data_21010 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21010 _Entry.Title ; The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - extended upain ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2011-04-29 _Entry.Accession_date 2011-04-29 _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 ; Our model is upain-1 (CSWRGLENHRMC), a disulphide bond-constrained competitive inhibitor of human urokinase-type plasminogen activator with a non-canonical inhibitory mechanism and an unusually high specificity. Here data on an extended upain variant (MGSADGACSWRGLENHAMCGAAG) is reported. ; _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 Anna Svane . S.P. . 21010 2 Jan Jensen . K. . 21010 3 Jakob Nielsen . T. . 21010 4 Niels Nielsen . Chr . 21010 5 Anders Malmendal . . . 21010 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' . 21010 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Interdisciplinary Nanoscience Center (iNANO), Aarhus University' . 21010 2 . 'Department of Chemistry, Aarhus University' . 21010 3 . 'Danish-Chinese Centre for Proteases and Cancer' . 21010 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cyclic . 21010 inhibitor . 21010 protease . 21010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 21010 '1H chemical shifts' 129 21010 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 . . 2012-08-07 2011-04-29 original author 'coordinate file not annotated' 21010 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21009 upain-1 21010 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21010 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21802428 _Citation.Full_citation . _Citation.Title 'The binding mechanism of a peptidic cyclic serine protease inhibitor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 412 _Citation.Journal_issue 2 _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 235 _Citation.Page_last 250 _Citation.Year 2011 _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 Longguang Jiang . . . 21010 1 2 Anna Svane . S.P. . 21010 1 3 'Hans Peter' Sorensen . . . 21010 1 4 Jan Jensen . K. . 21010 1 5 Masood Hosseini . . . 21010 1 6 Zhuo Chen . . . 21010 1 7 Caroline Weydert . . . 21010 1 8 Jakob Nielsen . T. . 21010 1 9 Anni Christensen . . . 21010 1 10 Cai Yuan . . . 21010 1 11 Knud Jensen . J. . 21010 1 12 Niels Nielsen . Chr . 21010 1 13 Anders Malmendal . . . 21010 1 14 Mingdong Huang . . . 21010 1 15 Peter Andreasen . A. . 21010 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21010 _Assembly.ID 1 _Assembly.Name 'extended upain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'extended upain' 1 $extended_upain A . yes native no no . . . 21010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_extended_upain _Entity.Sf_category entity _Entity.Sf_framecode extended_upain _Entity.Entry_ID 21010 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name extended_upain _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 ; XMGSADGACSWRGLENHAMC GAAGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal acetyl, C-terminal amide' _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _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 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 PDB 3OX7 . "The Crystal Structure Of Upa Complex With Peptide Inhibitor Mh027 At Ph4.6" . . . . . 92.00 23 100.00 100.00 5.92e-06 . . . . 21010 1 2 no PDB 3OY5 . "The Crystal Structure Of Upa Complex With Peptide Inhibitor Mh027 At Ph7.4" . . . . . 92.00 23 100.00 100.00 5.92e-06 . . . . 21010 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 1 ACE . 21010 1 2 2 MET . 21010 1 3 3 GLY . 21010 1 4 4 SER . 21010 1 5 5 ALA . 21010 1 6 6 ASP . 21010 1 7 7 GLY . 21010 1 8 8 ALA . 21010 1 9 9 CYS . 21010 1 10 10 SER . 21010 1 11 11 TRP . 21010 1 12 12 ARG . 21010 1 13 13 GLY . 21010 1 14 14 LEU . 21010 1 15 15 GLU . 21010 1 16 16 ASN . 21010 1 17 17 HIS . 21010 1 18 18 ALA . 21010 1 19 19 MET . 21010 1 20 20 CYS . 21010 1 21 21 GLY . 21010 1 22 22 ALA . 21010 1 23 23 ALA . 21010 1 24 24 GLY . 21010 1 25 25 NH2 . 21010 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 21010 1 . MET 2 2 21010 1 . GLY 3 3 21010 1 . SER 4 4 21010 1 . ALA 5 5 21010 1 . ASP 6 6 21010 1 . GLY 7 7 21010 1 . ALA 8 8 21010 1 . CYS 9 9 21010 1 . SER 10 10 21010 1 . TRP 11 11 21010 1 . ARG 12 12 21010 1 . GLY 13 13 21010 1 . LEU 14 14 21010 1 . GLU 15 15 21010 1 . ASN 16 16 21010 1 . HIS 17 17 21010 1 . ALA 18 18 21010 1 . MET 19 19 21010 1 . CYS 20 20 21010 1 . GLY 21 21 21010 1 . ALA 22 22 21010 1 . ALA 23 23 21010 1 . GLY 24 24 21010 1 . NH2 25 25 21010 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 21010 _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 $extended_upain . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21010 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 21010 _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 $extended_upain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21010 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 21010 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 10:18:58 2011 ; _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 21010 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 21010 ACE CC=O SMILES_CANONICAL CACTVS 3.341 21010 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21010 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 21010 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 21010 ACE O=CC SMILES ACDLabs 10.04 21010 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 21010 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21010 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 21010 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 21010 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 21010 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 21010 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 21010 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 21010 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 21010 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 . 21010 ACE 2 . SING C CH3 no N 2 . 21010 ACE 3 . SING C H no N 3 . 21010 ACE 4 . SING CH3 H1 no N 4 . 21010 ACE 5 . SING CH3 H2 no N 5 . 21010 ACE 6 . SING CH3 H3 no N 6 . 21010 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 21010 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 12:26:36 2011 ; _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 21010 NH2 N SMILES ACDLabs 10.04 21010 NH2 [NH2] SMILES CACTVS 3.341 21010 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 21010 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 21010 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21010 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 21010 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 21010 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21010 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 21010 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 21010 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 21010 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 . 21010 NH2 2 . SING N HN2 no N 2 . 21010 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 21010 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '278 K' _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 'extended upain' 'natural abundance' . . 1 $extended_upain . . 2 . . mM . . . . 21010 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 21010 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 21010 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 21010 _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 7.4 . pH 21010 1 temperature 278 . K 21010 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 21010 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21010 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21010 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 21010 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Cryogenic probe' _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 21010 _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 'Cryogenic probe' . . 21010 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 21010 _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 TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21010 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21010 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21010 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21010 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 21010 _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 na indirect 0.251449530 . . . . . . . . . 21010 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 21010 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift _Assigned_chem_shift_list.Entry_ID 21010 _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 _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 TOCSY' . . . 21010 1 2 '2D 1H-13C HSQC' . . . 21010 1 3 '2D 1H-1H NOESY' . . . 21010 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 C C 13 24.230 0.05 . 1 . . . . 1 ACE C . 21010 1 2 . 1 1 1 1 ACE H1 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 3 . 1 1 1 1 ACE H2 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 4 . 1 1 1 1 ACE H3 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 5 . 1 1 2 2 MET H H 1 8.646 0.01 . 1 . . . . 2 MET H . 21010 1 6 . 1 1 2 2 MET HA H 1 4.469 0.01 . 1 . . . . 2 MET HA . 21010 1 7 . 1 1 2 2 MET HB2 H 1 2.273 0.01 . 2 . . . . 2 MET HB2 . 21010 1 8 . 1 1 2 2 MET HB3 H 1 2.141 0.01 . 2 . . . . 2 MET HB3 . 21010 1 9 . 1 1 2 2 MET HG2 H 1 2.992 0.01 . 2 . . . . 2 MET HG2 . 21010 1 10 . 1 1 2 2 MET HG3 H 1 2.924 0.01 . 2 . . . . 2 MET HG3 . 21010 1 11 . 1 1 2 2 MET HE1 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 12 . 1 1 2 2 MET HE2 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 13 . 1 1 2 2 MET HE3 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 14 . 1 1 2 2 MET CA C 13 55.203 0.05 . 1 . . . . 2 MET CA . 21010 1 15 . 1 1 2 2 MET CB C 13 26.682 0.05 . 1 . . . . 2 MET CB . 21010 1 16 . 1 1 2 2 MET CG C 13 50.955 0.05 . 1 . . . . 2 MET CG . 21010 1 17 . 1 1 2 2 MET CE C 13 38.949 0.05 . 1 . . . . 2 MET CE . 21010 1 18 . 1 1 3 3 GLY H H 1 8.722 0.01 . 1 . . . . 3 GLY H . 21010 1 19 . 1 1 3 3 GLY HA2 H 1 3.989 0.01 . 2 . . . . 3 GLY QA . 21010 1 20 . 1 1 3 3 GLY HA3 H 1 3.989 0.01 . 2 . . . . 3 GLY QA . 21010 1 21 . 1 1 3 3 GLY CA C 13 44.971 0.05 . 1 . . . . 3 GLY CA . 21010 1 22 . 1 1 4 4 SER H H 1 8.368 0.01 . 1 . . . . 4 SER H . 21010 1 23 . 1 1 4 4 SER HA H 1 4.443 0.01 . 1 . . . . 4 SER HA . 21010 1 24 . 1 1 4 4 SER HB2 H 1 3.902 0.01 . 2 . . . . 4 SER HB2 . 21010 1 25 . 1 1 4 4 SER HB3 H 1 3.847 0.01 . 2 . . . . 4 SER HB3 . 21010 1 26 . 1 1 4 4 SER CA C 13 57.987 0.05 . 1 . . . . 4 SER CA . 21010 1 27 . 1 1 4 4 SER CB C 13 63.577 0.05 . 1 . . . . 4 SER CB . 21010 1 28 . 1 1 5 5 ALA H H 1 8.576 0.01 . 1 . . . . 5 ALA H . 21010 1 29 . 1 1 5 5 ALA HA H 1 4.340 0.01 . 1 . . . . 5 ALA HA . 21010 1 30 . 1 1 5 5 ALA HB1 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 31 . 1 1 5 5 ALA HB2 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 32 . 1 1 5 5 ALA HB3 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 33 . 1 1 5 5 ALA CA C 13 52.528 0.05 . 1 . . . . 5 ALA CA . 21010 1 34 . 1 1 6 6 ASP H H 1 8.428 0.01 . 1 . . . . 6 ASP H . 21010 1 35 . 1 1 6 6 ASP HA H 1 4.661 0.01 . 1 . . . . 6 ASP HA . 21010 1 36 . 1 1 6 6 ASP HB2 H 1 2.874 0.01 . 2 . . . . 6 ASP HB2 . 21010 1 37 . 1 1 6 6 ASP HB3 H 1 2.788 0.01 . 2 . . . . 6 ASP HB3 . 21010 1 38 . 1 1 6 6 ASP CA C 13 53.101 0.05 . 1 . . . . 6 ASP CA . 21010 1 39 . 1 1 6 6 ASP CB C 13 38.566 0.05 . 1 . . . . 6 ASP CB . 21010 1 40 . 1 1 7 7 GLY H H 1 8.385 0.01 . 1 . . . . 7 GLY H . 21010 1 41 . 1 1 7 7 GLY HA2 H 1 3.930 0.01 . 2 . . . . 7 GLY QA . 21010 1 42 . 1 1 7 7 GLY HA3 H 1 3.930 0.01 . 2 . . . . 7 GLY QA . 21010 1 43 . 1 1 8 8 ALA H H 1 8.236 0.01 . 1 . . . . 8 ALA H . 21010 1 44 . 1 1 8 8 ALA HA H 1 4.249 0.01 . 1 . . . . 8 ALA HA . 21010 1 45 . 1 1 8 8 ALA HB1 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 46 . 1 1 8 8 ALA HB2 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 47 . 1 1 8 8 ALA HB3 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 48 . 1 1 9 9 CYS H H 1 8.482 0.01 . 1 . . . . 9 CYS H . 21010 1 49 . 1 1 9 9 CYS HA H 1 4.630 0.01 . 1 . . . . 9 CYS HA . 21010 1 50 . 1 1 9 9 CYS HB2 H 1 3.105 0.01 . 2 . . . . 9 CYS HB2 . 21010 1 51 . 1 1 9 9 CYS HB3 H 1 2.972 0.01 . 2 . . . . 9 CYS HB3 . 21010 1 52 . 1 1 9 9 CYS CA C 13 55.274 0.05 . 1 . . . . 9 CYS CA . 21010 1 53 . 1 1 9 9 CYS CB C 13 40.935 0.05 . 1 . . . . 9 CYS CB . 21010 1 54 . 1 1 10 10 SER H H 1 8.388 0.01 . 1 . . . . 10 SER H . 21010 1 55 . 1 1 10 10 SER HA H 1 4.467 0.01 . 1 . . . . 10 SER HA . 21010 1 56 . 1 1 10 10 SER HB2 H 1 3.844 0.01 . 2 . . . . 10 SER HB2 . 21010 1 57 . 1 1 10 10 SER HB3 H 1 3.785 0.01 . 2 . . . . 10 SER HB3 . 21010 1 58 . 1 1 10 10 SER CA C 13 58.099 0.05 . 1 . . . . 10 SER CA . 21010 1 59 . 1 1 10 10 SER CB C 13 63.599 0.05 . 1 . . . . 10 SER CB . 21010 1 60 . 1 1 11 11 TRP H H 1 8.231 0.01 . 1 . . . . 11 TRP H . 21010 1 61 . 1 1 11 11 TRP HA H 1 4.682 0.01 . 1 . . . . 11 TRP HA . 21010 1 62 . 1 1 11 11 TRP HB2 H 1 3.273 0.01 . 2 . . . . 11 TRP QB . 21010 1 63 . 1 1 11 11 TRP HB3 H 1 3.273 0.01 . 2 . . . . 11 TRP QB . 21010 1 64 . 1 1 11 11 TRP HD1 H 1 7.249 0.01 . 1 . . . . 11 TRP HD1 . 21010 1 65 . 1 1 11 11 TRP HE1 H 1 10.188 0.01 . 1 . . . . 11 TRP HE1 . 21010 1 66 . 1 1 11 11 TRP HE3 H 1 7.544 0.01 . 1 . . . . 11 TRP HE3 . 21010 1 67 . 1 1 11 11 TRP HZ2 H 1 7.455 0.01 . 1 . . . . 11 TRP HZ2 . 21010 1 68 . 1 1 11 11 TRP HZ3 H 1 7.108 0.01 . 1 . . . . 11 TRP HZ3 . 21010 1 69 . 1 1 11 11 TRP HH2 H 1 7.202 0.01 . 1 . . . . 11 TRP HH2 . 21010 1 70 . 1 1 11 11 TRP CA C 13 57.279 0.05 . 1 . . . . 11 TRP CA . 21010 1 71 . 1 1 11 11 TRP CB C 13 29.078 0.05 . 1 . . . . 11 TRP CB . 21010 1 72 . 1 1 11 11 TRP CD1 C 13 126.874 0.05 . 1 . . . . 11 TRP CD1 . 21010 1 73 . 1 1 11 11 TRP CE3 C 13 120.474 0.05 . 1 . . . . 11 TRP CE3 . 21010 1 74 . 1 1 11 11 TRP CZ2 C 13 114.223 0.05 . 1 . . . . 11 TRP CZ2 . 21010 1 75 . 1 1 11 11 TRP CZ3 C 13 121.698 0.05 . 1 . . . . 11 TRP CZ3 . 21010 1 76 . 1 1 11 11 TRP CH2 C 13 124.342 0.05 . 1 . . . . 11 TRP CH2 . 21010 1 77 . 1 1 12 12 ARG H H 1 8.200 0.01 . 1 . . . . 12 ARG H . 21010 1 78 . 1 1 12 12 ARG HA H 1 4.160 0.01 . 1 . . . . 12 ARG HA . 21010 1 79 . 1 1 12 12 ARG HB2 H 1 1.736 0.01 . 2 . . . . 12 ARG HB2 . 21010 1 80 . 1 1 12 12 ARG HB3 H 1 1.542 0.01 . 2 . . . . 12 ARG HB3 . 21010 1 81 . 1 1 12 12 ARG HG2 H 1 1.289 0.01 . 2 . . . . 12 ARG QG . 21010 1 82 . 1 1 12 12 ARG HG3 H 1 1.289 0.01 . 2 . . . . 12 ARG QG . 21010 1 83 . 1 1 12 12 ARG HD2 H 1 3.050 0.01 . 2 . . . . 12 ARG QD . 21010 1 84 . 1 1 12 12 ARG HD3 H 1 3.050 0.01 . 2 . . . . 12 ARG QD . 21010 1 85 . 1 1 12 12 ARG HE H 1 7.133 0.01 . 1 . . . . 12 ARG HE . 21010 1 86 . 1 1 12 12 ARG CA C 13 56.051 0.05 . 1 . . . . 12 ARG CA . 21010 1 87 . 1 1 12 12 ARG CB C 13 30.109 0.05 . 1 . . . . 12 ARG CB . 21010 1 88 . 1 1 12 12 ARG CG C 13 26.535 0.05 . 1 . . . . 12 ARG CG . 21010 1 89 . 1 1 12 12 ARG CD C 13 42.873 0.05 . 1 . . . . 12 ARG CD . 21010 1 90 . 1 1 13 13 GLY H H 1 7.986 0.01 . 1 . . . . 13 GLY H . 21010 1 91 . 1 1 13 13 GLY HA2 H 1 3.929 0.01 . 2 . . . . 13 GLY HA2 . 21010 1 92 . 1 1 13 13 GLY HA3 H 1 3.813 0.01 . 2 . . . . 13 GLY HA3 . 21010 1 93 . 1 1 13 13 GLY CA C 13 45.134 0.05 . 1 . . . . 13 GLY CA . 21010 1 94 . 1 1 14 14 LEU H H 1 8.213 0.01 . 1 . . . . 14 LEU H . 21010 1 95 . 1 1 14 14 LEU HA H 1 4.319 0.01 . 1 . . . . 14 LEU HA . 21010 1 96 . 1 1 14 14 LEU HB2 H 1 1.685 0.01 . 2 . . . . 14 LEU HB2 . 21010 1 97 . 1 1 14 14 LEU HB3 H 1 1.588 0.01 . 2 . . . . 14 LEU HB3 . 21010 1 98 . 1 1 14 14 LEU HG H 1 1.619 0.01 . 1 . . . . 14 LEU HG . 21010 1 99 . 1 1 14 14 LEU HD11 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 100 . 1 1 14 14 LEU HD12 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 101 . 1 1 14 14 LEU HD13 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 102 . 1 1 14 14 LEU HD21 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 103 . 1 1 14 14 LEU HD22 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 104 . 1 1 14 14 LEU HD23 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 105 . 1 1 14 14 LEU CA C 13 55.229 0.05 . 1 . . . . 14 LEU CA . 21010 1 106 . 1 1 14 14 LEU CB C 13 42.035 0.05 . 1 . . . . 14 LEU CB . 21010 1 107 . 1 1 14 14 LEU CG C 13 26.607 0.05 . 1 . . . . 14 LEU CG . 21010 1 108 . 1 1 14 14 LEU CD1 C 13 24.759 0.05 . 2 . . . . 14 LEU CD1 . 21010 1 109 . 1 1 14 14 LEU CD2 C 13 22.987 0.05 . 2 . . . . 14 LEU CD2 . 21010 1 110 . 1 1 15 15 GLU H H 1 8.479 0.01 . 1 . . . . 15 GLU H . 21010 1 111 . 1 1 15 15 GLU HA H 1 4.238 0.01 . 1 . . . . 15 GLU HA . 21010 1 112 . 1 1 15 15 GLU HB2 H 1 2.063 0.01 . 2 . . . . 15 GLU HB2 . 21010 1 113 . 1 1 15 15 GLU HB3 H 1 1.961 0.01 . 2 . . . . 15 GLU HB3 . 21010 1 114 . 1 1 15 15 GLU HG2 H 1 2.392 0.01 . 2 . . . . 15 GLU QG . 21010 1 115 . 1 1 15 15 GLU HG3 H 1 2.392 0.01 . 2 . . . . 15 GLU QG . 21010 1 116 . 1 1 15 15 GLU CA C 13 55.978 0.05 . 1 . . . . 15 GLU CA . 21010 1 117 . 1 1 15 15 GLU CB C 13 28.154 0.05 . 1 . . . . 15 GLU CB . 21010 1 118 . 1 1 15 15 GLU CG C 13 32.930 0.05 . 1 . . . . 15 GLU CG . 21010 1 119 . 1 1 16 16 ASN H H 1 8.344 0.01 . 1 . . . . 16 ASN H . 21010 1 120 . 1 1 16 16 ASN HA H 1 4.546 0.01 . 1 . . . . 16 ASN HA . 21010 1 121 . 1 1 16 16 ASN HB2 H 1 2.801 0.01 . 2 . . . . 16 ASN HB2 . 21010 1 122 . 1 1 16 16 ASN HB3 H 1 2.704 0.01 . 2 . . . . 16 ASN HB3 . 21010 1 123 . 1 1 16 16 ASN HD21 H 1 7.634 0.01 . 2 . . . . 16 ASN HD21 . 21010 1 124 . 1 1 16 16 ASN HD22 H 1 6.984 0.01 . 2 . . . . 16 ASN HD22 . 21010 1 125 . 1 1 16 16 ASN CA C 13 53.061 0.05 . 1 . . . . 16 ASN CA . 21010 1 126 . 1 1 16 16 ASN CB C 13 38.083 0.05 . 1 . . . . 16 ASN CB . 21010 1 127 . 1 1 17 17 HIS H H 1 8.423 0.01 . 1 . . . . 17 HIS H . 21010 1 128 . 1 1 17 17 HIS HA H 1 4.533 0.01 . 1 . . . . 17 HIS HA . 21010 1 129 . 1 1 17 17 HIS HB2 H 1 3.251 0.01 . 2 . . . . 17 HIS HB2 . 21010 1 130 . 1 1 17 17 HIS HB3 H 1 3.131 0.01 . 2 . . . . 17 HIS HB3 . 21010 1 131 . 1 1 17 17 HIS HD2 H 1 7.210 0.01 . 1 . . . . 17 HIS HD2 . 21010 1 132 . 1 1 17 17 HIS HE1 H 1 8.529 0.01 . 1 . . . . 17 HIS HE1 . 21010 1 133 . 1 1 17 17 HIS CB C 13 28.107 0.05 . 1 . . . . 17 HIS CB . 21010 1 134 . 1 1 17 17 HIS CD2 C 13 119.536 0.05 . 1 . . . . 17 HIS CD2 . 21010 1 135 . 1 1 17 17 HIS CE1 C 13 135.765 0.05 . 1 . . . . 17 HIS CE1 . 21010 1 136 . 1 1 18 18 ALA H H 1 8.308 0.01 . 1 . . . . 18 ALA H . 21010 1 137 . 1 1 18 18 ALA HA H 1 4.251 0.01 . 1 . . . . 18 ALA HA . 21010 1 138 . 1 1 18 18 ALA HB1 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 139 . 1 1 18 18 ALA HB2 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 140 . 1 1 18 18 ALA HB3 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 141 . 1 1 19 19 MET H H 1 8.507 0.01 . 1 . . . . 19 MET H . 21010 1 142 . 1 1 19 19 MET HA H 1 4.529 0.01 . 1 . . . . 19 MET HA . 21010 1 143 . 1 1 19 19 MET HB2 H 1 2.258 0.01 . 2 . . . . 19 MET HB2 . 21010 1 144 . 1 1 19 19 MET HB3 H 1 2.150 0.01 . 2 . . . . 19 MET HB3 . 21010 1 145 . 1 1 19 19 MET HG2 H 1 2.928 0.01 . 2 . . . . 19 MET HG2 . 21010 1 146 . 1 1 19 19 MET HG3 H 1 2.884 0.01 . 2 . . . . 19 MET HG3 . 21010 1 147 . 1 1 19 19 MET HE1 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 148 . 1 1 19 19 MET HE2 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 149 . 1 1 19 19 MET HE3 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 150 . 1 1 19 19 MET CB C 13 26.415 0.05 . 1 . . . . 19 MET CB . 21010 1 151 . 1 1 19 19 MET CG C 13 50.955 0.05 . 1 . . . . 19 MET CG . 21010 1 152 . 1 1 19 19 MET CE C 13 38.949 0.05 . 1 . . . . 19 MET CE . 21010 1 153 . 1 1 20 20 CYS H H 1 8.561 0.01 . 1 . . . . 20 CYS H . 21010 1 154 . 1 1 20 20 CYS HA H 1 4.679 0.01 . 1 . . . . 20 CYS HA . 21010 1 155 . 1 1 20 20 CYS HB2 H 1 3.165 0.01 . 2 . . . . 20 CYS HB2 . 21010 1 156 . 1 1 20 20 CYS HB3 H 1 2.891 0.01 . 2 . . . . 20 CYS HB3 . 21010 1 157 . 1 1 20 20 CYS CA C 13 55.298 0.05 . 1 . . . . 20 CYS CA . 21010 1 158 . 1 1 20 20 CYS CB C 13 40.880 0.05 . 1 . . . . 20 CYS CB . 21010 1 159 . 1 1 21 21 GLY H H 1 8.612 0.01 . 1 . . . . 21 GLY H . 21010 1 160 . 1 1 21 21 GLY HA2 H 1 3.956 0.01 . 2 . . . . 21 GLY QA . 21010 1 161 . 1 1 21 21 GLY HA3 H 1 3.956 0.01 . 2 . . . . 21 GLY QA . 21010 1 162 . 1 1 21 21 GLY CA C 13 44.962 0.05 . 1 . . . . 21 GLY CA . 21010 1 163 . 1 1 22 22 ALA H H 1 8.302 0.01 . 1 . . . . 22 ALA H . 21010 1 164 . 1 1 22 22 ALA HA H 1 4.296 0.01 . 1 . . . . 22 ALA HA . 21010 1 165 . 1 1 22 22 ALA HB1 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 166 . 1 1 22 22 ALA HB2 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 167 . 1 1 22 22 ALA HB3 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 168 . 1 1 22 22 ALA CA C 13 52.091 0.05 . 1 . . . . 22 ALA CA . 21010 1 169 . 1 1 23 23 ALA H H 1 8.519 0.01 . 1 . . . . 23 ALA H . 21010 1 170 . 1 1 23 23 ALA HA H 1 4.266 0.01 . 1 . . . . 23 ALA HA . 21010 1 171 . 1 1 23 23 ALA HB1 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 172 . 1 1 23 23 ALA HB2 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 173 . 1 1 23 23 ALA HB3 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 174 . 1 1 24 24 GLY H H 1 8.433 0.01 . 1 . . . . 24 GLY H . 21010 1 175 . 1 1 24 24 GLY HA2 H 1 3.915 0.01 . 2 . . . . 24 GLY HA2 . 21010 1 176 . 1 1 24 24 GLY HA3 H 1 3.862 0.01 . 2 . . . . 24 GLY HA3 . 21010 1 177 . 1 1 24 24 GLY CA C 13 44.616 0.05 . 1 . . . . 24 GLY CA . 21010 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 21010 _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 10 _Conformer_stat_list.Conformer_selection_criteria '10 energetically equidistant across 60 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 21010 _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 _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 'torsion angle dynamics' 'NOE scale factors of 150, 150, 150, and 75 for the high temperature annealing, first and second slow-cooling periods, and energy minimization, respectively; and temperature steps of 250 and 25 K in the first and second slow-cooling periods, respectively.' . . 21010 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 . 21010 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 21010 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method . _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . upain-extended_constraints.tbl 1 $CNS . . distance NOE simple . 21010 1 stop_ save_