data_30981 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30981 _Entry.Title ; Backbone-modified variant of the B domain of Staphylococcal protein A: beta3-residues in helix 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-14 _Entry.Accession_date 2022-01-14 _Entry.Last_release_date 2022-02-03 _Entry.Original_release_date 2022-02-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 J. Santhouse J. R. . . 30981 2 J. Leung J. M.G. . . 30981 3 L. Chong L. T. . . 30981 4 W. Horne W. S. . . 30981 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30981 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30981 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 428 30981 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-24 2022-01-14 update BMRB 'update entry citation' 30981 1 . . 2022-12-20 2022-01-14 original author 'original release' 30981 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TIP 'BMRB Entry Tracking System' 30981 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30981 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36320921 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD 0353 _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 11798 _Citation.Page_last 11806 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Santhouse J. R. . . 30981 1 2 J. Leung J. M.G. . . 30981 1 3 L. Chong L. T. . . 30981 1 4 W. Horne W. S. . . 30981 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30981 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G binding protein A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30981 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30981 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; ADNKFNKEQQNAFYEILHLP NLNEXQRXAFIXSLXDDPSQ SANLLAEAKKLNDAQAPKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'B domain, residues 185-242' _Entity.Mutation G29A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6673.370 _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 . ALA . 30981 1 2 . ASP . 30981 1 3 . ASN . 30981 1 4 . LYS . 30981 1 5 . PHE . 30981 1 6 . ASN . 30981 1 7 . LYS . 30981 1 8 . GLU . 30981 1 9 . GLN . 30981 1 10 . GLN . 30981 1 11 . ASN . 30981 1 12 . ALA . 30981 1 13 . PHE . 30981 1 14 . TYR . 30981 1 15 . GLU . 30981 1 16 . ILE . 30981 1 17 . LEU . 30981 1 18 . HIS . 30981 1 19 . LEU . 30981 1 20 . PRO . 30981 1 21 . ASN . 30981 1 22 . LEU . 30981 1 23 . ASN . 30981 1 24 . GLU . 30981 1 25 . B3E . 30981 1 26 . GLN . 30981 1 27 . ARG . 30981 1 28 . B3X . 30981 1 29 . ALA . 30981 1 30 . PHE . 30981 1 31 . ILE . 30981 1 32 . B3Q . 30981 1 33 . SER . 30981 1 34 . LEU . 30981 1 35 . B3K . 30981 1 36 . ASP . 30981 1 37 . ASP . 30981 1 38 . PRO . 30981 1 39 . SER . 30981 1 40 . GLN . 30981 1 41 . SER . 30981 1 42 . ALA . 30981 1 43 . ASN . 30981 1 44 . LEU . 30981 1 45 . LEU . 30981 1 46 . ALA . 30981 1 47 . GLU . 30981 1 48 . ALA . 30981 1 49 . LYS . 30981 1 50 . LYS . 30981 1 51 . LEU . 30981 1 52 . ASN . 30981 1 53 . ASP . 30981 1 54 . ALA . 30981 1 55 . GLN . 30981 1 56 . ALA . 30981 1 57 . PRO . 30981 1 58 . LYS . 30981 1 59 . NH2 . 30981 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 . ALA 1 1 30981 1 . ASP 2 2 30981 1 . ASN 3 3 30981 1 . LYS 4 4 30981 1 . PHE 5 5 30981 1 . ASN 6 6 30981 1 . LYS 7 7 30981 1 . GLU 8 8 30981 1 . GLN 9 9 30981 1 . GLN 10 10 30981 1 . ASN 11 11 30981 1 . ALA 12 12 30981 1 . PHE 13 13 30981 1 . TYR 14 14 30981 1 . GLU 15 15 30981 1 . ILE 16 16 30981 1 . LEU 17 17 30981 1 . HIS 18 18 30981 1 . LEU 19 19 30981 1 . PRO 20 20 30981 1 . ASN 21 21 30981 1 . LEU 22 22 30981 1 . ASN 23 23 30981 1 . GLU 24 24 30981 1 . B3E 25 25 30981 1 . GLN 26 26 30981 1 . ARG 27 27 30981 1 . B3X 28 28 30981 1 . ALA 29 29 30981 1 . PHE 30 30 30981 1 . ILE 31 31 30981 1 . B3Q 32 32 30981 1 . SER 33 33 30981 1 . LEU 34 34 30981 1 . B3K 35 35 30981 1 . ASP 36 36 30981 1 . ASP 37 37 30981 1 . PRO 38 38 30981 1 . SER 39 39 30981 1 . GLN 40 40 30981 1 . SER 41 41 30981 1 . ALA 42 42 30981 1 . ASN 43 43 30981 1 . LEU 44 44 30981 1 . LEU 45 45 30981 1 . ALA 46 46 30981 1 . GLU 47 47 30981 1 . ALA 48 48 30981 1 . LYS 49 49 30981 1 . LYS 50 50 30981 1 . LEU 51 51 30981 1 . ASN 52 52 30981 1 . ASP 53 53 30981 1 . ALA 54 54 30981 1 . GLN 55 55 30981 1 . ALA 56 56 30981 1 . PRO 57 57 30981 1 . LYS 58 58 30981 1 . NH2 59 59 30981 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 30981 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 30981 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 30981 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30981 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3E _Chem_comp.Entry_ID 30981 _Chem_comp.ID B3E _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-AMINOHEXANEDIOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3E _Chem_comp.PDB_code B3E _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code B3E _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _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 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _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 V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(CC(=O)O)C(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30981 B3E C(CC(=O)O)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30981 B3E InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 InChI InChI 1.03 30981 B3E N[C@@H](CCC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30981 B3E N[CH](CCC(O)=O)CC(O)=O SMILES CACTVS 3.341 30981 B3E O=C(O)CCC(N)CC(=O)O SMILES ACDLabs 10.04 30981 B3E XABCFXXGZPWJQP-BYPYZUCNSA-N InChIKey InChI 1.03 30981 B3E 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 '(3S)-3-aminohexanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30981 B3E '(3S)-3-aminohexanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30981 B3E 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 N N . . . . -3.923 . -5.219 . 3.478 . 1.125 -1.960 0.018 1 . 30981 B3E CB CB CB CB . C . . S 0 . . . 1 N N . . . . -3.635 . -6.488 . 4.152 . 0.951 -3.339 0.484 2 . 30981 B3E CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.245 . -7.630 . 3.355 . -0.437 -3.867 0.064 3 . 30981 B3E CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.158 . -8.465 . 4.254 . -1.615 -3.035 0.586 4 . 30981 B3E CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.560 . -8.661 . 3.678 . -2.962 -3.617 0.219 5 . 30981 B3E OF2 OF2 OF2 OF2 . O . . N 0 . . . 1 N N . . . . -6.699 . -8.336 . 2.482 . -3.144 -4.607 -0.476 6 . 30981 B3E OF1 OF1 OF1 OF1 . O . . N 0 . . . 1 N N . . . . -7.497 . -9.153 . 4.407 . -3.978 -2.912 0.783 7 . 30981 B3E CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.148 . -6.708 . 4.216 . 2.081 -4.205 -0.091 8 . 30981 B3E C C C C . C . . N 0 . . . 1 N N . . . . -1.505 . -6.023 . 5.372 . 2.014 -5.633 0.387 9 . 30981 B3E O O O O . O . . N 0 . . . 1 N N . . . . -1.810 . -6.392 . 6.483 . 1.521 -5.989 1.448 10 . 30981 B3E OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.614 . -5.064 . 5.099 . 2.583 -6.478 -0.507 11 . 30981 B3E H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.989 . -4.488 . 4.157 . 1.909 -1.451 0.356 12 . 30981 B3E H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.188 . -5.010 . 2.833 . 0.358 -1.528 -0.445 13 . 30981 B3E HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.056 . -6.454 . 5.168 . 1.021 -3.334 1.578 14 . 30981 B3E HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.833 . -7.218 . 2.521 . -0.498 -3.917 -1.030 15 . 30981 B3E HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -3.439 . -8.269 . 2.964 . -0.557 -4.897 0.426 16 . 30981 B3E HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -4.699 . -9.456 . 4.385 . -1.554 -2.008 0.213 17 . 30981 B3E HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -5.267 . -7.922 . 5.204 . -1.565 -3.007 1.681 18 . 30981 B3E HOF1 HOF1 HOF1 HOF1 . H . . N 0 . . . 0 N N . . . . -8.293 . -9.225 . 3.894 . -4.877 -3.256 0.593 19 . 30981 B3E HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -1.963 . -7.788 . 4.309 . 2.048 -4.228 -1.188 20 . 30981 B3E HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.712 . -6.286 . 3.298 . 3.064 -3.799 0.180 21 . 30981 B3E HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.260 . -4.720 . 5.911 . 2.551 -7.410 -0.201 22 . 30981 B3E 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 CB N N 1 . 30981 B3E 2 . SING N H N N 2 . 30981 B3E 3 . SING N H2 N N 3 . 30981 B3E 4 . SING CB CG N N 4 . 30981 B3E 5 . SING CB CA N N 5 . 30981 B3E 6 . SING CB HB N N 6 . 30981 B3E 7 . SING CG CD N N 7 . 30981 B3E 8 . SING CG HG2 N N 8 . 30981 B3E 9 . SING CG HG3 N N 9 . 30981 B3E 10 . SING CD CE N N 10 . 30981 B3E 11 . SING CD HD2 N N 11 . 30981 B3E 12 . SING CD HD3 N N 12 . 30981 B3E 13 . DOUB CE OF2 N N 13 . 30981 B3E 14 . SING CE OF1 N N 14 . 30981 B3E 15 . SING OF1 HOF1 N N 15 . 30981 B3E 16 . SING CA C N N 16 . 30981 B3E 17 . SING CA HA1 N N 17 . 30981 B3E 18 . SING CA HA2 N N 18 . 30981 B3E 19 . SING C OXT N N 19 . 30981 B3E 20 . DOUB C O N N 20 . 30981 B3E 21 . SING OXT HXT N N 21 . 30981 B3E stop_ save_ save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 30981 _Chem_comp.ID B3K _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,7-DIAMINOHEPTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3K _Chem_comp.PDB_code B3K _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code B3K _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(CCN)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30981 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30981 B3K InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 30981 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30981 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 30981 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 30981 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 30981 B3K 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 '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30981 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30981 B3K 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 N N . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 30981 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 30981 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 30981 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 30981 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 30981 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 30981 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 30981 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 30981 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 30981 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 30981 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 30981 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 30981 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 30981 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 30981 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 30981 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 30981 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 30981 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 30981 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 30981 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 30981 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 30981 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 30981 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 30981 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 30981 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 30981 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 30981 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 30981 B3K 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 CB N N 1 . 30981 B3K 2 . SING N H N N 2 . 30981 B3K 3 . SING N H2 N N 3 . 30981 B3K 4 . SING CB CG N N 4 . 30981 B3K 5 . SING CB CA N N 5 . 30981 B3K 6 . SING CB HB N N 6 . 30981 B3K 7 . SING CG CD N N 7 . 30981 B3K 8 . SING CG HG2 N N 8 . 30981 B3K 9 . SING CG HG3 N N 9 . 30981 B3K 10 . SING CD CE N N 10 . 30981 B3K 11 . SING CD HD2 N N 11 . 30981 B3K 12 . SING CD HD3 N N 12 . 30981 B3K 13 . SING CE CF N N 13 . 30981 B3K 14 . SING CE HE2 N N 14 . 30981 B3K 15 . SING CE HE3 N N 15 . 30981 B3K 16 . SING CF NZ N N 16 . 30981 B3K 17 . SING CF HF1 N N 17 . 30981 B3K 18 . SING CF HF2 N N 18 . 30981 B3K 19 . SING NZ HNZ1 N N 19 . 30981 B3K 20 . SING NZ HNZ2 N N 20 . 30981 B3K 21 . SING CA C N N 21 . 30981 B3K 22 . SING CA HA1 N N 22 . 30981 B3K 23 . SING CA HA2 N N 23 . 30981 B3K 24 . SING C OXT N N 24 . 30981 B3K 25 . DOUB C O N N 25 . 30981 B3K 26 . SING OXT HXT N N 26 . 30981 B3K stop_ save_ save_chem_comp_B3Q _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3Q _Chem_comp.Entry_ID 30981 _Chem_comp.ID B3Q _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,6-diamino-6-oxohexanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3Q _Chem_comp.PDB_code B3Q _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code B3Q _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 (S)-beta-3-homoglutamine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 N2 O3' _Chem_comp.Formula_weight 160.171 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3G _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 C(CC(=O)N)C(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30981 B3Q C(CC(=O)N)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30981 B3Q IDNSGZOFDGAHTI-BYPYZUCNSA-N InChIKey InChI 1.03 30981 B3Q InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 InChI InChI 1.03 30981 B3Q N[C@@H](CCC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30981 B3Q N[CH](CCC(N)=O)CC(O)=O SMILES CACTVS 3.341 30981 B3Q O=C(N)CCC(N)CC(=O)O SMILES ACDLabs 10.04 30981 B3Q 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 '(3S)-3,6-diamino-6-oxo-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30981 B3Q '(3S)-3,6-diamino-6-oxohexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30981 B3Q 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 N N . . . . 16.334 . 9.288 . 18.943 . -0.715 1.289 0.926 1 . 30981 B3Q CB CB CB CB . C . . S 0 . . . 1 N N . . . . 17.012 . 9.908 . 17.849 . -0.584 0.227 -0.081 2 . 30981 B3Q CG CG CG CG . C . . N 0 . . . 1 N N . . . . 17.432 . 11.309 . 18.298 . 0.776 -0.458 0.074 3 . 30981 B3Q CA CA CA CA . C . . N 0 . . . 1 N N . . . . 18.190 . 8.993 . 17.554 . -1.699 -0.803 0.116 4 . 30981 B3Q C C C C . C . . N 0 . . . 1 N N . . . . 17.903 . 7.821 . 16.615 . -3.033 -0.157 -0.156 5 . 30981 B3Q O O O O . O . . N 0 . . . 1 N N . . . . 17.599 . 8.016 . 15.451 . -3.086 1.007 -0.475 6 . 30981 B3Q HN HN HN HN . H . . N 0 . . . 1 N N . . . . 16.977 . 9.143 . 19.695 . -0.646 0.912 1.859 7 . 30981 B3Q HB HB HB HB . H . . N 0 . . . 1 N N . . . . 16.407 . 10.034 . 16.939 . -0.662 0.660 -1.078 8 . 30981 B3Q HG HG HG HG . H . . N 0 . . . 1 N N . . . . 17.036 . 11.504 . 19.305 . 0.889 -0.813 1.098 9 . 30981 B3Q HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 18.530 . 11.373 . 18.314 . 0.837 -1.302 -0.613 10 . 30981 B3Q HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.974 . 9.606 . 17.085 . -1.550 -1.635 -0.572 11 . 30981 B3Q HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 18.475 . 8.546 . 18.518 . -1.676 -1.171 1.142 12 . 30981 B3Q HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 15.588 . 9.879 . 19.251 . -0.029 2.014 0.777 13 . 30981 B3Q CD CD CD CD . C . . N 0 . . . 1 N N . . . . 16.874 . 12.357 . 17.317 . 1.889 0.542 -0.246 14 . 30981 B3Q OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.993 . 6.482 . 17.108 . -4.161 -0.876 -0.045 15 . 30981 B3Q CE CE CE CE . C . . N 0 . . . 1 N N . . . . 16.435 . 13.182 . 17.878 . 3.228 -0.132 -0.094 16 . 30981 B3Q H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 17.689 . 12.737 . 16.684 . 1.776 0.897 -1.270 17 . 30981 B3Q H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 16.103 . 11.893 . 16.684 . 1.827 1.386 0.441 18 . 30981 B3Q HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.788 . 5.872 . 16.409 . -4.993 -0.418 -0.229 19 . 30981 B3Q NF2 NF2 NF2 NF2 . N . . N 0 . . . 1 N N . . . . 17.012 . 14.107 . 17.878 . 4.361 0.560 -0.326 20 . 30981 B3Q OF1 OF1 OF1 OF1 . O . . N 0 . . . 1 N N . . . . 15.006 . 13.231 . 17.878 . 3.286 -1.298 0.238 21 . 30981 B3Q H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 16.649 . 14.892 . 18.380 . 4.315 1.492 -0.590 22 . 30981 B3Q H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 17.882 . 14.169 . 17.389 . 5.223 0.126 -0.228 23 . 30981 B3Q 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 HN N N 1 . 30981 B3Q 2 . SING N HNA N N 2 . 30981 B3Q 3 . SING CB N N N 3 . 30981 B3Q 4 . SING CB CG N N 4 . 30981 B3Q 5 . SING CG HG N N 5 . 30981 B3Q 6 . SING CG HGA N N 6 . 30981 B3Q 7 . SING CG CD N N 7 . 30981 B3Q 8 . SING CA CB N N 8 . 30981 B3Q 9 . SING CA HA N N 9 . 30981 B3Q 10 . SING C CA N N 10 . 30981 B3Q 11 . SING C OXT N N 11 . 30981 B3Q 12 . DOUB O C N N 12 . 30981 B3Q 13 . SING HB CB N N 13 . 30981 B3Q 14 . SING HAA CA N N 14 . 30981 B3Q 15 . SING CD CE N N 15 . 30981 B3Q 16 . SING CD H8 N N 16 . 30981 B3Q 17 . SING CD H9 N N 17 . 30981 B3Q 18 . SING OXT HXT N N 18 . 30981 B3Q 19 . SING CE NF2 N N 19 . 30981 B3Q 20 . DOUB CE OF1 N N 20 . 30981 B3Q 21 . SING NF2 H11 N N 21 . 30981 B3Q 22 . SING NF2 H12 N N 22 . 30981 B3Q stop_ save_ save_chem_comp_B3X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3X _Chem_comp.Entry_ID 30981 _Chem_comp.ID B3X _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3X _Chem_comp.PDB_code B3X _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code B3X _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASN _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 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(C(CC(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30981 B3X C([C@@H](CC(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30981 B3X InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 30981 B3X N[C@@H](CC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30981 B3X N[CH](CC(N)=O)CC(O)=O SMILES CACTVS 3.341 30981 B3X O=C(N)CC(N)CC(=O)O SMILES ACDLabs 10.04 30981 B3X XOYSDPUJMJWCBH-VKHMYHEASA-N InChIKey InChI 1.03 30981 B3X 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 '(3S)-3,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30981 B3X '(3S)-3,5-diamino-5-oxopentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30981 B3X 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 OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . -5.125 . -9.871 . 19.976 . -1.020 -2.900 0.220 1 . 30981 B3X CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.304 . -9.526 . 19.167 . -0.885 -1.746 -0.176 2 . 30981 B3X NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 N N . . . . -4.581 . -9.434 . 17.854 . -1.904 -1.009 -0.737 3 . 30981 B3X CG CG CG CG . C . . N 0 . . . 1 N N . . . . -2.897 . -9.234 . 19.649 . 0.436 -0.995 -0.152 4 . 30981 B3X CB CB CB CB . C . . S 0 . . . 1 N N . . . . -2.801 . -7.909 . 20.465 . 1.343 -1.371 1.031 5 . 30981 B3X N N N N . N . . N 0 . . . 1 N N . . . . -3.455 . -6.848 . 19.718 . 0.607 -1.105 2.273 6 . 30981 B3X CA CA CA CA . C . . N 0 . . . 1 N N . . . . -1.352 . -7.543 . 20.669 . 2.637 -0.544 1.073 7 . 30981 B3X C C C C . C . . N 0 . . . 1 N N . . . . -1.154 . -6.646 . 21.864 . 3.516 -0.777 -0.130 8 . 30981 B3X O O O O . O . . N 0 . . . 1 N N . . . . -1.300 . -7.114 . 22.989 . 3.628 -1.860 -0.692 9 . 30981 B3X OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.828 . -5.391 . 21.624 . 4.190 0.333 -0.518 10 . 30981 B3X HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 N N . . . . -3.742 . -9.166 . 17.380 . -1.719 -0.066 -1.065 11 . 30981 B3X HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 N N . . . . -5.469 . -9.603 . 17.427 . -2.838 -1.396 -0.828 12 . 30981 B3X HG3 HG3 HG3 1HG . H . . N 0 . . . 1 N N . . . . -2.572 . -10.063 . 20.295 . 0.928 -1.247 -1.102 13 . 30981 B3X HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -2.257 . -9.126 . 18.761 . 0.250 0.086 -0.165 14 . 30981 B3X HB HB HB HB . H . . N 0 . . . 1 N N . . . . -3.287 . -8.042 . 21.443 . 1.587 -2.439 0.999 15 . 30981 B3X H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.605 . -6.062 . 20.317 . -0.091 -1.758 2.544 16 . 30981 B3X H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -2.876 . -6.576 . 18.950 . 0.691 -0.200 2.675 17 . 30981 B3X HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -0.776 . -8.467 . 20.825 . 3.198 -0.726 1.998 18 . 30981 B3X HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.011 . -6.999 . 19.776 . 2.411 0.531 1.076 19 . 30981 B3X HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.729 . -4.926 . 22.447 . 4.784 0.221 -1.289 20 . 30981 B3X 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 OE1 CD N N 1 . 30981 B3X 2 . SING CD NE2 N N 2 . 30981 B3X 3 . SING CD CG N N 3 . 30981 B3X 4 . SING NE2 HE21 N N 4 . 30981 B3X 5 . SING NE2 HE22 N N 5 . 30981 B3X 6 . SING CG CB N N 6 . 30981 B3X 7 . SING CG HG3 N N 7 . 30981 B3X 8 . SING CG HG2 N N 8 . 30981 B3X 9 . SING CB N N N 9 . 30981 B3X 10 . SING CB CA N N 10 . 30981 B3X 11 . SING CB HB N N 11 . 30981 B3X 12 . SING N H N N 12 . 30981 B3X 13 . SING N H2 N N 13 . 30981 B3X 14 . SING CA C N N 14 . 30981 B3X 15 . SING CA HA1 N N 15 . 30981 B3X 16 . SING CA HA2 N N 16 . 30981 B3X 17 . SING C OXT N N 17 . 30981 B3X 18 . DOUB C O N N 18 . 30981 B3X 19 . SING OXT HXT N N 19 . 30981 B3X stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30981 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 30981 NH2 N SMILES ACDLabs 10.04 30981 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30981 NH2 [NH2] SMILES CACTVS 3.341 30981 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30981 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30981 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30981 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 30981 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30981 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30981 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30981 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 N N 1 . 30981 NH2 2 . SING N HN2 N N 2 . 30981 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30981 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM B Domain of Staphylococcal protein A: beta3-E25, beta3-N27, beta3-Q32, beta3-K35, 0.2 mM DSS, 90% H2O/10% D2O' _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 'B Domain of Staphylococcal protein A: beta3-E25, beta3-N27, beta3-Q32, beta3-K35' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30981 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30981 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30981 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 10 . mM 30981 1 pH 5 . pH* 30981 1 pressure 1 . atm 30981 1 temperature 283 . K 30981 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30981 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30981 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30981 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30981 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 30981 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30981 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30981 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30981 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30981 3 'structure calculation' . 30981 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30981 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30981 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 30981 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 30981 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30981 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30981 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30981 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30981 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30981 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30981 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30981 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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' . . . 30981 1 2 '2D 1H-1H NOESY' . . . 30981 1 3 '2D 1H-1H COSY' . . . 30981 1 4 '2D DQF-COSY' . . . 30981 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ALA HA H 1 4.088 0.001 . 1 . . . . A 1 ALA HA . 30981 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.521 0.000 . 1 . . . . A 1 ALA HB1 . 30981 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.521 0.000 . 1 . . . . A 1 ALA HB2 . 30981 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.521 0.000 . 1 . . . . A 1 ALA HB3 . 30981 1 5 . 1 . 1 2 2 ASP H H 1 8.789 0.001 . 1 . . . . A 2 ASP H . 30981 1 6 . 1 . 1 2 2 ASP HA H 1 4.625 0.000 . 1 . . . . A 2 ASP HA . 30981 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.581 0.002 . 2 . . . . A 2 ASP HB2 . 30981 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.703 0.002 . 2 . . . . A 2 ASP HB3 . 30981 1 9 . 1 . 1 3 3 ASN H H 1 8.582 0.001 . 1 . . . . A 3 ASN H . 30981 1 10 . 1 . 1 3 3 ASN HA H 1 4.627 0.000 . 1 . . . . A 3 ASN HA . 30981 1 11 . 1 . 1 3 3 ASN HB2 H 1 2.668 0.000 . 1 . . . . A 3 ASN HB2 . 30981 1 12 . 1 . 1 3 3 ASN HB3 H 1 2.668 0.000 . 1 . . . . A 3 ASN HB3 . 30981 1 13 . 1 . 1 3 3 ASN HD21 H 1 6.971 0.000 . 2 . . . . A 3 ASN HD21 . 30981 1 14 . 1 . 1 3 3 ASN HD22 H 1 7.664 0.000 . 2 . . . . A 3 ASN HD22 . 30981 1 15 . 1 . 1 4 4 LYS H H 1 8.437 0.001 . 1 . . . . A 4 LYS H . 30981 1 16 . 1 . 1 4 4 LYS HA H 1 4.191 0.002 . 1 . . . . A 4 LYS HA . 30981 1 17 . 1 . 1 4 4 LYS HB2 H 1 1.674 0.000 . 2 . . . . A 4 LYS HB2 . 30981 1 18 . 1 . 1 4 4 LYS HB3 H 1 1.726 0.000 . 2 . . . . A 4 LYS HB3 . 30981 1 19 . 1 . 1 4 4 LYS HG2 H 1 1.279 0.003 . 1 . . . . A 4 LYS HG2 . 30981 1 20 . 1 . 1 4 4 LYS HG3 H 1 1.279 0.003 . 1 . . . . A 4 LYS HG3 . 30981 1 21 . 1 . 1 4 4 LYS HD2 H 1 1.621 0.004 . 1 . . . . A 4 LYS HD2 . 30981 1 22 . 1 . 1 4 4 LYS HD3 H 1 1.621 0.004 . 1 . . . . A 4 LYS HD3 . 30981 1 23 . 1 . 1 4 4 LYS HE2 H 1 2.950 0.002 . 1 . . . . A 4 LYS HE2 . 30981 1 24 . 1 . 1 4 4 LYS HE3 H 1 2.950 0.002 . 1 . . . . A 4 LYS HE3 . 30981 1 25 . 1 . 1 5 5 PHE H H 1 8.335 0.004 . 1 . . . . A 5 PHE H . 30981 1 26 . 1 . 1 5 5 PHE HA H 1 4.970 0.000 . 1 . . . . A 5 PHE HA . 30981 1 27 . 1 . 1 5 5 PHE HB2 H 1 3.035 0.003 . 2 . . . . A 5 PHE HB2 . 30981 1 28 . 1 . 1 5 5 PHE HB3 H 1 3.363 0.002 . 2 . . . . A 5 PHE HB3 . 30981 1 29 . 1 . 1 5 5 PHE HD1 H 1 7.181 0.000 . 1 . . . . A 5 PHE HD1 . 30981 1 30 . 1 . 1 5 5 PHE HD2 H 1 7.181 0.000 . 1 . . . . A 5 PHE HD2 . 30981 1 31 . 1 . 1 5 5 PHE HE1 H 1 7.098 0.002 . 1 . . . . A 5 PHE HE1 . 30981 1 32 . 1 . 1 5 5 PHE HE2 H 1 7.098 0.002 . 1 . . . . A 5 PHE HE2 . 30981 1 33 . 1 . 1 5 5 PHE HZ H 1 7.041 0.001 . 1 . . . . A 5 PHE HZ . 30981 1 34 . 1 . 1 6 6 ASN H H 1 8.349 0.001 . 1 . . . . A 6 ASN H . 30981 1 35 . 1 . 1 6 6 ASN HA H 1 4.702 0.000 . 1 . . . . A 6 ASN HA . 30981 1 36 . 1 . 1 6 6 ASN HB2 H 1 2.923 0.000 . 2 . . . . A 6 ASN HB2 . 30981 1 37 . 1 . 1 6 6 ASN HB3 H 1 3.211 0.004 . 2 . . . . A 6 ASN HB3 . 30981 1 38 . 1 . 1 6 6 ASN HD21 H 1 7.012 0.000 . 2 . . . . A 6 ASN HD21 . 30981 1 39 . 1 . 1 6 6 ASN HD22 H 1 7.617 0.000 . 2 . . . . A 6 ASN HD22 . 30981 1 40 . 1 . 1 7 7 LYS H H 1 8.464 0.000 . 1 . . . . A 7 LYS H . 30981 1 41 . 1 . 1 7 7 LYS HA H 1 3.992 0.001 . 1 . . . . A 7 LYS HA . 30981 1 42 . 1 . 1 7 7 LYS HB2 H 1 1.823 0.000 . 2 . . . . A 7 LYS HB2 . 30981 1 43 . 1 . 1 7 7 LYS HB3 H 1 1.877 0.000 . 2 . . . . A 7 LYS HB3 . 30981 1 44 . 1 . 1 7 7 LYS HG2 H 1 1.419 0.000 . 2 . . . . A 7 LYS HG2 . 30981 1 45 . 1 . 1 7 7 LYS HG3 H 1 1.515 0.000 . 2 . . . . A 7 LYS HG3 . 30981 1 46 . 1 . 1 7 7 LYS HD2 H 1 1.712 0.005 . 1 . . . . A 7 LYS HD2 . 30981 1 47 . 1 . 1 7 7 LYS HD3 H 1 1.712 0.005 . 1 . . . . A 7 LYS HD3 . 30981 1 48 . 1 . 1 7 7 LYS HE2 H 1 3.008 0.001 . 1 . . . . A 7 LYS HE2 . 30981 1 49 . 1 . 1 7 7 LYS HE3 H 1 3.008 0.001 . 1 . . . . A 7 LYS HE3 . 30981 1 50 . 1 . 1 8 8 GLU H H 1 8.410 0.000 . 1 . . . . A 8 GLU H . 30981 1 51 . 1 . 1 8 8 GLU HA H 1 4.114 0.001 . 1 . . . . A 8 GLU HA . 30981 1 52 . 1 . 1 8 8 GLU HB2 H 1 2.074 0.001 . 2 . . . . A 8 GLU HB2 . 30981 1 53 . 1 . 1 8 8 GLU HB3 H 1 2.143 0.001 . 2 . . . . A 8 GLU HB3 . 30981 1 54 . 1 . 1 8 8 GLU HG2 H 1 2.370 0.000 . 1 . . . . A 8 GLU HG2 . 30981 1 55 . 1 . 1 8 8 GLU HG3 H 1 2.370 0.000 . 1 . . . . A 8 GLU HG3 . 30981 1 56 . 1 . 1 9 9 GLN H H 1 8.566 0.000 . 1 . . . . A 9 GLN H . 30981 1 57 . 1 . 1 9 9 GLN HA H 1 3.931 0.003 . 1 . . . . A 9 GLN HA . 30981 1 58 . 1 . 1 9 9 GLN HB2 H 1 2.113 0.000 . 2 . . . . A 9 GLN HB2 . 30981 1 59 . 1 . 1 9 9 GLN HB3 H 1 2.379 0.000 . 2 . . . . A 9 GLN HB3 . 30981 1 60 . 1 . 1 9 9 GLN HG2 H 1 2.492 0.000 . 1 . . . . A 9 GLN HG2 . 30981 1 61 . 1 . 1 9 9 GLN HG3 H 1 2.492 0.000 . 1 . . . . A 9 GLN HG3 . 30981 1 62 . 1 . 1 9 9 GLN HE21 H 1 6.979 0.000 . 2 . . . . A 9 GLN HE21 . 30981 1 63 . 1 . 1 9 9 GLN HE22 H 1 7.415 0.000 . 2 . . . . A 9 GLN HE22 . 30981 1 64 . 1 . 1 10 10 GLN H H 1 8.598 0.000 . 1 . . . . A 10 GLN H . 30981 1 65 . 1 . 1 10 10 GLN HA H 1 4.048 0.003 . 1 . . . . A 10 GLN HA . 30981 1 66 . 1 . 1 10 10 GLN HB2 H 1 2.215 0.000 . 1 . . . . A 10 GLN HB2 . 30981 1 67 . 1 . 1 10 10 GLN HB3 H 1 2.215 0.000 . 1 . . . . A 10 GLN HB3 . 30981 1 68 . 1 . 1 10 10 GLN HG2 H 1 2.482 0.000 . 1 . . . . A 10 GLN HG2 . 30981 1 69 . 1 . 1 10 10 GLN HG3 H 1 2.482 0.000 . 1 . . . . A 10 GLN HG3 . 30981 1 70 . 1 . 1 10 10 GLN HE21 H 1 7.067 0.000 . 2 . . . . A 10 GLN HE21 . 30981 1 71 . 1 . 1 10 10 GLN HE22 H 1 7.414 0.000 . 2 . . . . A 10 GLN HE22 . 30981 1 72 . 1 . 1 11 11 ASN H H 1 8.377 0.001 . 1 . . . . A 11 ASN H . 30981 1 73 . 1 . 1 11 11 ASN HA H 1 4.626 0.001 . 1 . . . . A 11 ASN HA . 30981 1 74 . 1 . 1 11 11 ASN HB2 H 1 2.910 0.002 . 1 . . . . A 11 ASN HB2 . 30981 1 75 . 1 . 1 11 11 ASN HB3 H 1 2.910 0.002 . 1 . . . . A 11 ASN HB3 . 30981 1 76 . 1 . 1 11 11 ASN HD21 H 1 7.154 0.000 . 2 . . . . A 11 ASN HD21 . 30981 1 77 . 1 . 1 11 11 ASN HD22 H 1 7.851 0.000 . 2 . . . . A 11 ASN HD22 . 30981 1 78 . 1 . 1 12 12 ALA H H 1 8.064 0.000 . 1 . . . . A 12 ALA H . 30981 1 79 . 1 . 1 12 12 ALA HA H 1 4.098 0.001 . 1 . . . . A 12 ALA HA . 30981 1 80 . 1 . 1 12 12 ALA HB1 H 1 1.498 0.000 . 1 . . . . A 12 ALA HB1 . 30981 1 81 . 1 . 1 12 12 ALA HB2 H 1 1.498 0.000 . 1 . . . . A 12 ALA HB2 . 30981 1 82 . 1 . 1 12 12 ALA HB3 H 1 1.498 0.000 . 1 . . . . A 12 ALA HB3 . 30981 1 83 . 1 . 1 13 13 PHE H H 1 8.322 0.000 . 1 . . . . A 13 PHE H . 30981 1 84 . 1 . 1 13 13 PHE HA H 1 3.903 0.000 . 1 . . . . A 13 PHE HA . 30981 1 85 . 1 . 1 13 13 PHE HB2 H 1 3.071 0.000 . 2 . . . . A 13 PHE HB2 . 30981 1 86 . 1 . 1 13 13 PHE HB3 H 1 3.333 0.000 . 2 . . . . A 13 PHE HB3 . 30981 1 87 . 1 . 1 13 13 PHE HD1 H 1 7.076 0.000 . 1 . . . . A 13 PHE HD1 . 30981 1 88 . 1 . 1 13 13 PHE HD2 H 1 7.076 0.000 . 1 . . . . A 13 PHE HD2 . 30981 1 89 . 1 . 1 13 13 PHE HE1 H 1 7.372 0.000 . 1 . . . . A 13 PHE HE1 . 30981 1 90 . 1 . 1 13 13 PHE HE2 H 1 7.372 0.000 . 1 . . . . A 13 PHE HE2 . 30981 1 91 . 1 . 1 14 14 TYR H H 1 8.281 0.000 . 1 . . . . A 14 TYR H . 30981 1 92 . 1 . 1 14 14 TYR HA H 1 3.763 0.001 . 1 . . . . A 14 TYR HA . 30981 1 93 . 1 . 1 14 14 TYR HB2 H 1 3.199 0.000 . 1 . . . . A 14 TYR HB2 . 30981 1 94 . 1 . 1 14 14 TYR HB3 H 1 3.199 0.000 . 1 . . . . A 14 TYR HB3 . 30981 1 95 . 1 . 1 14 14 TYR HD1 H 1 7.131 0.000 . 1 . . . . A 14 TYR HD1 . 30981 1 96 . 1 . 1 14 14 TYR HD2 H 1 7.131 0.000 . 1 . . . . A 14 TYR HD2 . 30981 1 97 . 1 . 1 14 14 TYR HE1 H 1 6.746 0.000 . 1 . . . . A 14 TYR HE1 . 30981 1 98 . 1 . 1 14 14 TYR HE2 H 1 6.746 0.000 . 1 . . . . A 14 TYR HE2 . 30981 1 99 . 1 . 1 15 15 GLU H H 1 8.519 0.000 . 1 . . . . A 15 GLU H . 30981 1 100 . 1 . 1 15 15 GLU HA H 1 4.006 0.001 . 1 . . . . A 15 GLU HA . 30981 1 101 . 1 . 1 15 15 GLU HB2 H 1 1.994 0.000 . 2 . . . . A 15 GLU HB2 . 30981 1 102 . 1 . 1 15 15 GLU HB3 H 1 2.145 0.000 . 2 . . . . A 15 GLU HB3 . 30981 1 103 . 1 . 1 15 15 GLU HG2 H 1 2.220 0.001 . 2 . . . . A 15 GLU HG2 . 30981 1 104 . 1 . 1 15 15 GLU HG3 H 1 2.526 0.000 . 2 . . . . A 15 GLU HG3 . 30981 1 105 . 1 . 1 16 16 ILE H H 1 8.603 0.000 . 1 . . . . A 16 ILE H . 30981 1 106 . 1 . 1 16 16 ILE HA H 1 3.366 0.003 . 1 . . . . A 16 ILE HA . 30981 1 107 . 1 . 1 16 16 ILE HB H 1 1.724 0.001 . 1 . . . . A 16 ILE HB . 30981 1 108 . 1 . 1 16 16 ILE HG12 H 1 1.967 0.000 . 1 . . . . A 16 ILE HG12 . 30981 1 109 . 1 . 1 16 16 ILE HG13 H 1 1.967 0.000 . 1 . . . . A 16 ILE HG13 . 30981 1 110 . 1 . 1 16 16 ILE HG21 H 1 0.717 0.001 . 1 . . . . A 16 ILE HG21 . 30981 1 111 . 1 . 1 16 16 ILE HG22 H 1 0.717 0.001 . 1 . . . . A 16 ILE HG22 . 30981 1 112 . 1 . 1 16 16 ILE HG23 H 1 0.717 0.001 . 1 . . . . A 16 ILE HG23 . 30981 1 113 . 1 . 1 16 16 ILE HD11 H 1 0.563 0.001 . 1 . . . . A 16 ILE HD11 . 30981 1 114 . 1 . 1 16 16 ILE HD12 H 1 0.563 0.001 . 1 . . . . A 16 ILE HD12 . 30981 1 115 . 1 . 1 16 16 ILE HD13 H 1 0.563 0.001 . 1 . . . . A 16 ILE HD13 . 30981 1 116 . 1 . 1 17 17 LEU H H 1 8.211 0.000 . 1 . . . . A 17 LEU H . 30981 1 117 . 1 . 1 17 17 LEU HA H 1 3.654 0.001 . 1 . . . . A 17 LEU HA . 30981 1 118 . 1 . 1 17 17 LEU HB2 H 1 1.048 0.002 . 2 . . . . A 17 LEU HB2 . 30981 1 119 . 1 . 1 17 17 LEU HB3 H 1 1.255 0.002 . 2 . . . . A 17 LEU HB3 . 30981 1 120 . 1 . 1 17 17 LEU HG H 1 1.032 0.000 . 1 . . . . A 17 LEU HG . 30981 1 121 . 1 . 1 17 17 LEU HD11 H 1 0.479 0.001 . 2 . . . . A 17 LEU HD11 . 30981 1 122 . 1 . 1 17 17 LEU HD12 H 1 0.479 0.001 . 2 . . . . A 17 LEU HD12 . 30981 1 123 . 1 . 1 17 17 LEU HD13 H 1 0.479 0.001 . 2 . . . . A 17 LEU HD13 . 30981 1 124 . 1 . 1 17 17 LEU HD21 H 1 0.609 0.000 . 2 . . . . A 17 LEU HD21 . 30981 1 125 . 1 . 1 17 17 LEU HD22 H 1 0.609 0.000 . 2 . . . . A 17 LEU HD22 . 30981 1 126 . 1 . 1 17 17 LEU HD23 H 1 0.609 0.000 . 2 . . . . A 17 LEU HD23 . 30981 1 127 . 1 . 1 18 18 HIS H H 1 7.077 0.001 . 1 . . . . A 18 HIS H . 30981 1 128 . 1 . 1 18 18 HIS HA H 1 4.472 0.001 . 1 . . . . A 18 HIS HA . 30981 1 129 . 1 . 1 18 18 HIS HB2 H 1 2.775 0.002 . 2 . . . . A 18 HIS HB2 . 30981 1 130 . 1 . 1 18 18 HIS HB3 H 1 3.445 0.001 . 2 . . . . A 18 HIS HB3 . 30981 1 131 . 1 . 1 18 18 HIS HD2 H 1 6.962 0.000 . 1 . . . . A 18 HIS HD2 . 30981 1 132 . 1 . 1 18 18 HIS HE1 H 1 8.288 0.000 . 1 . . . . A 18 HIS HE1 . 30981 1 133 . 1 . 1 19 19 LEU H H 1 7.141 0.000 . 1 . . . . A 19 LEU H . 30981 1 134 . 1 . 1 19 19 LEU HA H 1 4.493 0.001 . 1 . . . . A 19 LEU HA . 30981 1 135 . 1 . 1 19 19 LEU HB2 H 1 1.373 0.000 . 2 . . . . A 19 LEU HB2 . 30981 1 136 . 1 . 1 19 19 LEU HB3 H 1 1.624 0.000 . 2 . . . . A 19 LEU HB3 . 30981 1 137 . 1 . 1 19 19 LEU HG H 1 2.202 0.003 . 1 . . . . A 19 LEU HG . 30981 1 138 . 1 . 1 19 19 LEU HD11 H 1 0.658 0.002 . 2 . . . . A 19 LEU HD11 . 30981 1 139 . 1 . 1 19 19 LEU HD12 H 1 0.658 0.002 . 2 . . . . A 19 LEU HD12 . 30981 1 140 . 1 . 1 19 19 LEU HD13 H 1 0.658 0.002 . 2 . . . . A 19 LEU HD13 . 30981 1 141 . 1 . 1 19 19 LEU HD21 H 1 0.852 0.001 . 2 . . . . A 19 LEU HD21 . 30981 1 142 . 1 . 1 19 19 LEU HD22 H 1 0.852 0.001 . 2 . . . . A 19 LEU HD22 . 30981 1 143 . 1 . 1 19 19 LEU HD23 H 1 0.852 0.001 . 2 . . . . A 19 LEU HD23 . 30981 1 144 . 1 . 1 20 20 PRO HA H 1 4.449 0.003 . 1 . . . . A 20 PRO HA . 30981 1 145 . 1 . 1 20 20 PRO HB2 H 1 1.984 0.000 . 2 . . . . A 20 PRO HB2 . 30981 1 146 . 1 . 1 20 20 PRO HB3 H 1 2.309 0.000 . 2 . . . . A 20 PRO HB3 . 30981 1 147 . 1 . 1 20 20 PRO HG2 H 1 2.182 0.001 . 1 . . . . A 20 PRO HG2 . 30981 1 148 . 1 . 1 20 20 PRO HG3 H 1 2.182 0.001 . 1 . . . . A 20 PRO HG3 . 30981 1 149 . 1 . 1 20 20 PRO HD2 H 1 3.813 0.001 . 2 . . . . A 20 PRO HD2 . 30981 1 150 . 1 . 1 20 20 PRO HD3 H 1 4.078 0.000 . 2 . . . . A 20 PRO HD3 . 30981 1 151 . 1 . 1 21 21 ASN H H 1 8.993 0.000 . 1 . . . . A 21 ASN H . 30981 1 152 . 1 . 1 21 21 ASN HA H 1 5.002 0.000 . 1 . . . . A 21 ASN HA . 30981 1 153 . 1 . 1 21 21 ASN HB2 H 1 2.903 0.000 . 1 . . . . A 21 ASN HB2 . 30981 1 154 . 1 . 1 21 21 ASN HB3 H 1 2.903 0.000 . 1 . . . . A 21 ASN HB3 . 30981 1 155 . 1 . 1 21 21 ASN HD21 H 1 7.008 0.000 . 2 . . . . A 21 ASN HD21 . 30981 1 156 . 1 . 1 21 21 ASN HD22 H 1 7.587 0.000 . 2 . . . . A 21 ASN HD22 . 30981 1 157 . 1 . 1 22 22 LEU H H 1 6.502 0.002 . 1 . . . . A 22 LEU H . 30981 1 158 . 1 . 1 22 22 LEU HA H 1 4.385 0.002 . 1 . . . . A 22 LEU HA . 30981 1 159 . 1 . 1 22 22 LEU HB2 H 1 1.534 0.001 . 2 . . . . A 22 LEU HB2 . 30981 1 160 . 1 . 1 22 22 LEU HB3 H 1 1.628 0.000 . 2 . . . . A 22 LEU HB3 . 30981 1 161 . 1 . 1 22 22 LEU HG H 1 1.628 0.003 . 1 . . . . A 22 LEU HG . 30981 1 162 . 1 . 1 22 22 LEU HD11 H 1 0.843 0.000 . 2 . . . . A 22 LEU HD11 . 30981 1 163 . 1 . 1 22 22 LEU HD12 H 1 0.843 0.000 . 2 . . . . A 22 LEU HD12 . 30981 1 164 . 1 . 1 22 22 LEU HD13 H 1 0.843 0.000 . 2 . . . . A 22 LEU HD13 . 30981 1 165 . 1 . 1 22 22 LEU HD21 H 1 0.903 0.001 . 2 . . . . A 22 LEU HD21 . 30981 1 166 . 1 . 1 22 22 LEU HD22 H 1 0.903 0.001 . 2 . . . . A 22 LEU HD22 . 30981 1 167 . 1 . 1 22 22 LEU HD23 H 1 0.903 0.001 . 2 . . . . A 22 LEU HD23 . 30981 1 168 . 1 . 1 23 23 ASN H H 1 8.591 0.000 . 1 . . . . A 23 ASN H . 30981 1 169 . 1 . 1 23 23 ASN HA H 1 4.950 0.001 . 1 . . . . A 23 ASN HA . 30981 1 170 . 1 . 1 23 23 ASN HB2 H 1 2.771 0.000 . 2 . . . . A 23 ASN HB2 . 30981 1 171 . 1 . 1 23 23 ASN HB3 H 1 3.213 0.001 . 2 . . . . A 23 ASN HB3 . 30981 1 172 . 1 . 1 23 23 ASN HD21 H 1 7.179 0.000 . 2 . . . . A 23 ASN HD21 . 30981 1 173 . 1 . 1 23 23 ASN HD22 H 1 7.835 0.000 . 2 . . . . A 23 ASN HD22 . 30981 1 174 . 1 . 1 24 24 GLU H H 1 8.662 0.000 . 1 . . . . A 24 GLU H . 30981 1 175 . 1 . 1 24 24 GLU HA H 1 4.059 0.001 . 1 . . . . A 24 GLU HA . 30981 1 176 . 1 . 1 24 24 GLU HB2 H 1 1.969 0.000 . 1 . . . . A 24 GLU HB2 . 30981 1 177 . 1 . 1 24 24 GLU HB3 H 1 1.969 0.000 . 1 . . . . A 24 GLU HB3 . 30981 1 178 . 1 . 1 24 24 GLU HG2 H 1 2.497 0.000 . 1 . . . . A 24 GLU HG2 . 30981 1 179 . 1 . 1 24 24 GLU HG3 H 1 2.497 0.000 . 1 . . . . A 24 GLU HG3 . 30981 1 180 . 1 . 1 25 25 B3E H H 1 7.739 0.001 . 1 . . . . A 25 B3E H . 30981 1 181 . 1 . 1 25 25 B3E HA1 H 1 2.331 0.000 . 2 . . . . A 25 B3E HA1 . 30981 1 182 . 1 . 1 25 25 B3E HA2 H 1 2.622 0.000 . 2 . . . . A 25 B3E HA2 . 30981 1 183 . 1 . 1 25 25 B3E HB H 1 4.346 0.001 . 1 . . . . A 25 B3E HB . 30981 1 184 . 1 . 1 25 25 B3E HD2 H 1 1.977 0.000 . 2 . . . . A 25 B3E HD2 . 30981 1 185 . 1 . 1 25 25 B3E HD3 H 1 2.237 0.000 . 2 . . . . A 25 B3E HD3 . 30981 1 186 . 1 . 1 25 25 B3E HG2 H 1 1.747 0.000 . 2 . . . . A 25 B3E HG2 . 30981 1 187 . 1 . 1 25 25 B3E HG3 H 1 1.917 0.000 . 2 . . . . A 25 B3E HG3 . 30981 1 188 . 1 . 1 26 26 GLN H H 1 8.598 0.000 . 1 . . . . A 26 GLN H . 30981 1 189 . 1 . 1 26 26 GLN HA H 1 3.855 0.001 . 1 . . . . A 26 GLN HA . 30981 1 190 . 1 . 1 26 26 GLN HB2 H 1 2.003 0.000 . 2 . . . . A 26 GLN HB2 . 30981 1 191 . 1 . 1 26 26 GLN HB3 H 1 2.682 0.000 . 2 . . . . A 26 GLN HB3 . 30981 1 192 . 1 . 1 26 26 GLN HG2 H 1 2.587 0.000 . 1 . . . . A 26 GLN HG2 . 30981 1 193 . 1 . 1 26 26 GLN HG3 H 1 2.587 0.000 . 1 . . . . A 26 GLN HG3 . 30981 1 194 . 1 . 1 26 26 GLN HE21 H 1 8.438 0.000 . 2 . . . . A 26 GLN HE21 . 30981 1 195 . 1 . 1 26 26 GLN HE22 H 1 7.774 0.000 . 2 . . . . A 26 GLN HE22 . 30981 1 196 . 1 . 1 27 27 ARG H H 1 8.701 0.000 . 1 . . . . A 27 ARG H . 30981 1 197 . 1 . 1 27 27 ARG HA H 1 3.720 0.002 . 1 . . . . A 27 ARG HA . 30981 1 198 . 1 . 1 27 27 ARG HB2 H 1 1.747 0.000 . 2 . . . . A 27 ARG HB2 . 30981 1 199 . 1 . 1 27 27 ARG HB3 H 1 1.813 0.000 . 2 . . . . A 27 ARG HB3 . 30981 1 200 . 1 . 1 27 27 ARG HG2 H 1 1.364 0.000 . 2 . . . . A 27 ARG HG2 . 30981 1 201 . 1 . 1 27 27 ARG HG3 H 1 1.634 0.000 . 2 . . . . A 27 ARG HG3 . 30981 1 202 . 1 . 1 27 27 ARG HD2 H 1 3.180 0.000 . 2 . . . . A 27 ARG HD2 . 30981 1 203 . 1 . 1 27 27 ARG HD3 H 1 3.500 0.000 . 2 . . . . A 27 ARG HD3 . 30981 1 204 . 1 . 1 28 28 B3X H H 1 7.584 0.000 . 1 . . . . A 28 B3X H . 30981 1 205 . 1 . 1 28 28 B3X HA1 H 1 2.434 0.000 . 2 . . . . A 28 B3X HA1 . 30981 1 206 . 1 . 1 28 28 B3X HA2 H 1 2.311 0.000 . 2 . . . . A 28 B3X HA2 . 30981 1 207 . 1 . 1 28 28 B3X HB H 1 4.571 0.002 . 1 . . . . A 28 B3X HB . 30981 1 208 . 1 . 1 28 28 B3X HE21 H 1 6.650 0.000 . 2 . . . . A 28 B3X HE21 . 30981 1 209 . 1 . 1 28 28 B3X HE22 H 1 7.677 0.000 . 2 . . . . A 28 B3X HE22 . 30981 1 210 . 1 . 1 28 28 B3X HG2 H 1 2.483 0.000 . 2 . . . . A 28 B3X HG2 . 30981 1 211 . 1 . 1 28 28 B3X HG3 H 1 2.771 0.000 . 2 . . . . A 28 B3X HG3 . 30981 1 212 . 1 . 1 29 29 ALA H H 1 8.177 0.000 . 1 . . . . A 29 ALA H . 30981 1 213 . 1 . 1 29 29 ALA HA H 1 3.933 0.001 . 1 . . . . A 29 ALA HA . 30981 1 214 . 1 . 1 29 29 ALA HB1 H 1 1.283 0.000 . 1 . . . . A 29 ALA HB1 . 30981 1 215 . 1 . 1 29 29 ALA HB2 H 1 1.283 0.000 . 1 . . . . A 29 ALA HB2 . 30981 1 216 . 1 . 1 29 29 ALA HB3 H 1 1.283 0.000 . 1 . . . . A 29 ALA HB3 . 30981 1 217 . 1 . 1 30 30 PHE H H 1 8.360 0.000 . 1 . . . . A 30 PHE H . 30981 1 218 . 1 . 1 30 30 PHE HA H 1 4.406 0.002 . 1 . . . . A 30 PHE HA . 30981 1 219 . 1 . 1 30 30 PHE HB2 H 1 2.931 0.000 . 2 . . . . A 30 PHE HB2 . 30981 1 220 . 1 . 1 30 30 PHE HB3 H 1 3.356 0.001 . 2 . . . . A 30 PHE HB3 . 30981 1 221 . 1 . 1 30 30 PHE HD1 H 1 7.310 0.000 . 1 . . . . A 30 PHE HD1 . 30981 1 222 . 1 . 1 30 30 PHE HD2 H 1 7.310 0.000 . 1 . . . . A 30 PHE HD2 . 30981 1 223 . 1 . 1 30 30 PHE HE1 H 1 7.093 0.000 . 1 . . . . A 30 PHE HE1 . 30981 1 224 . 1 . 1 30 30 PHE HE2 H 1 7.093 0.000 . 1 . . . . A 30 PHE HE2 . 30981 1 225 . 1 . 1 30 30 PHE HZ H 1 7.311 0.000 . 1 . . . . A 30 PHE HZ . 30981 1 226 . 1 . 1 31 31 ILE H H 1 8.595 0.000 . 1 . . . . A 31 ILE H . 30981 1 227 . 1 . 1 31 31 ILE HA H 1 3.787 0.000 . 1 . . . . A 31 ILE HA . 30981 1 228 . 1 . 1 31 31 ILE HB H 1 2.038 0.003 . 1 . . . . A 31 ILE HB . 30981 1 229 . 1 . 1 31 31 ILE HG12 H 1 1.787 0.000 . 1 . . . . A 31 ILE HG12 . 30981 1 230 . 1 . 1 31 31 ILE HG13 H 1 1.787 0.000 . 1 . . . . A 31 ILE HG13 . 30981 1 231 . 1 . 1 31 31 ILE HG21 H 1 1.096 0.003 . 1 . . . . A 31 ILE HG21 . 30981 1 232 . 1 . 1 31 31 ILE HG22 H 1 1.096 0.003 . 1 . . . . A 31 ILE HG22 . 30981 1 233 . 1 . 1 31 31 ILE HG23 H 1 1.096 0.003 . 1 . . . . A 31 ILE HG23 . 30981 1 234 . 1 . 1 31 31 ILE HD11 H 1 0.727 0.001 . 1 . . . . A 31 ILE HD11 . 30981 1 235 . 1 . 1 31 31 ILE HD12 H 1 0.727 0.001 . 1 . . . . A 31 ILE HD12 . 30981 1 236 . 1 . 1 31 31 ILE HD13 H 1 0.727 0.001 . 1 . . . . A 31 ILE HD13 . 30981 1 237 . 1 . 1 32 32 B3Q H8 H 1 2.481 0.000 . 1 . . . . A 32 B3Q H8 . 30981 1 238 . 1 . 1 32 32 B3Q HA H 1 2.387 0.001 . 2 . . . . A 32 B3Q HA . 30981 1 239 . 1 . 1 32 32 B3Q HAA H 1 2.538 0.003 . 2 . . . . A 32 B3Q HAA . 30981 1 240 . 1 . 1 32 32 B3Q HB H 1 4.268 0.001 . 1 . . . . A 32 B3Q HB . 30981 1 241 . 1 . 1 32 32 B3Q HG H 1 1.908 0.000 . 2 . . . . A 32 B3Q HG . 30981 1 242 . 1 . 1 32 32 B3Q HGA H 1 2.027 0.000 . 2 . . . . A 32 B3Q HGA . 30981 1 243 . 1 . 1 32 32 B3Q HN H 1 8.194 0.000 . 1 . . . . A 32 B3Q HN . 30981 1 244 . 1 . 1 33 33 SER H H 1 8.053 0.001 . 1 . . . . A 33 SER H . 30981 1 245 . 1 . 1 33 33 SER HA H 1 4.006 0.000 . 1 . . . . A 33 SER HA . 30981 1 246 . 1 . 1 33 33 SER HB2 H 1 4.162 0.000 . 1 . . . . A 33 SER HB2 . 30981 1 247 . 1 . 1 33 33 SER HB3 H 1 4.162 0.000 . 1 . . . . A 33 SER HB3 . 30981 1 248 . 1 . 1 34 34 LEU H H 1 8.344 0.000 . 1 . . . . A 34 LEU H . 30981 1 249 . 1 . 1 34 34 LEU HA H 1 3.832 0.001 . 1 . . . . A 34 LEU HA . 30981 1 250 . 1 . 1 34 34 LEU HB2 H 1 1.719 0.001 . 2 . . . . A 34 LEU HB2 . 30981 1 251 . 1 . 1 34 34 LEU HB3 H 1 1.775 0.000 . 2 . . . . A 34 LEU HB3 . 30981 1 252 . 1 . 1 34 34 LEU HG H 1 1.780 0.002 . 1 . . . . A 34 LEU HG . 30981 1 253 . 1 . 1 34 34 LEU HD11 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD11 . 30981 1 254 . 1 . 1 34 34 LEU HD12 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD12 . 30981 1 255 . 1 . 1 34 34 LEU HD13 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD13 . 30981 1 256 . 1 . 1 34 34 LEU HD21 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD21 . 30981 1 257 . 1 . 1 34 34 LEU HD22 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD22 . 30981 1 258 . 1 . 1 34 34 LEU HD23 H 1 0.914 0.002 . 1 . . . . A 34 LEU HD23 . 30981 1 259 . 1 . 1 35 35 B3K H H 1 7.603 0.000 . 1 . . . . A 35 B3K H . 30981 1 260 . 1 . 1 35 35 B3K HA1 H 1 2.354 0.001 . 2 . . . . A 35 B3K HA1 . 30981 1 261 . 1 . 1 35 35 B3K HA2 H 1 2.478 0.001 . 2 . . . . A 35 B3K HA2 . 30981 1 262 . 1 . 1 35 35 B3K HB H 1 4.111 0.002 . 1 . . . . A 35 B3K HB . 30981 1 263 . 1 . 1 35 35 B3K HD2 H 1 1.438 0.000 . 1 . . . . A 35 B3K HD2 . 30981 1 264 . 1 . 1 35 35 B3K HE2 H 1 1.717 0.000 . 1 . . . . A 35 B3K HE2 . 30981 1 265 . 1 . 1 35 35 B3K HF1 H 1 2.962 0.000 . 1 . . . . A 35 B3K HF1 . 30981 1 266 . 1 . 1 35 35 B3K HG2 H 1 1.614 0.000 . 2 . . . . A 35 B3K HG2 . 30981 1 267 . 1 . 1 35 35 B3K HG3 H 1 1.718 0.000 . 2 . . . . A 35 B3K HG3 . 30981 1 268 . 1 . 1 36 36 ASP H H 1 8.233 0.000 . 1 . . . . A 36 ASP H . 30981 1 269 . 1 . 1 36 36 ASP HA H 1 4.258 0.000 . 1 . . . . A 36 ASP HA . 30981 1 270 . 1 . 1 36 36 ASP HB2 H 1 2.871 0.001 . 2 . . . . A 36 ASP HB2 . 30981 1 271 . 1 . 1 36 36 ASP HB3 H 1 2.711 0.000 . 2 . . . . A 36 ASP HB3 . 30981 1 272 . 1 . 1 37 37 ASP H H 1 8.220 0.003 . 1 . . . . A 37 ASP H . 30981 1 273 . 1 . 1 37 37 ASP HA H 1 4.984 0.001 . 1 . . . . A 37 ASP HA . 30981 1 274 . 1 . 1 37 37 ASP HB2 H 1 2.637 0.002 . 2 . . . . A 37 ASP HB2 . 30981 1 275 . 1 . 1 37 37 ASP HB3 H 1 3.002 0.001 . 2 . . . . A 37 ASP HB3 . 30981 1 276 . 1 . 1 38 38 PRO HA H 1 4.519 0.000 . 1 . . . . A 38 PRO HA . 30981 1 277 . 1 . 1 38 38 PRO HB2 H 1 1.965 0.000 . 2 . . . . A 38 PRO HB2 . 30981 1 278 . 1 . 1 38 38 PRO HB3 H 1 2.333 0.001 . 2 . . . . A 38 PRO HB3 . 30981 1 279 . 1 . 1 38 38 PRO HG2 H 1 2.113 0.003 . 2 . . . . A 38 PRO HG2 . 30981 1 280 . 1 . 1 38 38 PRO HG3 H 1 2.278 0.000 . 2 . . . . A 38 PRO HG3 . 30981 1 281 . 1 . 1 38 38 PRO HD2 H 1 3.728 0.001 . 2 . . . . A 38 PRO HD2 . 30981 1 282 . 1 . 1 38 38 PRO HD3 H 1 3.912 0.000 . 2 . . . . A 38 PRO HD3 . 30981 1 283 . 1 . 1 39 39 SER H H 1 8.217 0.000 . 1 . . . . A 39 SER H . 30981 1 284 . 1 . 1 39 39 SER HA H 1 4.305 0.001 . 1 . . . . A 39 SER HA . 30981 1 285 . 1 . 1 39 39 SER HB2 H 1 3.948 0.001 . 2 . . . . A 39 SER HB2 . 30981 1 286 . 1 . 1 39 39 SER HB3 H 1 4.050 0.001 . 2 . . . . A 39 SER HB3 . 30981 1 287 . 1 . 1 40 40 GLN H H 1 7.793 0.000 . 1 . . . . A 40 GLN H . 30981 1 288 . 1 . 1 40 40 GLN HA H 1 4.643 0.002 . 1 . . . . A 40 GLN HA . 30981 1 289 . 1 . 1 40 40 GLN HB2 H 1 2.023 0.002 . 2 . . . . A 40 GLN HB2 . 30981 1 290 . 1 . 1 40 40 GLN HB3 H 1 2.673 0.000 . 2 . . . . A 40 GLN HB3 . 30981 1 291 . 1 . 1 40 40 GLN HG2 H 1 2.328 0.000 . 2 . . . . A 40 GLN HG2 . 30981 1 292 . 1 . 1 40 40 GLN HG3 H 1 2.469 0.000 . 2 . . . . A 40 GLN HG3 . 30981 1 293 . 1 . 1 40 40 GLN HE21 H 1 7.005 0.000 . 2 . . . . A 40 GLN HE21 . 30981 1 294 . 1 . 1 40 40 GLN HE22 H 1 7.718 0.000 . 2 . . . . A 40 GLN HE22 . 30981 1 295 . 1 . 1 41 41 SER H H 1 7.771 0.000 . 1 . . . . A 41 SER H . 30981 1 296 . 1 . 1 41 41 SER HA H 1 3.738 0.000 . 1 . . . . A 41 SER HA . 30981 1 297 . 1 . 1 41 41 SER HB2 H 1 3.772 0.000 . 2 . . . . A 41 SER HB2 . 30981 1 298 . 1 . 1 41 41 SER HB3 H 1 4.011 0.001 . 2 . . . . A 41 SER HB3 . 30981 1 299 . 1 . 1 42 42 ALA H H 1 8.612 0.000 . 1 . . . . A 42 ALA H . 30981 1 300 . 1 . 1 42 42 ALA HA H 1 4.144 0.001 . 1 . . . . A 42 ALA HA . 30981 1 301 . 1 . 1 42 42 ALA HB1 H 1 1.429 0.000 . 1 . . . . A 42 ALA HB1 . 30981 1 302 . 1 . 1 42 42 ALA HB2 H 1 1.429 0.000 . 1 . . . . A 42 ALA HB2 . 30981 1 303 . 1 . 1 42 42 ALA HB3 H 1 1.429 0.000 . 1 . . . . A 42 ALA HB3 . 30981 1 304 . 1 . 1 43 43 ASN H H 1 8.066 0.000 . 1 . . . . A 43 ASN H . 30981 1 305 . 1 . 1 43 43 ASN HA H 1 4.547 0.001 . 1 . . . . A 43 ASN HA . 30981 1 306 . 1 . 1 43 43 ASN HB2 H 1 2.904 0.000 . 1 . . . . A 43 ASN HB2 . 30981 1 307 . 1 . 1 43 43 ASN HB3 H 1 2.904 0.000 . 1 . . . . A 43 ASN HB3 . 30981 1 308 . 1 . 1 43 43 ASN HD21 H 1 7.060 0.000 . 2 . . . . A 43 ASN HD21 . 30981 1 309 . 1 . 1 43 43 ASN HD22 H 1 7.874 0.000 . 2 . . . . A 43 ASN HD22 . 30981 1 310 . 1 . 1 44 44 LEU H H 1 8.653 0.000 . 1 . . . . A 44 LEU H . 30981 1 311 . 1 . 1 44 44 LEU HA H 1 4.212 0.001 . 1 . . . . A 44 LEU HA . 30981 1 312 . 1 . 1 44 44 LEU HB2 H 1 1.432 0.000 . 2 . . . . A 44 LEU HB2 . 30981 1 313 . 1 . 1 44 44 LEU HB3 H 1 1.817 0.000 . 2 . . . . A 44 LEU HB3 . 30981 1 314 . 1 . 1 44 44 LEU HG H 1 1.878 0.002 . 1 . . . . A 44 LEU HG . 30981 1 315 . 1 . 1 44 44 LEU HD11 H 1 0.834 0.000 . 2 . . . . A 44 LEU HD11 . 30981 1 316 . 1 . 1 44 44 LEU HD12 H 1 0.834 0.000 . 2 . . . . A 44 LEU HD12 . 30981 1 317 . 1 . 1 44 44 LEU HD13 H 1 0.834 0.000 . 2 . . . . A 44 LEU HD13 . 30981 1 318 . 1 . 1 44 44 LEU HD21 H 1 1.114 0.001 . 2 . . . . A 44 LEU HD21 . 30981 1 319 . 1 . 1 44 44 LEU HD22 H 1 1.114 0.001 . 2 . . . . A 44 LEU HD22 . 30981 1 320 . 1 . 1 44 44 LEU HD23 H 1 1.114 0.001 . 2 . . . . A 44 LEU HD23 . 30981 1 321 . 1 . 1 45 45 LEU H H 1 8.527 0.000 . 1 . . . . A 45 LEU H . 30981 1 322 . 1 . 1 45 45 LEU HA H 1 3.852 0.001 . 1 . . . . A 45 LEU HA . 30981 1 323 . 1 . 1 45 45 LEU HB2 H 1 1.452 0.006 . 2 . . . . A 45 LEU HB2 . 30981 1 324 . 1 . 1 45 45 LEU HB3 H 1 2.062 0.003 . 2 . . . . A 45 LEU HB3 . 30981 1 325 . 1 . 1 45 45 LEU HG H 1 1.536 0.001 . 1 . . . . A 45 LEU HG . 30981 1 326 . 1 . 1 45 45 LEU HD11 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD11 . 30981 1 327 . 1 . 1 45 45 LEU HD12 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD12 . 30981 1 328 . 1 . 1 45 45 LEU HD13 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD13 . 30981 1 329 . 1 . 1 45 45 LEU HD21 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD21 . 30981 1 330 . 1 . 1 45 45 LEU HD22 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD22 . 30981 1 331 . 1 . 1 45 45 LEU HD23 H 1 0.913 0.002 . 1 . . . . A 45 LEU HD23 . 30981 1 332 . 1 . 1 46 46 ALA H H 1 7.668 0.000 . 1 . . . . A 46 ALA H . 30981 1 333 . 1 . 1 46 46 ALA HA H 1 4.051 0.001 . 1 . . . . A 46 ALA HA . 30981 1 334 . 1 . 1 46 46 ALA HB1 H 1 1.550 0.000 . 1 . . . . A 46 ALA HB1 . 30981 1 335 . 1 . 1 46 46 ALA HB2 H 1 1.550 0.000 . 1 . . . . A 46 ALA HB2 . 30981 1 336 . 1 . 1 46 46 ALA HB3 H 1 1.550 0.000 . 1 . . . . A 46 ALA HB3 . 30981 1 337 . 1 . 1 47 47 GLU H H 1 8.166 0.000 . 1 . . . . A 47 GLU H . 30981 1 338 . 1 . 1 47 47 GLU HA H 1 4.069 0.002 . 1 . . . . A 47 GLU HA . 30981 1 339 . 1 . 1 47 47 GLU HB2 H 1 2.299 0.000 . 2 . . . . A 47 GLU HB2 . 30981 1 340 . 1 . 1 47 47 GLU HB3 H 1 2.363 0.000 . 2 . . . . A 47 GLU HB3 . 30981 1 341 . 1 . 1 47 47 GLU HG2 H 1 2.516 0.000 . 2 . . . . A 47 GLU HG2 . 30981 1 342 . 1 . 1 47 47 GLU HG3 H 1 2.607 0.001 . 2 . . . . A 47 GLU HG3 . 30981 1 343 . 1 . 1 48 48 ALA H H 1 8.705 0.000 . 1 . . . . A 48 ALA H . 30981 1 344 . 1 . 1 48 48 ALA HA H 1 3.537 0.000 . 1 . . . . A 48 ALA HA . 30981 1 345 . 1 . 1 48 48 ALA HB1 H 1 0.522 0.000 . 1 . . . . A 48 ALA HB1 . 30981 1 346 . 1 . 1 48 48 ALA HB2 H 1 0.522 0.000 . 1 . . . . A 48 ALA HB2 . 30981 1 347 . 1 . 1 48 48 ALA HB3 H 1 0.522 0.000 . 1 . . . . A 48 ALA HB3 . 30981 1 348 . 1 . 1 49 49 LYS H H 1 8.619 0.000 . 1 . . . . A 49 LYS H . 30981 1 349 . 1 . 1 49 49 LYS HA H 1 3.770 0.002 . 1 . . . . A 49 LYS HA . 30981 1 350 . 1 . 1 49 49 LYS HB2 H 1 1.759 0.000 . 2 . . . . A 49 LYS HB2 . 30981 1 351 . 1 . 1 49 49 LYS HB3 H 1 1.969 0.000 . 2 . . . . A 49 LYS HB3 . 30981 1 352 . 1 . 1 49 49 LYS HG2 H 1 1.338 0.001 . 1 . . . . A 49 LYS HG2 . 30981 1 353 . 1 . 1 49 49 LYS HG3 H 1 1.338 0.001 . 1 . . . . A 49 LYS HG3 . 30981 1 354 . 1 . 1 49 49 LYS HD2 H 1 1.672 0.003 . 1 . . . . A 49 LYS HD2 . 30981 1 355 . 1 . 1 49 49 LYS HD3 H 1 1.672 0.003 . 1 . . . . A 49 LYS HD3 . 30981 1 356 . 1 . 1 49 49 LYS HE2 H 1 2.837 0.000 . 2 . . . . A 49 LYS HE2 . 30981 1 357 . 1 . 1 49 49 LYS HE3 H 1 2.947 0.000 . 2 . . . . A 49 LYS HE3 . 30981 1 358 . 1 . 1 50 50 LYS H H 1 7.662 0.000 . 1 . . . . A 50 LYS H . 30981 1 359 . 1 . 1 50 50 LYS HA H 1 4.126 0.002 . 1 . . . . A 50 LYS HA . 30981 1 360 . 1 . 1 50 50 LYS HB2 H 1 1.958 0.001 . 1 . . . . A 50 LYS HB2 . 30981 1 361 . 1 . 1 50 50 LYS HB3 H 1 1.958 0.001 . 1 . . . . A 50 LYS HB3 . 30981 1 362 . 1 . 1 50 50 LYS HG2 H 1 1.423 0.000 . 1 . . . . A 50 LYS HG2 . 30981 1 363 . 1 . 1 50 50 LYS HG3 H 1 1.423 0.000 . 1 . . . . A 50 LYS HG3 . 30981 1 364 . 1 . 1 50 50 LYS HD2 H 1 1.623 0.000 . 2 . . . . A 50 LYS HD2 . 30981 1 365 . 1 . 1 50 50 LYS HD3 H 1 1.732 0.000 . 2 . . . . A 50 LYS HD3 . 30981 1 366 . 1 . 1 50 50 LYS HE2 H 1 2.974 0.000 . 1 . . . . A 50 LYS HE2 . 30981 1 367 . 1 . 1 50 50 LYS HE3 H 1 2.974 0.000 . 1 . . . . A 50 LYS HE3 . 30981 1 368 . 1 . 1 51 51 LEU H H 1 7.931 0.000 . 1 . . . . A 51 LEU H . 30981 1 369 . 1 . 1 51 51 LEU HA H 1 4.181 0.000 . 1 . . . . A 51 LEU HA . 30981 1 370 . 1 . 1 51 51 LEU HB2 H 1 1.698 0.003 . 2 . . . . A 51 LEU HB2 . 30981 1 371 . 1 . 1 51 51 LEU HB3 H 1 1.794 0.000 . 2 . . . . A 51 LEU HB3 . 30981 1 372 . 1 . 1 51 51 LEU HG H 1 1.587 0.000 . 1 . . . . A 51 LEU HG . 30981 1 373 . 1 . 1 51 51 LEU HD11 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD11 . 30981 1 374 . 1 . 1 51 51 LEU HD12 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD12 . 30981 1 375 . 1 . 1 51 51 LEU HD13 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD13 . 30981 1 376 . 1 . 1 51 51 LEU HD21 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD21 . 30981 1 377 . 1 . 1 51 51 LEU HD22 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD22 . 30981 1 378 . 1 . 1 51 51 LEU HD23 H 1 0.996 0.002 . 1 . . . . A 51 LEU HD23 . 30981 1 379 . 1 . 1 52 52 ASN H H 1 8.666 0.000 . 1 . . . . A 52 ASN H . 30981 1 380 . 1 . 1 52 52 ASN HA H 1 3.941 0.001 . 1 . . . . A 52 ASN HA . 30981 1 381 . 1 . 1 52 52 ASN HB2 H 1 2.381 0.001 . 2 . . . . A 52 ASN HB2 . 30981 1 382 . 1 . 1 52 52 ASN HB3 H 1 3.109 0.001 . 2 . . . . A 52 ASN HB3 . 30981 1 383 . 1 . 1 52 52 ASN HD21 H 1 6.974 0.000 . 2 . . . . A 52 ASN HD21 . 30981 1 384 . 1 . 1 52 52 ASN HD22 H 1 8.005 0.000 . 2 . . . . A 52 ASN HD22 . 30981 1 385 . 1 . 1 53 53 ASP H H 1 8.313 0.001 . 1 . . . . A 53 ASP H . 30981 1 386 . 1 . 1 53 53 ASP HA H 1 4.469 0.000 . 1 . . . . A 53 ASP HA . 30981 1 387 . 1 . 1 53 53 ASP HB2 H 1 2.724 0.000 . 2 . . . . A 53 ASP HB2 . 30981 1 388 . 1 . 1 53 53 ASP HB3 H 1 2.776 0.000 . 2 . . . . A 53 ASP HB3 . 30981 1 389 . 1 . 1 54 54 ALA H H 1 8.049 0.000 . 1 . . . . A 54 ALA H . 30981 1 390 . 1 . 1 54 54 ALA HA H 1 4.256 0.001 . 1 . . . . A 54 ALA HA . 30981 1 391 . 1 . 1 54 54 ALA HB1 H 1 1.606 0.000 . 1 . . . . A 54 ALA HB1 . 30981 1 392 . 1 . 1 54 54 ALA HB2 H 1 1.606 0.000 . 1 . . . . A 54 ALA HB2 . 30981 1 393 . 1 . 1 54 54 ALA HB3 H 1 1.606 0.000 . 1 . . . . A 54 ALA HB3 . 30981 1 394 . 1 . 1 55 55 GLN H H 1 7.585 0.000 . 1 . . . . A 55 GLN H . 30981 1 395 . 1 . 1 55 55 GLN HA H 1 4.398 0.002 . 1 . . . . A 55 GLN HA . 30981 1 396 . 1 . 1 55 55 GLN HB2 H 1 1.782 0.000 . 2 . . . . A 55 GLN HB2 . 30981 1 397 . 1 . 1 55 55 GLN HB3 H 1 2.215 0.190 . 2 . . . . A 55 GLN HB3 . 30981 1 398 . 1 . 1 55 55 GLN HG2 H 1 2.499 0.000 . 2 . . . . A 55 GLN HG2 . 30981 1 399 . 1 . 1 55 55 GLN HG3 H 1 2.648 0.000 . 2 . . . . A 55 GLN HG3 . 30981 1 400 . 1 . 1 55 55 GLN HE21 H 1 7.368 0.000 . 2 . . . . A 55 GLN HE21 . 30981 1 401 . 1 . 1 55 55 GLN HE22 H 1 8.832 0.000 . 2 . . . . A 55 GLN HE22 . 30981 1 402 . 1 . 1 56 56 ALA H H 1 7.145 0.000 . 1 . . . . A 56 ALA H . 30981 1 403 . 1 . 1 56 56 ALA HA H 1 4.347 0.001 . 1 . . . . A 56 ALA HA . 30981 1 404 . 1 . 1 56 56 ALA HB1 H 1 1.447 0.000 . 1 . . . . A 56 ALA HB1 . 30981 1 405 . 1 . 1 56 56 ALA HB2 H 1 1.447 0.000 . 1 . . . . A 56 ALA HB2 . 30981 1 406 . 1 . 1 56 56 ALA HB3 H 1 1.447 0.000 . 1 . . . . A 56 ALA HB3 . 30981 1 407 . 1 . 1 57 57 PRO HA H 1 4.433 0.000 . 1 . . . . A 57 PRO HA . 30981 1 408 . 1 . 1 57 57 PRO HB2 H 1 1.929 0.000 . 2 . . . . A 57 PRO HB2 . 30981 1 409 . 1 . 1 57 57 PRO HB3 H 1 2.333 0.001 . 2 . . . . A 57 PRO HB3 . 30981 1 410 . 1 . 1 57 57 PRO HG2 H 1 2.084 0.000 . 1 . . . . A 57 PRO HG2 . 30981 1 411 . 1 . 1 57 57 PRO HG3 H 1 2.084 0.000 . 1 . . . . A 57 PRO HG3 . 30981 1 412 . 1 . 1 57 57 PRO HD2 H 1 3.632 0.001 . 2 . . . . A 57 PRO HD2 . 30981 1 413 . 1 . 1 57 57 PRO HD3 H 1 3.796 0.002 . 2 . . . . A 57 PRO HD3 . 30981 1 414 . 1 . 1 58 58 LYS H H 1 8.668 0.001 . 1 . . . . A 58 LYS H . 30981 1 415 . 1 . 1 58 58 LYS HA H 1 4.297 0.001 . 1 . . . . A 58 LYS HA . 30981 1 416 . 1 . 1 58 58 LYS HB2 H 1 1.782 0.000 . 2 . . . . A 58 LYS HB2 . 30981 1 417 . 1 . 1 58 58 LYS HB3 H 1 1.878 0.000 . 2 . . . . A 58 LYS HB3 . 30981 1 418 . 1 . 1 58 58 LYS HG2 H 1 1.533 0.000 . 1 . . . . A 58 LYS HG2 . 30981 1 419 . 1 . 1 58 58 LYS HG3 H 1 1.533 0.000 . 1 . . . . A 58 LYS HG3 . 30981 1 420 . 1 . 1 58 58 LYS HD2 H 1 1.692 0.000 . 1 . . . . A 58 LYS HD2 . 30981 1 421 . 1 . 1 58 58 LYS HD3 H 1 1.692 0.000 . 1 . . . . A 58 LYS HD3 . 30981 1 422 . 1 . 1 58 58 LYS HE2 H 1 3.040 0.000 . 1 . . . . A 58 LYS HE2 . 30981 1 423 . 1 . 1 58 58 LYS HE3 H 1 3.040 0.000 . 1 . . . . A 58 LYS HE3 . 30981 1 424 . 1 . 1 58 58 LYS HZ1 H 1 7.583 0.000 . 1 . . . . A 58 LYS HZ1 . 30981 1 425 . 1 . 1 58 58 LYS HZ2 H 1 7.583 0.000 . 1 . . . . A 58 LYS HZ2 . 30981 1 426 . 1 . 1 58 58 LYS HZ3 H 1 7.583 0.000 . 1 . . . . A 58 LYS HZ3 . 30981 1 427 . 1 . 1 59 59 NH2 HN1 H 1 6.897 0.000 . 2 . . . . A 59 NH2 HN1 . 30981 1 428 . 1 . 1 59 59 NH2 HN2 H 1 7.696 0.000 . 2 . . . . A 59 NH2 HN2 . 30981 1 stop_ save_