data_20054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20054 _Entry.Title ; Tetramer of KIA7W peptide ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-11-17 _Entry.Accession_date 2008-11-17 _Entry.Last_release_date 2010-09-02 _Entry.Original_release_date 2010-09-02 _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 Jorge Lopez-Alonso . P. . 20054 2 Miguel Pardo-Cea . A. . 20054 3 Jaime 'Lopez de la Osa' . . . 20054 4 Avijit Chakrabartty . . . 20054 5 Carlos Gonzalez . . . 20054 6 Douglas Laurents . V. . 20054 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 1 'not applicable' 'not applicable' . 20054 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Instituto de Quimica-Fisica Rocasolano, CSIC' . 20054 2 . 'Center for High-Throughput Structural Biology' . 20054 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 20054 oligomer . 20054 peptide . 20054 prebiotic . 20054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 20054 '1H chemical shifts' 154 20054 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 1 . . 2010-09-02 2008-11-17 original author . 20054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15391 'KIA7 peptide tetramer' 20054 BMRB 15392 'KIA7F peptide tetramer' 20054 BMRB 16023 'KIA7H tetramer' 20054 BMRB 20055 'KIA7H tetramer' 20054 PDB 2jo4 . 20054 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20054 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20232309 _Citation.Full_citation . _Citation.Title 'Putative one-pot prebiotic polypeptides with ribonucleolytic activity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Eur. J.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 18 _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 5314 _Citation.Page_last 5323 _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 Jorge Lopez-Alonso . P. . 20054 1 2 Miguel Pardo-Cea . A. . 20054 1 3 Irene Gomez-Pinto . . . 20054 1 4 Irene Fernandez . . . 20054 1 5 Avijit Chakrabartty . . . 20054 1 6 Enrique Pedroso . . . 20054 1 7 Carlos Gonzalez . . . 20054 1 8 Douglas Laurents . V. . 20054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20054 _Assembly.ID 1 _Assembly.Name 'KIA7W tetramer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'KIA7W peptide, chain 1' 1 $KIA7W A . yes native no no . . . 20054 1 2 'KIA7W peptide, chain 2' 1 $KIA7W B . yes native no no . . . 20054 1 3 'KIA7W peptide, chain 3' 1 $KIA7W C . yes native no no . . . 20054 1 4 'KIA7W peptide, chain 4' 1 $KIA7W D . yes native no no . . . 20054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KIA7W _Entity.Sf_category entity _Entity.Sf_framecode KIA7W _Entity.Entry_ID 20054 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KIA7W _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 ; XAKAAAAAIKAIAAIIKAGG WX ; _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 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 . 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 0 ACE . 20054 1 2 1 ALA . 20054 1 3 2 LYS . 20054 1 4 3 ALA . 20054 1 5 4 ALA . 20054 1 6 5 ALA . 20054 1 7 6 ALA . 20054 1 8 7 ALA . 20054 1 9 8 ILE . 20054 1 10 9 LYS . 20054 1 11 10 ALA . 20054 1 12 11 ILE . 20054 1 13 12 ALA . 20054 1 14 13 ALA . 20054 1 15 14 ILE . 20054 1 16 15 ILE . 20054 1 17 16 LYS . 20054 1 18 17 ALA . 20054 1 19 18 GLY . 20054 1 20 19 GLY . 20054 1 21 20 TRP . 20054 1 22 21 NH2 . 20054 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 . ACE 1 1 20054 1 . ALA 2 2 20054 1 . LYS 3 3 20054 1 . ALA 4 4 20054 1 . ALA 5 5 20054 1 . ALA 6 6 20054 1 . ALA 7 7 20054 1 . ALA 8 8 20054 1 . ILE 9 9 20054 1 . LYS 10 10 20054 1 . ALA 11 11 20054 1 . ILE 12 12 20054 1 . ALA 13 13 20054 1 . ALA 14 14 20054 1 . ILE 15 15 20054 1 . ILE 16 16 20054 1 . LYS 17 17 20054 1 . ALA 18 18 20054 1 . GLY 19 19 20054 1 . GLY 20 20 20054 1 . TRP 21 21 20054 1 . NH2 22 22 20054 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 20054 _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 $KIA7W . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20054 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 20054 _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 $KIA7W . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20054 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 20054 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 20054 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 20054 ACE CC=O SMILES_CANONICAL CACTVS 3.341 20054 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20054 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 20054 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 20054 ACE O=CC SMILES ACDLabs 10.04 20054 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 20054 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20054 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 20054 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 20054 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 20054 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 20054 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 20054 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 20054 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 20054 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 20054 ACE 2 . SING C CH3 no N 2 . 20054 ACE 3 . SING C H no N 3 . 20054 ACE 4 . SING CH3 H1 no N 4 . 20054 ACE 5 . SING CH3 H2 no N 5 . 20054 ACE 6 . SING CH3 H3 no N 6 . 20054 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20054 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 20054 NH2 N SMILES ACDLabs 10.04 20054 NH2 [NH2] SMILES CACTVS 3.341 20054 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20054 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20054 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20054 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20054 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 20054 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20054 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 20054 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20054 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20054 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 20054 NH2 2 . SING N HN2 no N 2 . 20054 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O _Sample.Sf_category sample _Sample.Sf_framecode H2O _Sample.Entry_ID 20054 _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 KIA7W 'natural abundance' . . 1 $KIA7W . . 3.04 . . mM . . . . 20054 1 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 20054 1 3 'sodium acetate' 'natural abundance' . . . . . . 5 . . mM . . . . 20054 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20054 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20054 1 stop_ save_ save_D2O _Sample.Sf_category sample _Sample.Sf_framecode D2O _Sample.Entry_ID 20054 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 KIA7W 'natural abundance' . . 1 $KIA7W . . 3.9 . . mM . . . . 20054 2 2 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 20054 2 3 'sodium acetate' [U-2H] . . . . . . 10 . . mM . . . . 20054 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 20054 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_H2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_H2O _Sample_condition_list.Entry_ID 20054 _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 5.20 . pH 20054 1 pressure 1 . atm 20054 1 temperature 288 . K 20054 1 stop_ save_ save_sample_conditions_D2O _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_D2O _Sample_condition_list.Entry_ID 20054 _Sample_condition_list.ID 2 _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* 4.90 . pH 20054 2 pressure 1 . atm 20054 2 temperature 298 . K 20054 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20054 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20054 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20054 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20054 _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 . . 20054 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20054 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 20054 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 20054 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20054 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 20054 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 20054 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20054 4 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 20054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 20054 _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 . 800 . . . 20054 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 20054 _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-13C HSQC' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20054 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20054 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H2O isotropic . . 1 $sample_conditions_H2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20054 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $D2O isotropic . . 2 $sample_conditions_D2O . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20054 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 20054 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 20054 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20054 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 20054 _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_H2O _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-13C HSQC' . . . 20054 1 2 '2D 1H-1H TOCSY' . . . 20054 1 3 '2D 1H-1H NOESY' . . . 20054 1 4 '2D 1H-1H TOCSY' . . . 20054 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 20054 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 ACE H1 H 1 2.157 0.001 . 1 . . . . 1 AYA HM1 . 20054 1 2 . 1 1 1 1 ACE H2 H 1 2.157 0.001 . 1 . . . . 1 AYA HM2 . 20054 1 3 . 1 1 1 1 ACE H3 H 1 2.157 0.001 . 1 . . . . 1 AYA HM3 . 20054 1 4 . 1 1 2 2 ALA H H 1 8.517 0.001 . 1 . . . . 1 AYA H . 20054 1 5 . 1 1 2 2 ALA HA H 1 4.221 0.001 . 1 . . . . 1 AYA HA . 20054 1 6 . 1 1 2 2 ALA HB1 H 1 1.484 0.001 . 1 . . . . 1 AYA HB1 . 20054 1 7 . 1 1 2 2 ALA HB2 H 1 1.484 0.001 . 1 . . . . 1 AYA HB2 . 20054 1 8 . 1 1 2 2 ALA HB3 H 1 1.484 0.001 . 1 . . . . 1 AYA HB3 . 20054 1 9 . 1 1 2 2 ALA CA C 13 55.15 0.01 . 1 . . . . 1 AYA CA . 20054 1 10 . 1 1 2 2 ALA CB C 13 18.99 0.01 . 1 . . . . 1 AYA CB . 20054 1 11 . 1 1 3 3 LYS H H 1 8.516 0.001 . 1 . . . . 2 LYS H . 20054 1 12 . 1 1 3 3 LYS HA H 1 4.218 0.001 . 1 . . . . 2 LYS HA . 20054 1 13 . 1 1 3 3 LYS HB2 H 1 1.904 0.001 . 2 . . . . 2 LYS HB2 . 20054 1 14 . 1 1 3 3 LYS HB3 H 1 1.703 0.001 . 2 . . . . 2 LYS HB3 . 20054 1 15 . 1 1 3 3 LYS HD2 H 1 1.569 0.001 . 2 . . . . 2 LYS HD2 . 20054 1 16 . 1 1 3 3 LYS HD3 H 1 1.569 0.001 . 2 . . . . 2 LYS HD3 . 20054 1 17 . 1 1 3 3 LYS HE2 H 1 3.008 0.001 . 2 . . . . 2 LYS HE2 . 20054 1 18 . 1 1 3 3 LYS HE3 H 1 3.008 0.001 . 2 . . . . 2 LYS HE3 . 20054 1 19 . 1 1 3 3 LYS HG2 H 1 1.420 0.001 . 2 . . . . 2 LYS HG2 . 20054 1 20 . 1 1 3 3 LYS HG3 H 1 1.420 0.001 . 2 . . . . 2 LYS HG3 . 20054 1 21 . 1 1 3 3 LYS HZ1 H 1 7.568 0.001 . 1 . . . . 2 LYS HZ1 . 20054 1 22 . 1 1 3 3 LYS HZ2 H 1 7.568 0.001 . 1 . . . . 2 LYS HZ2 . 20054 1 23 . 1 1 3 3 LYS HZ3 H 1 7.568 0.001 . 1 . . . . 2 LYS HZ3 . 20054 1 24 . 1 1 3 3 LYS CA C 13 58.26 0.01 . 1 . . . . 2 LYS CA . 20054 1 25 . 1 1 3 3 LYS CB C 13 29.21 0.01 . 1 . . . . 2 LYS CB . 20054 1 26 . 1 1 3 3 LYS CG C 13 25.28 0.01 . 1 . . . . 2 LYS CG . 20054 1 27 . 1 1 4 4 ALA H H 1 8.316 0.001 . 1 . . . . 3 ALA H . 20054 1 28 . 1 1 4 4 ALA HA H 1 4.390 0.001 . 1 . . . . 3 ALA HA . 20054 1 29 . 1 1 4 4 ALA HB1 H 1 1.671 0.001 . 1 . . . . 3 ALA HB1 . 20054 1 30 . 1 1 4 4 ALA HB2 H 1 1.671 0.001 . 1 . . . . 3 ALA HB2 . 20054 1 31 . 1 1 4 4 ALA HB3 H 1 1.671 0.001 . 1 . . . . 3 ALA HB3 . 20054 1 32 . 1 1 4 4 ALA CA C 13 54.30 0.01 . 1 . . . . 3 ALA CA . 20054 1 33 . 1 1 4 4 ALA CB C 13 18.52 0.01 . 1 . . . . 3 ALA CB . 20054 1 34 . 1 1 5 5 ALA H H 1 8.569 0.001 . 1 . . . . 4 ALA H . 20054 1 35 . 1 1 5 5 ALA HA H 1 3.840 0.001 . 1 . . . . 4 ALA HA . 20054 1 36 . 1 1 5 5 ALA HB1 H 1 1.229 0.001 . 1 . . . . 4 ALA HB1 . 20054 1 37 . 1 1 5 5 ALA HB2 H 1 1.229 0.001 . 1 . . . . 4 ALA HB2 . 20054 1 38 . 1 1 5 5 ALA HB3 H 1 1.229 0.001 . 1 . . . . 4 ALA HB3 . 20054 1 39 . 1 1 5 5 ALA CA C 13 55.35 0.01 . 1 . . . . 4 ALA CA . 20054 1 40 . 1 1 5 5 ALA CB C 13 17.46 0.01 . 1 . . . . 4 ALA CB . 20054 1 41 . 1 1 6 6 ALA H H 1 8.249 0.001 . 1 . . . . 5 ALA H . 20054 1 42 . 1 1 6 6 ALA HA H 1 3.713 0.001 . 1 . . . . 5 ALA HA . 20054 1 43 . 1 1 6 6 ALA HB1 H 1 1.470 0.001 . 1 . . . . 5 ALA HB1 . 20054 1 44 . 1 1 6 6 ALA HB2 H 1 1.470 0.001 . 1 . . . . 5 ALA HB2 . 20054 1 45 . 1 1 6 6 ALA HB3 H 1 1.470 0.001 . 1 . . . . 5 ALA HB3 . 20054 1 46 . 1 1 6 6 ALA CA C 13 55.03 0.01 . 1 . . . . 5 ALA CA . 20054 1 47 . 1 1 6 6 ALA CB C 13 17.91 0.01 . 1 . . . . 5 ALA CB . 20054 1 48 . 1 1 7 7 ALA H H 1 7.764 0.001 . 1 . . . . 6 ALA H . 20054 1 49 . 1 1 7 7 ALA HA H 1 4.135 0.001 . 1 . . . . 6 ALA HA . 20054 1 50 . 1 1 7 7 ALA HB1 H 1 1.539 0.001 . 1 . . . . 6 ALA HB1 . 20054 1 51 . 1 1 7 7 ALA HB2 H 1 1.539 0.001 . 1 . . . . 6 ALA HB2 . 20054 1 52 . 1 1 7 7 ALA HB3 H 1 1.539 0.001 . 1 . . . . 6 ALA HB3 . 20054 1 53 . 1 1 7 7 ALA CA C 13 54.76 0.01 . 1 . . . . 6 ALA CA . 20054 1 54 . 1 1 7 7 ALA CB C 13 18.22 0.01 . 1 . . . . 6 ALA CB . 20054 1 55 . 1 1 8 8 ALA H H 1 7.970 0.001 . 1 . . . . 7 ALA H . 20054 1 56 . 1 1 8 8 ALA HA H 1 4.205 0.001 . 1 . . . . 7 ALA HA . 20054 1 57 . 1 1 8 8 ALA HB1 H 1 1.373 0.001 . 1 . . . . 7 ALA HB1 . 20054 1 58 . 1 1 8 8 ALA HB2 H 1 1.373 0.001 . 1 . . . . 7 ALA HB2 . 20054 1 59 . 1 1 8 8 ALA HB3 H 1 1.373 0.001 . 1 . . . . 7 ALA HB3 . 20054 1 60 . 1 1 8 8 ALA CA C 13 55.08 0.01 . 1 . . . . 7 ALA CA . 20054 1 61 . 1 1 8 8 ALA CB C 13 19.20 0.01 . 1 . . . . 7 ALA CB . 20054 1 62 . 1 1 9 9 ILE H H 1 8.206 0.001 . 1 . . . . 8 ILE H . 20054 1 63 . 1 1 9 9 ILE HA H 1 3.431 0.001 . 1 . . . . 8 ILE HA . 20054 1 64 . 1 1 9 9 ILE HB H 1 1.320 0.001 . 1 . . . . 8 ILE HB . 20054 1 65 . 1 1 9 9 ILE HD11 H 1 0.035 0.001 . 1 . . . . 8 ILE HD11 . 20054 1 66 . 1 1 9 9 ILE HD12 H 1 0.035 0.001 . 1 . . . . 8 ILE HD12 . 20054 1 67 . 1 1 9 9 ILE HD13 H 1 0.035 0.001 . 1 . . . . 8 ILE HD13 . 20054 1 68 . 1 1 9 9 ILE HG12 H 1 0.619 0.001 . 2 . . . . 8 ILE HG12 . 20054 1 69 . 1 1 9 9 ILE HG13 H 1 0.292 0.001 . 2 . . . . 8 ILE HG13 . 20054 1 70 . 1 1 9 9 ILE HG21 H 1 -0.09 0.001 . 1 . . . . 8 ILE HG21 . 20054 1 71 . 1 1 9 9 ILE HG22 H 1 -0.09 0.001 . 1 . . . . 8 ILE HG22 . 20054 1 72 . 1 1 9 9 ILE HG23 H 1 -0.09 0.001 . 1 . . . . 8 ILE HG23 . 20054 1 73 . 1 1 9 9 ILE CA C 13 62.38 0.01 . 1 . . . . 8 ILE CA . 20054 1 74 . 1 1 9 9 ILE CB C 13 36.22 0.01 . 1 . . . . 8 ILE CB . 20054 1 75 . 1 1 9 9 ILE CD1 C 13 12.66 0.01 . 1 . . . . 8 ILE CD1 . 20054 1 76 . 1 1 9 9 ILE CG1 C 13 28.43 0.01 . 1 . . . . 8 ILE CG1 . 20054 1 77 . 1 1 9 9 ILE CG2 C 13 17.23 0.01 . 1 . . . . 8 ILE CG2 . 20054 1 78 . 1 1 10 10 LYS H H 1 7.526 0.001 . 1 . . . . 9 LYS H . 20054 1 79 . 1 1 10 10 LYS HA H 1 3.934 0.001 . 1 . . . . 9 LYS HA . 20054 1 80 . 1 1 10 10 LYS HB2 H 1 1.907 0.001 . 2 . . . . 9 LYS HB2 . 20054 1 81 . 1 1 10 10 LYS HB3 H 1 1.738 0.001 . 2 . . . . 9 LYS HB3 . 20054 1 82 . 1 1 10 10 LYS HD2 H 1 1.474 0.001 . 2 . . . . 9 LYS HD2 . 20054 1 83 . 1 1 10 10 LYS HD3 H 1 1.474 0.001 . 2 . . . . 9 LYS HD3 . 20054 1 84 . 1 1 10 10 LYS HE2 H 1 3.033 0.001 . 2 . . . . 9 LYS HE2 . 20054 1 85 . 1 1 10 10 LYS HE3 H 1 3.033 0.001 . 2 . . . . 9 LYS HE3 . 20054 1 86 . 1 1 10 10 LYS HG2 H 1 1.626 0.001 . 2 . . . . 9 LYS HG2 . 20054 1 87 . 1 1 10 10 LYS HG3 H 1 1.626 0.001 . 2 . . . . 9 LYS HG3 . 20054 1 88 . 1 1 10 10 LYS HZ1 H 1 7.638 0.001 . 1 . . . . 9 LYS HZ1 . 20054 1 89 . 1 1 10 10 LYS HZ2 H 1 7.638 0.001 . 1 . . . . 9 LYS HZ2 . 20054 1 90 . 1 1 10 10 LYS HZ3 H 1 7.638 0.001 . 1 . . . . 9 LYS HZ3 . 20054 1 91 . 1 1 10 10 LYS CA C 13 59.79 0.01 . 1 . . . . 9 LYS CA . 20054 1 92 . 1 1 10 10 LYS CB C 13 29.48 0.01 . 1 . . . . 9 LYS CB . 20054 1 93 . 1 1 10 10 LYS CE C 13 41.97 0.01 . 1 . . . . 9 LYS CE . 20054 1 94 . 1 1 10 10 LYS CG C 13 25.63 0.01 . 1 . . . . 9 LYS CG . 20054 1 95 . 1 1 11 11 ALA H H 1 7.755 0.001 . 1 . . . . 10 ALA H . 20054 1 96 . 1 1 11 11 ALA HA H 1 4.223 0.001 . 1 . . . . 10 ALA HA . 20054 1 97 . 1 1 11 11 ALA HB1 H 1 1.569 0.001 . 1 . . . . 10 ALA HB1 . 20054 1 98 . 1 1 11 11 ALA HB2 H 1 1.569 0.001 . 1 . . . . 10 ALA HB2 . 20054 1 99 . 1 1 11 11 ALA HB3 H 1 1.569 0.001 . 1 . . . . 10 ALA HB3 . 20054 1 100 . 1 1 11 11 ALA CA C 13 54.26 0.01 . 1 . . . . 10 ALA CA . 20054 1 101 . 1 1 11 11 ALA CB C 13 17.98 0.01 . 1 . . . . 10 ALA CB . 20054 1 102 . 1 1 12 12 ILE H H 1 8.540 0.001 . 1 . . . . 11 ILE H . 20054 1 103 . 1 1 12 12 ILE HA H 1 3.528 0.001 . 1 . . . . 11 ILE HA . 20054 1 104 . 1 1 12 12 ILE HB H 1 1.789 0.001 . 1 . . . . 11 ILE HB . 20054 1 105 . 1 1 12 12 ILE HD11 H 1 0.644 0.001 . 1 . . . . 11 ILE HD11 . 20054 1 106 . 1 1 12 12 ILE HD12 H 1 0.644 0.001 . 1 . . . . 11 ILE HD12 . 20054 1 107 . 1 1 12 12 ILE HD13 H 1 0.644 0.001 . 1 . . . . 11 ILE HD13 . 20054 1 108 . 1 1 12 12 ILE HG12 H 1 0.852 0.001 . 2 . . . . 11 ILE HG12 . 20054 1 109 . 1 1 12 12 ILE HG13 H 1 2.151 0.001 . 2 . . . . 11 ILE HG13 . 20054 1 110 . 1 1 12 12 ILE HG21 H 1 0.747 0.001 . 1 . . . . 11 ILE HG21 . 20054 1 111 . 1 1 12 12 ILE HG22 H 1 0.747 0.001 . 1 . . . . 11 ILE HG22 . 20054 1 112 . 1 1 12 12 ILE HG23 H 1 0.747 0.001 . 1 . . . . 11 ILE HG23 . 20054 1 113 . 1 1 12 12 ILE CA C 13 65.94 0.01 . 1 . . . . 11 ILE CA . 20054 1 114 . 1 1 12 12 ILE CB C 13 38.22 0.01 . 1 . . . . 11 ILE CB . 20054 1 115 . 1 1 12 12 ILE CD1 C 13 13.96 0.01 . 1 . . . . 11 ILE CD1 . 20054 1 116 . 1 1 12 12 ILE CG1 C 13 30.31 0.01 . 1 . . . . 11 ILE CG1 . 20054 1 117 . 1 1 12 12 ILE CG2 C 13 17.19 0.01 . 1 . . . . 11 ILE CG2 . 20054 1 118 . 1 1 13 13 ALA H H 1 9.097 0.001 . 1 . . . . 12 ALA H . 20054 1 119 . 1 1 13 13 ALA HA H 1 3.879 0.001 . 1 . . . . 12 ALA HA . 20054 1 120 . 1 1 13 13 ALA HB1 H 1 1.541 0.001 . 1 . . . . 12 ALA HB1 . 20054 1 121 . 1 1 13 13 ALA HB2 H 1 1.541 0.001 . 1 . . . . 12 ALA HB2 . 20054 1 122 . 1 1 13 13 ALA HB3 H 1 1.541 0.001 . 1 . . . . 12 ALA HB3 . 20054 1 123 . 1 1 13 13 ALA CA C 13 55.60 0.01 . 1 . . . . 12 ALA CA . 20054 1 124 . 1 1 14 14 ALA H H 1 7.791 0.001 . 1 . . . . 13 ALA H . 20054 1 125 . 1 1 14 14 ALA HA H 1 4.234 0.001 . 1 . . . . 13 ALA HA . 20054 1 126 . 1 1 14 14 ALA HB1 H 1 1.575 0.001 . 1 . . . . 13 ALA HB1 . 20054 1 127 . 1 1 14 14 ALA HB2 H 1 1.575 0.001 . 1 . . . . 13 ALA HB2 . 20054 1 128 . 1 1 14 14 ALA HB3 H 1 1.575 0.001 . 1 . . . . 13 ALA HB3 . 20054 1 129 . 1 1 15 15 ILE H H 1 7.446 0.001 . 1 . . . . 14 ILE H . 20054 1 130 . 1 1 15 15 ILE HA H 1 3.783 0.001 . 1 . . . . 14 ILE HA . 20054 1 131 . 1 1 15 15 ILE HB H 1 2.096 0.001 . 1 . . . . 14 ILE HB . 20054 1 132 . 1 1 15 15 ILE HD11 H 1 0.808 0.001 . 1 . . . . 14 ILE HD11 . 20054 1 133 . 1 1 15 15 ILE HD12 H 1 0.808 0.001 . 1 . . . . 14 ILE HD12 . 20054 1 134 . 1 1 15 15 ILE HD13 H 1 0.808 0.001 . 1 . . . . 14 ILE HD13 . 20054 1 135 . 1 1 15 15 ILE HG12 H 1 1.817 0.001 . 2 . . . . 14 ILE HG12 . 20054 1 136 . 1 1 15 15 ILE HG13 H 1 1.147 0.001 . 2 . . . . 14 ILE HG13 . 20054 1 137 . 1 1 15 15 ILE HG21 H 1 1.036 0.001 . 1 . . . . 14 ILE HG21 . 20054 1 138 . 1 1 15 15 ILE HG22 H 1 1.036 0.001 . 1 . . . . 14 ILE HG22 . 20054 1 139 . 1 1 15 15 ILE HG23 H 1 1.036 0.001 . 1 . . . . 14 ILE HG23 . 20054 1 140 . 1 1 15 15 ILE CA C 13 65.17 0.01 . 1 . . . . 14 ILE CA . 20054 1 141 . 1 1 15 15 ILE CB C 13 38.60 0.01 . 1 . . . . 14 ILE CB . 20054 1 142 . 1 1 15 15 ILE CD1 C 13 14.80 0.01 . 1 . . . . 14 ILE CD1 . 20054 1 143 . 1 1 15 15 ILE CG2 C 13 17.01 0.01 . 1 . . . . 14 ILE CG2 . 20054 1 144 . 1 1 16 16 ILE H H 1 8.076 0.001 . 1 . . . . 15 ILE H . 20054 1 145 . 1 1 16 16 ILE HA H 1 4.196 0.001 . 1 . . . . 15 ILE HA . 20054 1 146 . 1 1 16 16 ILE HB H 1 2.349 0.001 . 1 . . . . 15 ILE HB . 20054 1 147 . 1 1 16 16 ILE HD11 H 1 0.683 0.001 . 1 . . . . 15 ILE HD11 . 20054 1 148 . 1 1 16 16 ILE HD12 H 1 0.683 0.001 . 1 . . . . 15 ILE HD12 . 20054 1 149 . 1 1 16 16 ILE HD13 H 1 0.683 0.001 . 1 . . . . 15 ILE HD13 . 20054 1 150 . 1 1 16 16 ILE HG12 H 1 1.757 0.001 . 2 . . . . 15 ILE HG12 . 20054 1 151 . 1 1 16 16 ILE HG13 H 1 1.285 0.001 . 2 . . . . 15 ILE HG13 . 20054 1 152 . 1 1 16 16 ILE HG21 H 1 1.047 0.001 . 1 . . . . 15 ILE HG21 . 20054 1 153 . 1 1 16 16 ILE HG22 H 1 1.047 0.001 . 1 . . . . 15 ILE HG22 . 20054 1 154 . 1 1 16 16 ILE HG23 H 1 1.047 0.001 . 1 . . . . 15 ILE HG23 . 20054 1 155 . 1 1 16 16 ILE CA C 13 62.13 0.01 . 1 . . . . 15 ILE CA . 20054 1 156 . 1 1 16 16 ILE CB C 13 36.37 0.01 . 1 . . . . 15 ILE CB . 20054 1 157 . 1 1 16 16 ILE CD1 C 13 10.68 0.01 . 1 . . . . 15 ILE CD1 . 20054 1 158 . 1 1 16 16 ILE CG1 C 13 28.24 0.01 . 1 . . . . 15 ILE CG1 . 20054 1 159 . 1 1 16 16 ILE CG2 C 13 18.32 0.01 . 1 . . . . 15 ILE CG2 . 20054 1 160 . 1 1 17 17 LYS H H 1 8.582 0.001 . 1 . . . . 16 LYS H . 20054 1 161 . 1 1 17 17 LYS HA H 1 4.117 0.001 . 1 . . . . 16 LYS HA . 20054 1 162 . 1 1 17 17 LYS HB2 H 1 1.902 0.001 . 2 . . . . 16 LYS HB2 . 20054 1 163 . 1 1 17 17 LYS HB3 H 1 1.997 0.001 . 2 . . . . 16 LYS HB3 . 20054 1 164 . 1 1 17 17 LYS HD2 H 1 1.708 0.001 . 2 . . . . 16 LYS HD2 . 20054 1 165 . 1 1 17 17 LYS HD3 H 1 1.708 0.001 . 2 . . . . 16 LYS HD3 . 20054 1 166 . 1 1 17 17 LYS HE2 H 1 2.994 0.001 . 2 . . . . 16 LYS HE2 . 20054 1 167 . 1 1 17 17 LYS HE3 H 1 2.994 0.001 . 2 . . . . 16 LYS HE3 . 20054 1 168 . 1 1 17 17 LYS HG2 H 1 1.410 0.001 . 2 . . . . 16 LYS HG2 . 20054 1 169 . 1 1 17 17 LYS HG3 H 1 1.410 0.001 . 2 . . . . 16 LYS HG3 . 20054 1 170 . 1 1 17 17 LYS HZ1 H 1 7.573 0.001 . 1 . . . . 16 LYS HZ1 . 20054 1 171 . 1 1 17 17 LYS HZ2 H 1 7.573 0.001 . 1 . . . . 16 LYS HZ2 . 20054 1 172 . 1 1 17 17 LYS HZ3 H 1 7.573 0.001 . 1 . . . . 16 LYS HZ3 . 20054 1 173 . 1 1 17 17 LYS CA C 13 59.05 0.01 . 1 . . . . 16 LYS CA . 20054 1 174 . 1 1 17 17 LYS CB C 13 32.55 0.01 . 1 . . . . 16 LYS CB . 20054 1 175 . 1 1 17 17 LYS CE C 13 41.99 0.01 . 1 . . . . 16 LYS CE . 20054 1 176 . 1 1 18 18 ALA H H 1 8.211 0.001 . 1 . . . . 17 ALA H . 20054 1 177 . 1 1 18 18 ALA HA H 1 4.102 0.001 . 1 . . . . 17 ALA HA . 20054 1 178 . 1 1 18 18 ALA HB1 H 1 1.508 0.001 . 1 . . . . 17 ALA HB1 . 20054 1 179 . 1 1 18 18 ALA HB2 H 1 1.508 0.001 . 1 . . . . 17 ALA HB2 . 20054 1 180 . 1 1 18 18 ALA HB3 H 1 1.508 0.001 . 1 . . . . 17 ALA HB3 . 20054 1 181 . 1 1 18 18 ALA CA C 13 54.66 0.01 . 1 . . . . 17 ALA CA . 20054 1 182 . 1 1 19 19 GLY H H 1 7.391 0.001 . 1 . . . . 18 GLY H . 20054 1 183 . 1 1 19 19 GLY HA2 H 1 3.692 0.001 . 2 . . . . 18 GLY HA2 . 20054 1 184 . 1 1 19 19 GLY HA3 H 1 2.785 0.001 . 2 . . . . 18 GLY HA3 . 20054 1 185 . 1 1 20 20 GLY H H 1 7.391 0.001 . 1 . . . . 19 GLY H . 20054 1 186 . 1 1 20 20 GLY HA2 H 1 3.717 0.001 . 2 . . . . 19 GLY HA2 . 20054 1 187 . 1 1 20 20 GLY HA3 H 1 3.717 0.001 . 2 . . . . 19 GLY HA3 . 20054 1 188 . 1 1 20 20 GLY CA C 13 44.33 0.01 . 1 . . . . 19 GLY CA . 20054 1 189 . 1 1 21 21 TRP H H 1 7.300 0.01 . 1 . . . . 20 LTN H . 20054 1 190 . 1 1 21 21 TRP HA H 1 4.550 0.001 . 1 . . . . 20 LTN HA . 20054 1 191 . 1 1 21 21 TRP HB2 H 1 3.014 0.001 . 2 . . . . 20 LTN HB2 . 20054 1 192 . 1 1 21 21 TRP HB3 H 1 3.284 0.001 . 2 . . . . 20 LTN HB3 . 20054 1 193 . 1 1 21 21 TRP HD1 H 1 7.294 0.001 . 1 . . . . 20 LTN HD1 . 20054 1 194 . 1 1 21 21 TRP HE1 H 1 10.207 0.001 . 1 . . . . 20 LTN HE1 . 20054 1 195 . 1 1 21 21 TRP HE3 H 1 7.821 0.01 . 1 . . . . 20 LTN HE3 . 20054 1 196 . 1 1 21 21 TRP HH2 H 1 6.948 0.01 . 1 . . . . 20 LTN HH2 . 20054 1 197 . 1 1 21 21 TRP HZ2 H 1 7.279 0.01 . 1 . . . . 20 LTN HZ2 . 20054 1 198 . 1 1 21 21 TRP HZ3 H 1 6.940 0.01 . 1 . . . . 20 LTN HZ3 . 20054 1 199 . 1 1 21 21 TRP CA C 13 58.78 0.01 . 1 . . . . 20 LTN CA . 20054 1 200 . 1 1 21 21 TRP CB C 13 29.32 0.01 . 1 . . . . 20 LTN CB . 20054 1 201 . 1 1 22 22 NH2 HN1 H 1 7.156 0.01 . 2 . . . . 20 LTN HH31 . 20054 1 202 . 1 1 22 22 NH2 HN2 H 1 7.738 0.01 . 2 . . . . 20 LTN HH32 . 20054 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 20054 _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 250 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _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 20054 _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 . _Conformer_family_coord_set.Sample_condition_list_label . _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' . . . 20054 1 stop_ save_