 0.698 0.005 . 1 . . . . 5 I HD13 . 20095 1 27 . 1 1 5 5 ILE HG12 H 1 1.066 0.005 . 1 . . . . 5 I HG11 . 20095 1 28 . 1 1 5 5 ILE HG13 H 1 1.279 0.004 . 1 . . . . 5 I HG12 . 20095 1 29 . 1 1 5 5 ILE HG21 H 1 0.745 0.005 . 1 . . . . 5 I HG2# . 20095 1 30 . 1 1 5 5 ILE HG22 H 1 0.745 0.005 . 1 . . . . 5 I HG2# . 20095 1 31 . 1 1 5 5 ILE HG23 H 1 0.745 0.005 . 1 . . . . 5 I HG2# . 20095 1 32 . 1 1 6 6 PHE H H 1 8.21 0.003 . 1 . . . . 6 F HN . 20095 1 33 . 1 1 6 6 PHE HB2 H 1 3.146 0.003 . 1 . . . . 6 F HB1 . 20095 1 34 . 1 1 6 6 PHE HB3 H 1 2.992 0.002 . 1 . . . . 6 F HB2 . 20095 1 35 . 1 1 6 6 PHE HD1 H 1 7.278 0.001 . 3 . . . . 6 F HD# . 20095 1 36 . 1 1 6 6 PHE HD2 H 1 7.278 0.001 . 3 . . . . 6 F HD# . 20095 1 37 . 1 1 7 7 ARG H H 1 8.112 0.005 . 1 . . . . 7 R HN . 20095 1 38 . 1 1 7 7 ARG HA H 1 4.718 0.003 . 1 . . . . 7 R HA . 20095 1 39 . 1 1 7 7 ARG HB2 H 1 1.786 0.013 . 2 . . . . 7 R HB# . 20095 1 40 . 1 1 7 7 ARG HB3 H 1 1.786 0.013 . 2 . . . . 7 R HB# . 20095 1 41 . 1 1 7 7 ARG HD2 H 1 3.158 0.004 . 2 . . . . 7 R HD# . 20095 1 42 . 1 1 7 7 ARG HD3 H 1 3.158 0.004 . 2 . . . . 7 R HD# . 20095 1 43 . 1 1 7 7 ARG HE H 1 7.31 0.002 . 1 . . . . 7 R HE . 20095 1 44 . 1 1 7 7 ARG HG2 H 1 1.6 0.008 . 2 . . . . 7 R HG# . 20095 1 45 . 1 1 7 7 ARG HG3 H 1 1.6 0.008 . 2 . . . . 7 R HG# . 20095 1 46 . 1 1 8 8 X HA1 H 1 4.294 0.004 . 2 . . . . 8 k HA# . 20095 1 47 . 1 1 8 8 X HA2 H 1 4.294 0.004 . 2 . . . . 8 k HA# . 20095 1 48 . 1 1 8 8 X HB2 H 1 3.603 0.008 . 1 . . . . 8 k HB1 . 20095 1 49 . 1 1 8 8 X HB3 H 1 3.077 0.007 . 1 . . . . 8 k HB2 . 20095 1 50 . 1 1 8 8 X HD2 H 1 1.678 0.001 . 2 . . . . 8 k HD# . 20095 1 51 . 1 1 8 8 X HD3 H 1 1.678 0.001 . 2 . . . . 8 k HD# . 20095 1 52 . 1 1 8 8 X HE2 H 1 2.971 0.006 . 2 . . . . 8 k HE# . 20095 1 53 . 1 1 8 8 X HE3 H 1 2.971 0.006 . 2 . . . . 8 k HE# . 20095 1 54 . 1 1 8 8 X HG2 H 1 1.574 0.006 . 2 . . . . 8 k HG# . 20095 1 55 . 1 1 8 8 X HG3 H 1 1.574 0.006 . 2 . . . . 8 k HG# . 20095 1 56 . 1 1 9 9 ILE H H 1 8.536 0.003 . 1 . . . . 9 I HN . 20095 1 57 . 1 1 9 9 ILE HA H 1 4.169 0.004 . 1 . . . . 9 I HA . 20095 1 58 . 1 1 9 9 ILE HB H 1 1.849 0.005 . 1 . . . . 9 I HB . 20095 1 59 . 1 1 9 9 ILE HD11 H 1 0.831 0.004 . 1 . . . . 9 I HD11 . 20095 1 60 . 1 1 9 9 ILE HD12 H 1 0.831 0.004 . 1 . . . . 9 I HD12 . 20095 1 61 . 1 1 9 9 ILE HD13 H 1 0.831 0.004 . 1 . . . . 9 I HD13 . 20095 1 62 . 1 1 9 9 ILE HG12 H 1 1.488 0.003 . 1 . . . . 9 I HG11 . 20095 1 63 . 1 1 10 10 VAL H H 1 7.988 0.002 . 1 . . . . 10 V HN . 20095 1 64 . 1 1 10 10 VAL HA H 1 4.071 0.002 . 1 . . . . 10 V HA . 20095 1 65 . 1 1 10 10 VAL HB H 1 1.982 0.006 . 1 . . . . 10 V HB . 20095 1 66 . 1 1 10 10 VAL HG11 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 67 . 1 1 10 10 VAL HG12 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 68 . 1 1 10 10 VAL HG13 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 69 . 1 1 10 10 VAL HG21 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 70 . 1 1 10 10 VAL HG22 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 71 . 1 1 10 10 VAL HG23 H 1 0.831 0.003 . 2 . . . . 10 V HG# . 20095 1 72 . 1 1 11 11 HIS H H 1 8.582 0.006 . 1 . . . . 11 H HN . 20095 1 73 . 1 1 11 11 HIS HA H 1 4.782 0.004 . 1 . . . . 11 H HA . 20095 1 74 . 1 1 11 11 HIS HB2 H 1 3.306 0.007 . 1 . . . . 11 H HB1 . 20095 1 75 . 1 1 11 11 HIS HB3 H 1 3.271 0.012 . 1 . . . . 11 H HB2 . 20095 1 76 . 1 1 11 11 HIS HD2 H 1 7.314 0.001 . 1 . . . . 11 H HD# . 20095 1 77 . 1 1 12 12 VAL H H 1 8.421 0.002 . 1 . . . . 12 V HN . 20095 1 78 . 1 1 12 12 VAL HA H 1 3.903 0.005 . 1 . . . . 12 V HA . 20095 1 79 . 1 1 12 12 VAL HB H 1 2.167 0.006 . 1 . . . . 12 V HB . 20095 1 80 . 1 1 12 12 VAL HG11 H 1 0.965 0.003 . 2 . . . . 12 V HG1# . 20095 1 81 . 1 1 12 12 VAL HG12 H 1 0.965 0.003 . 2 . . . . 12 V HG1# . 20095 1 82 . 1 1 12 12 VAL HG13 H 1 0.965 0.003 . 2 . . . . 12 V HG1# . 20095 1 83 . 1 1 12 12 VAL HG21 H 1 0.931 0.001 . 2 . . . . 12 V HG2# . 20095 1 84 . 1 1 12 12 VAL HG22 H 1 0.931 0.001 . 2 . . . . 12 V HG2# . 20095 1 85 . 1 1 12 12 VAL HG23 H 1 0.931 0.001 . 2 . . . . 12 V HG2# . 20095 1 86 . 1 1 13 13 GLY H H 1 8.805 0.003 . 1 . . . . 13 G HN . 20095 1 87 . 1 1 13 13 GLY HA2 H 1 3.972 0.011 . 1 . . . . 13 G HA1 . 20095 1 88 . 1 1 13 13 GLY HA3 H 1 3.76 0.01 . 1 . . . . 13 G HA2 . 20095 1 89 . 1 1 14 14 LYS H H 1 8.269 0.003 . 1 . . . . 14 K HN . 20095 1 90 . 1 1 14 14 LYS HA H 1 4.147 0.008 . 1 . . . . 14 K HA . 20095 1 91 . 1 1 14 14 LYS HB2 H 1 1.866 0.009 . 1 . . . . 14 K HB1 . 20095 1 92 . 1 1 14 14 LYS HB3 H 1 1.648 0.003 . 1 . . . . 14 K HB2 . 20095 1 93 . 1 1 14 14 LYS HD2 H 1 1.528 0.005 . 2 . . . . 14 K HD# . 20095 1 94 . 1 1 14 14 LYS HD3 H 1 1.528 0.005 . 2 . . . . 14 K HD# . 20095 1 95 . 1 1 14 14 LYS HE2 H 1 2.939 0.004 . 2 . . . . 14 K HE# . 20095 1 96 . 1 1 14 14 LYS HE3 H 1 2.939 0.004 . 2 . . . . 14 K HE# . 20095 1 97 . 1 1 14 14 LYS HG2 H 1 1.444 0.008 . 2 . . . . 14 K HG# . 20095 1 98 . 1 1 14 14 LYS HG3 H 1 1.444 0.008 . 2 . . . . 14 K HG# . 20095 1 99 . 1 1 14 14 LYS HZ1 H 1 7.252 0.001 . 1 . . . . 14 K HZ# . 20095 1 100 . 1 1 14 14 LYS HZ2 H 1 7.252 0.001 . 1 . . . . 14 K HZ# . 20095 1 101 . 1 1 14 14 LYS HZ3 H 1 7.252 0.001 . 1 . . . . 14 K HZ# . 20095 1 102 . 1 1 15 15 THR H H 1 7.987 0.001 . 1 . . . . 15 T HN . 20095 1 103 . 1 1 15 15 THR HA H 1 4.278 0.007 . 1 . . . . 15 T HA . 20095 1 104 . 1 1 15 15 THR HB H 1 4.033 0.008 . 1 . . . . 15 T HB . 20095 1 105 . 1 1 15 15 THR HG21 H 1 1.211 0.001 . 1 . . . . 15 T HG# . 20095 1 106 . 1 1 15 15 THR HG22 H 1 1.211 0.001 . 1 . . . . 15 T HG# . 20095 1 107 . 1 1 15 15 THR HG23 H 1 1.211 0.001 . 1 . . . . 15 T HG# . 20095 1 108 . 1 1 16 16 ILE H H 1 8.266 0.001 . 1 . . . . 16 I HN . 20095 1 109 . 1 1 16 16 ILE HA H 1 3.775 0.006 . 1 . . . . 16 I HA . 20095 1 110 . 1 1 16 16 ILE HB H 1 1.939 0.006 . 1 . . . . 16 I HB . 20095 1 111 . 1 1 16 16 ILE HD11 H 1 0.823 0.003 . 1 . . . . 16 I HD11 . 20095 1 112 . 1 1 16 16 ILE HD12 H 1 0.823 0.003 . 1 . . . . 16 I HD12 . 20095 1 113 . 1 1 16 16 ILE HD13 H 1 0.823 0.003 . 1 . . . . 16 I HD13 . 20095 1 114 . 1 1 16 16 ILE HG21 H 1 0.881 0.001 . 1 . . . . 16 I HG2# . 20095 1 115 . 1 1 16 16 ILE HG22 H 1 0.881 0.001 . 1 . . . . 16 I HG2# . 20095 1 116 . 1 1 16 16 ILE HG23 H 1 0.881 0.001 . 1 . . . . 16 I HG2# . 20095 1 117 . 1 1 17 17 HIS H H 1 8.34 0.002 . 1 . . . . 17 H HN . 20095 1 118 . 1 1 17 17 HIS HA H 1 4.292 0.002 . 1 . . . . 17 H HA . 20095 1 119 . 1 1 17 17 HIS HB2 H 1 3.342 0.02 . 1 . . . . 17 H HB1 . 20095 1 120 . 1 1 17 17 HIS HB3 H 1 3.286 0.003 . 1 . . . . 17 H HB2 . 20095 1 121 . 1 1 17 17 HIS HD2 H 1 7.255 0.007 . 1 . . . . 17 H HD# . 20095 1 122 . 1 1 18 18 ARG H H 1 7.991 0.002 . 1 . . . . 18 R HN . 20095 1 123 . 1 1 18 18 ARG HA H 1 4.154 0.002 . 1 . . . . 18 R HA . 20095 1 124 . 1 1 18 18 ARG HB2 H 1 1.944 0.004 . 2 . . . . 18 R HB# . 20095 1 125 . 1 1 18 18 ARG HB3 H 1 1.944 0.004 . 2 . . . . 18 R HB# . 20095 1 126 . 1 1 18 18 ARG HD2 H 1 3.225 0.003 . 2 . . . . 18 R HD# . 20095 1 127 . 1 1 18 18 ARG HD3 H 1 3.225 0.003 . 2 . . . . 18 R HD# . 20095 1 128 . 1 1 18 18 ARG HE H 1 7.415 0.001 . 1 . . . . 18 R HE . 20095 1 129 . 1 1 18 18 ARG HG2 H 1 1.718 0.009 . 1 . . . . 18 R HG1 . 20095 1 130 . 1 1 18 18 ARG HG3 H 1 1.671 0.004 . 1 . . . . 18 R HG2 . 20095 1 131 . 1 1 19 19 LEU H H 1 7.898 0.006 . 1 . . . . 19 L HN . 20095 1 132 . 1 1 19 19 LEU HA H 1 4.167 0.015 . 1 . . . . 19 L HA . 20095 1 133 . 1 1 19 19 LEU HB2 H 1 1.861 0.008 . 2 . . . . 19 L HB# . 20095 1 134 . 1 1 19 19 LEU HB3 H 1 1.861 0.008 . 2 . . . . 19 L HB# . 20095 1 135 . 1 1 19 19 LEU HD11 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 136 . 1 1 19 19 LEU HD12 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 137 . 1 1 19 19 LEU HD13 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 138 . 1 1 19 19 LEU HD21 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 139 . 1 1 19 19 LEU HD22 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 140 . 1 1 19 19 LEU HD23 H 1 0.888 0.002 . 2 . . . . 19 L HD# . 20095 1 141 . 1 1 19 19 LEU HG H 1 1.581 0.003 . 1 . . . . 19 L HG . 20095 1 142 . 1 1 20 20 VAL H H 1 7.648 0.002 . 1 . . . . 20 V HN . 20095 1 143 . 1 1 20 20 VAL HA H 1 4.111 0.006 . 1 . . . . 20 V HA . 20095 1 144 . 1 1 20 20 VAL HB H 1 2.199 0.01 . 1 . . . . 20 V HB . 20095 1 145 . 1 1 20 20 VAL HG11 H 1 0.975 0.002 . 2 . . . . 20 V HG1# . 20095 1 146 . 1 1 20 20 VAL HG12 H 1 0.975 0.002 . 2 . . . . 20 V HG1# . 20095 1 147 . 1 1 20 20 VAL HG13 H 1 0.975 0.002 . 2 . . . . 20 V HG1# . 20095 1 148 . 1 1 20 20 VAL HG21 H 1 0.941 0.004 . 2 . . . . 20 V HG2# . 20095 1 149 . 1 1 20 20 VAL HG22 H 1 0.941 0.004 . 2 . . . . 20 V HG2# . 20095 1 150 . 1 1 20 20 VAL HG23 H 1 0.941 0.004 . 2 . . . . 20 V HG2# . 20095 1 151 . 1 1 21 21 THR H H 1 7.836 0.003 . 1 . . . . 21 T HN . 20095 1 152 . 1 1 21 21 THR HA H 1 4.318 0.005 . 1 . . . . 21 T HA . 20095 1 153 . 1 1 21 21 THR HB H 1 4.215 0.005 . 1 . . . . 21 T HB . 20095 1 154 . 1 1 21 21 THR HG21 H 1 1.132 0.001 . 1 . . . . 21 T HG# . 20095 1 155 . 1 1 21 21 THR HG22 H 1 1.132 0.001 . 1 . . . . 21 T HG# . 20095 1 156 . 1 1 21 21 THR HG23 H 1 1.132 0.001 . 1 . . . . 21 T HG# . 20095 1 157 . 1 1 22 22 GLY H H 1 7.954 0.002 . 1 . . . . 22 G HN . 20095 1 158 . 1 1 22 22 GLY HA2 H 1 3.916 0.001 . 1 . . . . 22 G HA1 . 20095 1 159 . 1 1 22 22 GLY HA3 H 1 3.736 0.001 . 1 . . . . 22 G HA2 . 20095 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 20095 _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 lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'minimized average structure' _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 20095 _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 'distance geometry' . . . 20095 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 . 20095 1 stop_ save_