data_16747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16747 _Entry.Title ; Glycocin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-01 _Entry.Accession_date 2010-03-01 _Entry.Last_release_date 2011-03-08 _Entry.Original_release_date 2011-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'S-glycosylated bacteriocin from Lactobacillus Plantarum' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hariprasad Venugopal . . . 16747 2 Patrick Edwards . . . 16747 3 Martin Schwalbe . . . 16747 4 Jolyon Claridge . . . 16747 5 Judith Stepper . . . 16747 6 Mark Patchett . . . 16747 7 Trevor Loo . . . 16747 8 David Libich . . . 16747 9 Gillian Norris . . . 16747 10 Steven Pascal . . . 16747 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16747 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bacteriocin . 16747 glycosylation . 16747 lactobacillus . 16747 S-linked . 16747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 16747 '15N chemical shifts' 43 16747 '1H chemical shifts' 248 16747 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-03-08 2010-03-01 original author . 16747 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KUY 'BMRB Entry Tracking System' 16747 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16747 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of Glycocin A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hariprasad Venugopal . . . 16747 1 2 Patrick Edwards . . . 16747 1 3 Martin Schwalbe . . . 16747 1 4 Jolyon Claridge . . . 16747 1 5 Judith Stepper . . . 16747 1 6 Mark Patchett . . . 16747 1 7 Trevor Loo . . . 16747 1 8 David Libich . . . 16747 1 9 Gillian Norris . . . 16747 1 10 Steven Pascal . . . 16747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16747 _Assembly.ID 1 _Assembly.Name 'Glycocin A' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 entity_1 1 $Glycocin_A A . yes native no no . . . 16747 1 2 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' 2 $NAG B . yes native no no . . . 16747 1 3 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' 2 $NAG C . yes native no no . . . 16747 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 16747 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 16747 1 3 covalent single . 1 . 1 CYS 43 43 SG . 2 . 2 NAG 1 1 C1 . . . . . . . . . . 16747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Glycocin_A _Entity.Sf_category entity _Entity.Sf_framecode Glycocin_A _Entity.Entry_ID 16747 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Glycocin_A _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 ; KPAWCWYTLAMCGAGYDSGT CDYMYSHCFGIKHHSSGSSS YHC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4806.393 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KUY . "Structure Of Glycocin F" . . . . . 100.00 43 100.00 100.00 1.88e-21 . . . . 16747 1 2 no GB ADV57366 . "prebacteriocin glycocin F [Lactobacillus plantarum]" . . . . . 100.00 64 100.00 100.00 1.93e-22 . . . . 16747 1 3 no SP E9K9Z1 . "RecName: Full=Bacteriocin glycocin F; Short=GccF; Flags: Precursor [Lactobacillus plantarum]" . . . . . 100.00 64 100.00 100.00 1.93e-22 . . . . 16747 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 16747 1 2 . PRO . 16747 1 3 . ALA . 16747 1 4 . TRP . 16747 1 5 . CYS . 16747 1 6 . TRP . 16747 1 7 . TYR . 16747 1 8 . THR . 16747 1 9 . LEU . 16747 1 10 . ALA . 16747 1 11 . MET . 16747 1 12 . CYS . 16747 1 13 . GLY . 16747 1 14 . ALA . 16747 1 15 . GLY . 16747 1 16 . TYR . 16747 1 17 . ASP . 16747 1 18 . SER . 16747 1 19 . GLY . 16747 1 20 . THR . 16747 1 21 . CYS . 16747 1 22 . ASP . 16747 1 23 . TYR . 16747 1 24 . MET . 16747 1 25 . TYR . 16747 1 26 . SER . 16747 1 27 . HIS . 16747 1 28 . CYS . 16747 1 29 . PHE . 16747 1 30 . GLY . 16747 1 31 . ILE . 16747 1 32 . LYS . 16747 1 33 . HIS . 16747 1 34 . HIS . 16747 1 35 . SER . 16747 1 36 . SER . 16747 1 37 . GLY . 16747 1 38 . SER . 16747 1 39 . SER . 16747 1 40 . SER . 16747 1 41 . TYR . 16747 1 42 . HIS . 16747 1 43 . CYS . 16747 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 16747 1 . PRO 2 2 16747 1 . ALA 3 3 16747 1 . TRP 4 4 16747 1 . CYS 5 5 16747 1 . TRP 6 6 16747 1 . TYR 7 7 16747 1 . THR 8 8 16747 1 . LEU 9 9 16747 1 . ALA 10 10 16747 1 . MET 11 11 16747 1 . CYS 12 12 16747 1 . GLY 13 13 16747 1 . ALA 14 14 16747 1 . GLY 15 15 16747 1 . TYR 16 16 16747 1 . ASP 17 17 16747 1 . SER 18 18 16747 1 . GLY 19 19 16747 1 . THR 20 20 16747 1 . CYS 21 21 16747 1 . ASP 22 22 16747 1 . TYR 23 23 16747 1 . MET 24 24 16747 1 . TYR 25 25 16747 1 . SER 26 26 16747 1 . HIS 27 27 16747 1 . CYS 28 28 16747 1 . PHE 29 29 16747 1 . GLY 30 30 16747 1 . ILE 31 31 16747 1 . LYS 32 32 16747 1 . HIS 33 33 16747 1 . HIS 34 34 16747 1 . SER 35 35 16747 1 . SER 36 36 16747 1 . GLY 37 37 16747 1 . SER 38 38 16747 1 . SER 39 39 16747 1 . SER 40 40 16747 1 . TYR 41 41 16747 1 . HIS 42 42 16747 1 . CYS 43 43 16747 1 stop_ save_ save_NAG _Entity.Sf_category entity _Entity.Sf_framecode NAG _Entity.Entry_ID 16747 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NAG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . NAG . 16747 2 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 16747 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Glycocin_A . 1590 organism . 'Lactobacillus plantarum' 'Lactobacillus plantarum' . . Bacteria . Lactobacillus plantarum . . . . . . . . . . . . . . . . . . . . . 16747 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 16747 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Glycocin_A . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16747 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 16747 _Chem_comp.ID NAG _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-07-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 13:56:36 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 16747 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 16747 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 16747 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 16747 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 16747 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 16747 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 16747 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 16747 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 16747 NAG 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 C1 . C1 . . C . . R 0 . . . . no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 16747 NAG C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 16747 NAG C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 16747 NAG C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 16747 NAG C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 16747 NAG C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 16747 NAG C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 16747 NAG C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 16747 NAG N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 16747 NAG O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 16747 NAG O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 16747 NAG O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 16747 NAG O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 16747 NAG O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 16747 NAG O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 16747 NAG H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 16747 NAG H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 16747 NAG H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 16747 NAG H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 16747 NAG H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 16747 NAG H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 16747 NAG H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 16747 NAG H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 16747 NAG H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 16747 NAG H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 16747 NAG HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 16747 NAG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 16747 NAG HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 16747 NAG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 16747 NAG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 16747 NAG 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 C1 C2 no N 1 . 16747 NAG 2 . SING C1 O1 no N 2 . 16747 NAG 3 . SING C1 O5 no N 3 . 16747 NAG 4 . SING C1 H1 no N 4 . 16747 NAG 5 . SING C2 C3 no N 5 . 16747 NAG 6 . SING C2 N2 no N 6 . 16747 NAG 7 . SING C2 H2 no N 7 . 16747 NAG 8 . SING C3 C4 no N 8 . 16747 NAG 9 . SING C3 O3 no N 9 . 16747 NAG 10 . SING C3 H3 no N 10 . 16747 NAG 11 . SING C4 C5 no N 11 . 16747 NAG 12 . SING C4 O4 no N 12 . 16747 NAG 13 . SING C4 H4 no N 13 . 16747 NAG 14 . SING C5 C6 no N 14 . 16747 NAG 15 . SING C5 O5 no N 15 . 16747 NAG 16 . SING C5 H5 no N 16 . 16747 NAG 17 . SING C6 O6 no N 17 . 16747 NAG 18 . SING C6 H61 no N 18 . 16747 NAG 19 . SING C6 H62 no N 19 . 16747 NAG 20 . SING C7 C8 no N 20 . 16747 NAG 21 . SING C7 N2 no N 21 . 16747 NAG 22 . DOUB C7 O7 no N 22 . 16747 NAG 23 . SING C8 H81 no N 23 . 16747 NAG 24 . SING C8 H82 no N 24 . 16747 NAG 25 . SING C8 H83 no N 25 . 16747 NAG 26 . SING N2 HN2 no N 26 . 16747 NAG 27 . SING O1 HO1 no N 27 . 16747 NAG 28 . SING O3 HO3 no N 28 . 16747 NAG 29 . SING O4 HO4 no N 29 . 16747 NAG 30 . SING O6 HO6 no N 30 . 16747 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16747 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% Acetonitrile 50% H2O 10% D20' _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 'Glycocin A' 'natural abundance' 1 $assembly . . . . 3 . . mM . . . . 16747 1 2 Acetonitrile 'natural abundance' . . . . . . 40 . . % . . . . 16747 1 3 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16747 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 16747 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 16747 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 16747 1 pH . . pH 16747 1 pressure 1 . atm 16747 1 temperature 310 . K 16747 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16747 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16747 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16747 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16747 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _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 16747 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 cryoprobe . . 16747 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 16747 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 7 '2D 1H-13C H2BC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16747 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.29 internal indirect 0.2514502006 . . . . . . . . . 16747 1 H 1 water protons . . . . ppm 4.29 internal direct 1.0 . . . . . . . . . 16747 1 N 15 water protons . . . . ppm 4.29 internal indirect 0.1013291196 . . . . . . . . . 16747 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16747 1 2 '2D 1H-13C HSQC' . . . 16747 1 3 '2D 1H-1H TOCSY' . . . 16747 1 4 '2D 1H-1H NOESY' . . . 16747 1 5 '2D DQF-COSY' . . . 16747 1 6 '2D 1H-13C HMBC' . . . 16747 1 7 '2D 1H-13C H2BC' . . . 16747 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.133 0.000 . 1 . . . . 1 K HA . 16747 1 2 . 1 1 1 1 LYS HB2 H 1 1.685 0.000 . 2 . . . . 1 K HB . 16747 1 3 . 1 1 1 1 LYS HB3 H 1 1.685 0.000 . 2 . . . . 1 K HB . 16747 1 4 . 1 1 1 1 LYS HD2 H 1 1.435 0.000 . 2 . . . . 1 K HD2 . 16747 1 5 . 1 1 1 1 LYS HD3 H 1 1.401 0.000 . 2 . . . . 1 K HD3 . 16747 1 6 . 1 1 1 1 LYS HE2 H 1 2.830 0.000 . 2 . . . . 1 K HE . 16747 1 7 . 1 1 1 1 LYS HE3 H 1 2.830 0.000 . 2 . . . . 1 K HE . 16747 1 8 . 1 1 1 1 LYS HG2 H 1 1.334 0.000 . 2 . . . . 1 K HG . 16747 1 9 . 1 1 1 1 LYS HG3 H 1 1.334 0.000 . 2 . . . . 1 K HG . 16747 1 10 . 1 1 1 1 LYS CA C 13 51.650 0.000 . 1 . . . . 1 K CA . 16747 1 11 . 1 1 1 1 LYS CB C 13 29.270 0.000 . 1 . . . . 1 K CB . 16747 1 12 . 1 1 1 1 LYS CD C 13 26.130 0.000 . 1 . . . . 1 K CD . 16747 1 13 . 1 1 1 1 LYS CE C 13 39.360 0.000 . 1 . . . . 1 K CE . 16747 1 14 . 1 1 1 1 LYS CG C 13 21.018 0.000 . 1 . . . . 1 K CG . 16747 1 15 . 1 1 2 2 PRO HA H 1 4.248 0.000 . 1 . . . . 2 P HA . 16747 1 16 . 1 1 2 2 PRO HB2 H 1 1.975 0.000 . 2 . . . . 2 P HB2 . 16747 1 17 . 1 1 2 2 PRO HB3 H 1 1.302 0.000 . 2 . . . . 2 P HB3 . 16747 1 18 . 1 1 2 2 PRO HD2 H 1 3.584 0.000 . 2 . . . . 2 P HD2 . 16747 1 19 . 1 1 2 2 PRO HD3 H 1 3.321 0.000 . 2 . . . . 2 P HD3 . 16747 1 20 . 1 1 2 2 PRO HG2 H 1 1.791 0.000 . 2 . . . . 2 P HG2 . 16747 1 21 . 1 1 2 2 PRO HG3 H 1 1.715 0.000 . 2 . . . . 2 P HG3 . 16747 1 22 . 1 1 2 2 PRO CA C 13 60.293 0.000 . 1 . . . . 2 P CA . 16747 1 23 . 1 1 2 2 PRO CB C 13 29.142 0.000 . 1 . . . . 2 P CB . 16747 1 24 . 1 1 2 2 PRO CD C 13 47.733 0.000 . 1 . . . . 2 P CD . 16747 1 25 . 1 1 2 2 PRO CG C 13 24.830 0.000 . 1 . . . . 2 P CG . 16747 1 26 . 1 1 3 3 ALA H H 1 8.263 0.000 . 1 . . . . 3 A H . 16747 1 27 . 1 1 3 3 ALA HA H 1 4.192 0.000 . 1 . . . . 3 A HA . 16747 1 28 . 1 1 3 3 ALA HB1 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1 29 . 1 1 3 3 ALA HB2 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1 30 . 1 1 3 3 ALA HB3 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1 31 . 1 1 3 3 ALA CA C 13 51.027 0.000 . 1 . . . . 3 A CA . 16747 1 32 . 1 1 3 3 ALA CB C 13 16.016 0.000 . 1 . . . . 3 A CB . 16747 1 33 . 1 1 3 3 ALA N N 15 124.673 0.000 . 1 . . . . 3 A N . 16747 1 34 . 1 1 4 4 TRP H H 1 7.652 0.000 . 1 . . . . 4 W H . 16747 1 35 . 1 1 4 4 TRP HA H 1 4.399 0.000 . 1 . . . . 4 W HA . 16747 1 36 . 1 1 4 4 TRP HB2 H 1 3.281 0.000 . 2 . . . . 4 W HB2 . 16747 1 37 . 1 1 4 4 TRP HB3 H 1 3.180 0.000 . 2 . . . . 4 W HB3 . 16747 1 38 . 1 1 4 4 TRP HD1 H 1 7.230 0.000 . 1 . . . . 4 W HD1 . 16747 1 39 . 1 1 4 4 TRP HE1 H 1 10.025 0.000 . 1 . . . . 4 W HE1 . 16747 1 40 . 1 1 4 4 TRP HE3 H 1 7.394 0.000 . 1 . . . . 4 W HE3 . 16747 1 41 . 1 1 4 4 TRP HH2 H 1 6.998 0.000 . 1 . . . . 4 W HH2 . 16747 1 42 . 1 1 4 4 TRP HZ2 H 1 7.337 0.000 . 1 . . . . 4 W HZ2 . 16747 1 43 . 1 1 4 4 TRP HZ3 H 1 6.935 0.000 . 1 . . . . 4 W HZ3 . 16747 1 44 . 1 1 4 4 TRP CA C 13 56.284 0.000 . 1 . . . . 4 W CA . 16747 1 45 . 1 1 4 4 TRP CB C 13 26.298 0.000 . 1 . . . . 4 W CB . 16747 1 46 . 1 1 4 4 TRP CD1 C 13 124.714 0.000 . 1 . . . . 4 W CD1 . 16747 1 47 . 1 1 4 4 TRP CE3 C 13 118.065 0.000 . 1 . . . . 4 W CE3 . 16747 1 48 . 1 1 4 4 TRP CH2 C 13 121.566 0.000 . 1 . . . . 4 W CH2 . 16747 1 49 . 1 1 4 4 TRP CZ2 C 13 111.812 0.000 . 1 . . . . 4 W CZ2 . 16747 1 50 . 1 1 4 4 TRP CZ3 C 13 119.083 0.000 . 1 . . . . 4 W CZ3 . 16747 1 51 . 1 1 4 4 TRP N N 15 116.125 0.000 . 1 . . . . 4 W N . 16747 1 52 . 1 1 4 4 TRP NE1 N 15 129.680 0.000 . 1 . . . . 4 W NE1 . 16747 1 53 . 1 1 5 5 CYS H H 1 7.929 0.000 . 1 . . . . 5 C H . 16747 1 54 . 1 1 5 5 CYS HA H 1 4.178 0.000 . 1 . . . . 5 C HA . 16747 1 55 . 1 1 5 5 CYS HB2 H 1 2.646 0.000 . 2 . . . . 5 C HB2 . 16747 1 56 . 1 1 5 5 CYS HB3 H 1 2.378 0.000 . 2 . . . . 5 C HB3 . 16747 1 57 . 1 1 5 5 CYS CA C 13 55.191 0.000 . 1 . . . . 5 C CA . 16747 1 58 . 1 1 5 5 CYS CB C 13 36.503 0.000 . 1 . . . . 5 C CB . 16747 1 59 . 1 1 5 5 CYS N N 15 117.812 0.000 . 1 . . . . 5 C N . 16747 1 60 . 1 1 6 6 TRP H H 1 7.477 0.000 . 1 . . . . 6 W H . 16747 1 61 . 1 1 6 6 TRP HA H 1 4.385 0.000 . 1 . . . . 6 W HA . 16747 1 62 . 1 1 6 6 TRP HB2 H 1 3.229 0.000 . 2 . . . . 6 W HB2 . 16747 1 63 . 1 1 6 6 TRP HB3 H 1 3.126 0.000 . 2 . . . . 6 W HB3 . 16747 1 64 . 1 1 6 6 TRP HD1 H 1 7.034 0.000 . 1 . . . . 6 W HD1 . 16747 1 65 . 1 1 6 6 TRP HE1 H 1 9.867 0.000 . 1 . . . . 6 W HE1 . 16747 1 66 . 1 1 6 6 TRP HE3 H 1 7.402 0.000 . 1 . . . . 6 W HE3 . 16747 1 67 . 1 1 6 6 TRP HH2 H 1 7.110 0.000 . 1 . . . . 6 W HH2 . 16747 1 68 . 1 1 6 6 TRP HZ2 H 1 7.368 0.000 . 1 . . . . 6 W HZ2 . 16747 1 69 . 1 1 6 6 TRP HZ3 H 1 6.940 0.000 . 1 . . . . 6 W HZ3 . 16747 1 70 . 1 1 6 6 TRP CA C 13 57.014 0.000 . 1 . . . . 6 W CA . 16747 1 71 . 1 1 6 6 TRP CB C 13 26.653 0.000 . 1 . . . . 6 W CB . 16747 1 72 . 1 1 6 6 TRP CD1 C 13 124.354 0.000 . 1 . . . . 6 W CD1 . 16747 1 73 . 1 1 6 6 TRP CE3 C 13 118.141 0.000 . 1 . . . . 6 W CE3 . 16747 1 74 . 1 1 6 6 TRP CH2 C 13 121.772 0.000 . 1 . . . . 6 W CH2 . 16747 1 75 . 1 1 6 6 TRP CZ2 C 13 111.730 0.000 . 1 . . . . 6 W CZ2 . 16747 1 76 . 1 1 6 6 TRP CZ3 C 13 119.190 0.000 . 1 . . . . 6 W CZ3 . 16747 1 77 . 1 1 6 6 TRP N N 15 120.114 0.000 . 1 . . . . 6 W N . 16747 1 78 . 1 1 6 6 TRP NE1 N 15 128.354 0.000 . 1 . . . . 6 W NE1 . 16747 1 79 . 1 1 7 7 TYR H H 1 7.793 0.000 . 1 . . . . 7 Y H . 16747 1 80 . 1 1 7 7 TYR HA H 1 4.230 0.000 . 1 . . . . 7 Y HA . 16747 1 81 . 1 1 7 7 TYR HB2 H 1 3.022 0.000 . 2 . . . . 7 Y HB2 . 16747 1 82 . 1 1 7 7 TYR HB3 H 1 2.916 0.000 . 2 . . . . 7 Y HB3 . 16747 1 83 . 1 1 7 7 TYR HD1 H 1 7.025 0.000 . 3 . . . . 7 Y HD . 16747 1 84 . 1 1 7 7 TYR HD2 H 1 7.025 0.000 . 3 . . . . 7 Y HD . 16747 1 85 . 1 1 7 7 TYR HE1 H 1 6.738 0.000 . 3 . . . . 7 Y HE . 16747 1 86 . 1 1 7 7 TYR HE2 H 1 6.738 0.000 . 3 . . . . 7 Y HE . 16747 1 87 . 1 1 7 7 TYR CA C 13 57.576 0.000 . 1 . . . . 7 Y CA . 16747 1 88 . 1 1 7 7 TYR CB C 13 35.917 0.000 . 1 . . . . 7 Y CB . 16747 1 89 . 1 1 7 7 TYR CD1 C 13 130.338 0.000 . 3 . . . . 7 Y CD1 . 16747 1 90 . 1 1 7 7 TYR CE1 C 13 115.478 0.000 . 3 . . . . 7 Y CE1 . 16747 1 91 . 1 1 7 7 TYR N N 15 117.795 0.000 . 1 . . . . 7 Y N . 16747 1 92 . 1 1 8 8 THR H H 1 7.861 0.000 . 1 . . . . 8 T H . 16747 1 93 . 1 1 8 8 THR HA H 1 3.776 0.000 . 1 . . . . 8 T HA . 16747 1 94 . 1 1 8 8 THR HB H 1 4.040 0.000 . 1 . . . . 8 T HB . 16747 1 95 . 1 1 8 8 THR HG21 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1 96 . 1 1 8 8 THR HG22 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1 97 . 1 1 8 8 THR HG23 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1 98 . 1 1 8 8 THR CA C 13 63.655 0.000 . 1 . . . . 8 T CA . 16747 1 99 . 1 1 8 8 THR CB C 13 66.034 0.000 . 1 . . . . 8 T CB . 16747 1 100 . 1 1 8 8 THR CG2 C 13 19.581 0.000 . 1 . . . . 8 T CG2 . 16747 1 101 . 1 1 8 8 THR N N 15 114.136 0.000 . 1 . . . . 8 T N . 16747 1 102 . 1 1 9 9 LEU H H 1 7.754 0.000 . 1 . . . . 9 L H . 16747 1 103 . 1 1 9 9 LEU HA H 1 3.915 0.000 . 1 . . . . 9 L HA . 16747 1 104 . 1 1 9 9 LEU HB2 H 1 1.718 0.000 . 2 . . . . 9 L HB2 . 16747 1 105 . 1 1 9 9 LEU HB3 H 1 1.661 0.000 . 2 . . . . 9 L HB3 . 16747 1 106 . 1 1 9 9 LEU HD11 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 107 . 1 1 9 9 LEU HD12 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 108 . 1 1 9 9 LEU HD13 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 109 . 1 1 9 9 LEU HD21 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 110 . 1 1 9 9 LEU HD22 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 111 . 1 1 9 9 LEU HD23 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1 112 . 1 1 9 9 LEU HG H 1 1.575 0.000 . 1 . . . . 9 L HG . 16747 1 113 . 1 1 9 9 LEU CA C 13 55.527 0.000 . 1 . . . . 9 L CA . 16747 1 114 . 1 1 9 9 LEU CB C 13 38.780 0.000 . 1 . . . . 9 L CB . 16747 1 115 . 1 1 9 9 LEU CD1 C 13 21.782 0.000 . 2 . . . . 9 L CD1 . 16747 1 116 . 1 1 9 9 LEU CG C 13 24.375 0.000 . 1 . . . . 9 L CG . 16747 1 117 . 1 1 9 9 LEU N N 15 121.846 0.000 . 1 . . . . 9 L N . 16747 1 118 . 1 1 10 10 ALA H H 1 7.588 0.000 . 1 . . . . 10 A H . 16747 1 119 . 1 1 10 10 ALA HA H 1 3.997 0.000 . 1 . . . . 10 A HA . 16747 1 120 . 1 1 10 10 ALA HB1 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1 121 . 1 1 10 10 ALA HB2 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1 122 . 1 1 10 10 ALA HB3 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1 123 . 1 1 10 10 ALA CA C 13 51.832 0.000 . 1 . . . . 10 A CA . 16747 1 124 . 1 1 10 10 ALA CB C 13 15.590 0.000 . 1 . . . . 10 A CB . 16747 1 125 . 1 1 10 10 ALA N N 15 120.282 0.000 . 1 . . . . 10 A N . 16747 1 126 . 1 1 11 11 MET H H 1 7.792 0.000 . 1 . . . . 11 M H . 16747 1 127 . 1 1 11 11 MET HA H 1 4.247 0.000 . 1 . . . . 11 M HA . 16747 1 128 . 1 1 11 11 MET HB2 H 1 1.958 0.000 . 2 . . . . 11 M HB2 . 16747 1 129 . 1 1 11 11 MET HB3 H 1 1.910 0.000 . 2 . . . . 11 M HB3 . 16747 1 130 . 1 1 11 11 MET HG2 H 1 2.409 0.000 . 2 . . . . 11 M HG2 . 16747 1 131 . 1 1 11 11 MET HG3 H 1 2.312 0.000 . 2 . . . . 11 M HG3 . 16747 1 132 . 1 1 11 11 MET CA C 13 54.307 0.000 . 1 . . . . 11 M CA . 16747 1 133 . 1 1 11 11 MET CB C 13 30.148 0.000 . 1 . . . . 11 M CB . 16747 1 134 . 1 1 11 11 MET CG C 13 29.563 0.000 . 1 . . . . 11 M CG . 16747 1 135 . 1 1 11 11 MET N N 15 114.918 0.000 . 1 . . . . 11 M N . 16747 1 136 . 1 1 12 12 CYS H H 1 8.179 0.000 . 1 . . . . 12 C H . 16747 1 137 . 1 1 12 12 CYS HA H 1 4.569 0.000 . 1 . . . . 12 C HA . 16747 1 138 . 1 1 12 12 CYS HB2 H 1 3.131 0.000 . 2 . . . . 12 C HB2 . 16747 1 139 . 1 1 12 12 CYS HB3 H 1 3.060 0.000 . 2 . . . . 12 C HB3 . 16747 1 140 . 1 1 12 12 CYS CA C 13 55.531 0.000 . 1 . . . . 12 C CA . 16747 1 141 . 1 1 12 12 CYS CB C 13 39.782 0.000 . 1 . . . . 12 C CB . 16747 1 142 . 1 1 12 12 CYS N N 15 117.220 0.000 . 1 . . . . 12 C N . 16747 1 143 . 1 1 13 13 GLY H H 1 8.135 0.000 . 1 . . . . 13 G H . 16747 1 144 . 1 1 13 13 GLY HA2 H 1 3.877 0.000 . 2 . . . . 13 G HA2 . 16747 1 145 . 1 1 13 13 GLY HA3 H 1 3.805 0.000 . 2 . . . . 13 G HA3 . 16747 1 146 . 1 1 13 13 GLY CA C 13 43.443 0.000 . 1 . . . . 13 G CA . 16747 1 147 . 1 1 13 13 GLY N N 15 108.637 0.000 . 1 . . . . 13 G N . 16747 1 148 . 1 1 14 14 ALA H H 1 7.662 0.000 . 1 . . . . 14 A H . 16747 1 149 . 1 1 14 14 ALA HA H 1 4.308 0.000 . 1 . . . . 14 A HA . 16747 1 150 . 1 1 14 14 ALA HB1 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1 151 . 1 1 14 14 ALA HB2 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1 152 . 1 1 14 14 ALA HB3 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1 153 . 1 1 14 14 ALA CA C 13 49.554 0.000 . 1 . . . . 14 A CA . 16747 1 154 . 1 1 14 14 ALA CB C 13 16.417 0.000 . 1 . . . . 14 A CB . 16747 1 155 . 1 1 14 14 ALA N N 15 121.466 0.000 . 1 . . . . 14 A N . 16747 1 156 . 1 1 15 15 GLY H H 1 7.683 0.000 . 1 . . . . 15 G H . 16747 1 157 . 1 1 15 15 GLY HA2 H 1 3.931 0.000 . 2 . . . . 15 G HA2 . 16747 1 158 . 1 1 15 15 GLY HA3 H 1 3.695 0.000 . 2 . . . . 15 G HA3 . 16747 1 159 . 1 1 15 15 GLY CA C 13 42.800 0.000 . 1 . . . . 15 G CA . 16747 1 160 . 1 1 15 15 GLY N N 15 104.937 0.000 . 1 . . . . 15 G N . 16747 1 161 . 1 1 16 16 TYR H H 1 7.607 0.000 . 1 . . . . 16 Y H . 16747 1 162 . 1 1 16 16 TYR HA H 1 4.454 0.000 . 1 . . . . 16 Y HA . 16747 1 163 . 1 1 16 16 TYR HB2 H 1 2.941 0.000 . 2 . . . . 16 Y HB2 . 16747 1 164 . 1 1 16 16 TYR HB3 H 1 2.820 0.000 . 2 . . . . 16 Y HB3 . 16747 1 165 . 1 1 16 16 TYR HD1 H 1 7.040 0.000 . 3 . . . . 16 Y HD . 16747 1 166 . 1 1 16 16 TYR HD2 H 1 7.040 0.000 . 3 . . . . 16 Y HD . 16747 1 167 . 1 1 16 16 TYR HE1 H 1 6.711 0.000 . 3 . . . . 16 Y HE . 16747 1 168 . 1 1 16 16 TYR HE2 H 1 6.711 0.000 . 3 . . . . 16 Y HE . 16747 1 169 . 1 1 16 16 TYR CA C 13 55.264 0.000 . 1 . . . . 16 Y CA . 16747 1 170 . 1 1 16 16 TYR CB C 13 36.085 0.000 . 1 . . . . 16 Y CB . 16747 1 171 . 1 1 16 16 TYR CD1 C 13 130.437 0.000 . 3 . . . . 16 Y CD1 . 16747 1 172 . 1 1 16 16 TYR CE1 C 13 115.445 0.000 . 3 . . . . 16 Y CE1 . 16747 1 173 . 1 1 16 16 TYR N N 15 118.726 0.000 . 1 . . . . 16 Y N . 16747 1 174 . 1 1 17 17 ASP H H 1 7.958 0.000 . 1 . . . . 17 D H . 16747 1 175 . 1 1 17 17 ASP HA H 1 4.608 0.000 . 1 . . . . 17 D HA . 16747 1 176 . 1 1 17 17 ASP HB2 H 1 2.852 0.000 . 2 . . . . 17 D HB2 . 16747 1 177 . 1 1 17 17 ASP HB3 H 1 2.659 0.000 . 2 . . . . 17 D HB3 . 16747 1 178 . 1 1 17 17 ASP CA C 13 50.219 0.000 . 1 . . . . 17 D CA . 16747 1 179 . 1 1 17 17 ASP CB C 13 35.614 0.000 . 1 . . . . 17 D CB . 16747 1 180 . 1 1 17 17 ASP N N 15 118.393 0.000 . 1 . . . . 17 D N . 16747 1 181 . 1 1 18 18 SER H H 1 7.999 0.000 . 1 . . . . 18 S H . 16747 1 182 . 1 1 18 18 SER HA H 1 4.275 0.000 . 1 . . . . 18 S HA . 16747 1 183 . 1 1 18 18 SER HB2 H 1 3.983 0.000 . 2 . . . . 18 S HB2 . 16747 1 184 . 1 1 18 18 SER HB3 H 1 3.804 0.000 . 2 . . . . 18 S HB3 . 16747 1 185 . 1 1 18 18 SER CA C 13 55.567 0.000 . 1 . . . . 18 S CA . 16747 1 186 . 1 1 18 18 SER CB C 13 67.543 0.000 . 1 . . . . 18 S CB . 16747 1 187 . 1 1 18 18 SER N N 15 116.058 0.000 . 1 . . . . 18 S N . 16747 1 188 . 1 1 19 19 GLY H H 1 8.309 0.000 . 1 . . . . 19 G H . 16747 1 189 . 1 1 19 19 GLY HA2 H 1 3.965 0.000 . 2 . . . . 19 G HA2 . 16747 1 190 . 1 1 19 19 GLY HA3 H 1 3.813 0.000 . 2 . . . . 19 G HA3 . 16747 1 191 . 1 1 19 19 GLY CA C 13 44.386 0.000 . 1 . . . . 19 G CA . 16747 1 192 . 1 1 19 19 GLY N N 15 111.343 0.000 . 1 . . . . 19 G N . 16747 1 193 . 1 1 20 20 THR H H 1 7.817 0.000 . 1 . . . . 20 T H . 16747 1 194 . 1 1 20 20 THR HA H 1 4.121 0.000 . 1 . . . . 20 T HA . 16747 1 195 . 1 1 20 20 THR HB H 1 4.130 0.000 . 1 . . . . 20 T HB . 16747 1 196 . 1 1 20 20 THR HG21 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1 197 . 1 1 20 20 THR HG22 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1 198 . 1 1 20 20 THR HG23 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1 199 . 1 1 20 20 THR CA C 13 62.254 0.000 . 1 . . . . 20 T CA . 16747 1 200 . 1 1 20 20 THR CB C 13 66.086 0.000 . 1 . . . . 20 T CB . 16747 1 201 . 1 1 20 20 THR CG2 C 13 19.693 0.000 . 1 . . . . 20 T CG2 . 16747 1 202 . 1 1 20 20 THR N N 15 116.125 0.000 . 1 . . . . 20 T N . 16747 1 203 . 1 1 21 21 CYS H H 1 7.991 0.000 . 1 . . . . 21 C H . 16747 1 204 . 1 1 21 21 CYS HA H 1 4.210 0.000 . 1 . . . . 21 C HA . 16747 1 205 . 1 1 21 21 CYS HB2 H 1 3.113 0.000 . 2 . . . . 21 C HB2 . 16747 1 206 . 1 1 21 21 CYS HB3 H 1 2.924 0.000 . 2 . . . . 21 C HB3 . 16747 1 207 . 1 1 21 21 CYS CA C 13 56.965 0.000 . 1 . . . . 21 C CA . 16747 1 208 . 1 1 21 21 CYS CB C 13 38.055 0.000 . 1 . . . . 21 C CB . 16747 1 209 . 1 1 21 21 CYS N N 15 119.678 0.000 . 1 . . . . 21 C N . 16747 1 210 . 1 1 22 22 ASP H H 1 8.445 0.000 . 1 . . . . 22 D H . 16747 1 211 . 1 1 22 22 ASP HA H 1 4.464 0.000 . 1 . . . . 22 D HA . 16747 1 212 . 1 1 22 22 ASP HB2 H 1 2.940 0.000 . 2 . . . . 22 D HB2 . 16747 1 213 . 1 1 22 22 ASP HB3 H 1 2.862 0.000 . 2 . . . . 22 D HB3 . 16747 1 214 . 1 1 22 22 ASP CA C 13 53.920 0.000 . 1 . . . . 22 D CA . 16747 1 215 . 1 1 22 22 ASP CB C 13 34.891 0.000 . 1 . . . . 22 D CB . 16747 1 216 . 1 1 22 22 ASP N N 15 119.041 0.000 . 1 . . . . 22 D N . 16747 1 217 . 1 1 23 23 TYR H H 1 8.028 0.000 . 1 . . . . 23 Y H . 16747 1 218 . 1 1 23 23 TYR HA H 1 4.184 0.000 . 1 . . . . 23 Y HA . 16747 1 219 . 1 1 23 23 TYR HB2 H 1 3.149 0.000 . 2 . . . . 23 Y HB2 . 16747 1 220 . 1 1 23 23 TYR HB3 H 1 3.107 0.000 . 2 . . . . 23 Y HB3 . 16747 1 221 . 1 1 23 23 TYR HD1 H 1 6.963 0.000 . 3 . . . . 23 Y HD . 16747 1 222 . 1 1 23 23 TYR HD2 H 1 6.963 0.000 . 3 . . . . 23 Y HD . 16747 1 223 . 1 1 23 23 TYR HE1 H 1 6.537 0.000 . 3 . . . . 23 Y HE . 16747 1 224 . 1 1 23 23 TYR HE2 H 1 6.537 0.000 . 3 . . . . 23 Y HE . 16747 1 225 . 1 1 23 23 TYR CA C 13 59.002 0.000 . 1 . . . . 23 Y CA . 16747 1 226 . 1 1 23 23 TYR CB C 13 35.688 0.000 . 1 . . . . 23 Y CB . 16747 1 227 . 1 1 23 23 TYR CD1 C 13 130.310 0.000 . 3 . . . . 23 Y CD1 . 16747 1 228 . 1 1 23 23 TYR CE1 C 13 115.315 0.000 . 3 . . . . 23 Y CE1 . 16747 1 229 . 1 1 23 23 TYR N N 15 121.690 0.000 . 1 . . . . 23 Y N . 16747 1 230 . 1 1 24 24 MET H H 1 8.432 0.000 . 1 . . . . 24 M H . 16747 1 231 . 1 1 24 24 MET HA H 1 4.127 0.000 . 1 . . . . 24 M HA . 16747 1 232 . 1 1 24 24 MET HB2 H 1 2.247 0.000 . 2 . . . . 24 M HB2 . 16747 1 233 . 1 1 24 24 MET HB3 H 1 2.178 0.000 . 2 . . . . 24 M HB3 . 16747 1 234 . 1 1 24 24 MET HG2 H 1 2.668 0.000 . 2 . . . . 24 M HG2 . 16747 1 235 . 1 1 24 24 MET HG3 H 1 2.561 0.000 . 2 . . . . 24 M HG3 . 16747 1 236 . 1 1 24 24 MET CA C 13 56.336 0.000 . 1 . . . . 24 M CA . 16747 1 237 . 1 1 24 24 MET CB C 13 28.748 0.000 . 1 . . . . 24 M CB . 16747 1 238 . 1 1 24 24 MET CG C 13 29.491 0.000 . 1 . . . . 24 M CG . 16747 1 239 . 1 1 24 24 MET N N 15 120.159 0.000 . 1 . . . . 24 M N . 16747 1 240 . 1 1 25 25 TYR H H 1 8.903 0.000 . 1 . . . . 25 Y H . 16747 1 241 . 1 1 25 25 TYR HA H 1 4.132 0.000 . 1 . . . . 25 Y HA . 16747 1 242 . 1 1 25 25 TYR HB2 H 1 3.109 0.000 . 2 . . . . 25 Y HB2 . 16747 1 243 . 1 1 25 25 TYR HB3 H 1 3.048 0.000 . 2 . . . . 25 Y HB3 . 16747 1 244 . 1 1 25 25 TYR HD1 H 1 6.966 0.000 . 3 . . . . 25 Y HD . 16747 1 245 . 1 1 25 25 TYR HD2 H 1 6.966 0.000 . 3 . . . . 25 Y HD . 16747 1 246 . 1 1 25 25 TYR HE1 H 1 6.474 0.000 . 3 . . . . 25 Y HE . 16747 1 247 . 1 1 25 25 TYR HE2 H 1 6.474 0.000 . 3 . . . . 25 Y HE . 16747 1 248 . 1 1 25 25 TYR CA C 13 59.706 0.000 . 1 . . . . 25 Y CA . 16747 1 249 . 1 1 25 25 TYR CB C 13 35.622 0.000 . 1 . . . . 25 Y CB . 16747 1 250 . 1 1 25 25 TYR CD1 C 13 130.426 0.000 . 3 . . . . 25 Y CD1 . 16747 1 251 . 1 1 25 25 TYR CE1 C 13 115.170 0.000 . 3 . . . . 25 Y CE1 . 16747 1 252 . 1 1 25 25 TYR N N 15 120.378 0.000 . 1 . . . . 25 Y N . 16747 1 253 . 1 1 26 26 SER H H 1 8.002 0.000 . 1 . . . . 26 S H . 16747 1 254 . 1 1 26 26 SER HA H 1 4.111 0.000 . 1 . . . . 26 S HA . 16747 1 255 . 1 1 26 26 SER HB2 H 1 3.801 0.000 . 2 . . . . 26 S HB . 16747 1 256 . 1 1 26 26 SER HB3 H 1 3.801 0.000 . 2 . . . . 26 S HB . 16747 1 257 . 1 1 26 26 SER CA C 13 58.249 0.000 . 1 . . . . 26 S CA . 16747 1 258 . 1 1 26 26 SER CB C 13 60.635 0.000 . 1 . . . . 26 S CB . 16747 1 259 . 1 1 26 26 SER N N 15 112.483 0.000 . 1 . . . . 26 S N . 16747 1 260 . 1 1 27 27 HIS H H 1 7.870 0.000 . 1 . . . . 27 H H . 16747 1 261 . 1 1 27 27 HIS HA H 1 4.243 0.000 . 1 . . . . 27 H HA . 16747 1 262 . 1 1 27 27 HIS HB2 H 1 3.026 0.000 . 2 . . . . 27 H HB2 . 16747 1 263 . 1 1 27 27 HIS HB3 H 1 2.697 0.000 . 2 . . . . 27 H HB3 . 16747 1 264 . 1 1 27 27 HIS HD2 H 1 6.930 0.000 . 1 . . . . 27 H HD2 . 16747 1 265 . 1 1 27 27 HIS HE1 H 1 8.194 0.000 . 1 . . . . 27 H HE1 . 16747 1 266 . 1 1 27 27 HIS CA C 13 55.604 0.000 . 1 . . . . 27 H CA . 16747 1 267 . 1 1 27 27 HIS CB C 13 25.678 0.000 . 1 . . . . 27 H CB . 16747 1 268 . 1 1 27 27 HIS CD2 C 13 116.965 0.000 . 1 . . . . 27 H CD2 . 16747 1 269 . 1 1 27 27 HIS CE1 C 13 133.511 0.000 . 1 . . . . 27 H CE1 . 16747 1 270 . 1 1 27 27 HIS N N 15 116.438 0.000 . 1 . . . . 27 H N . 16747 1 271 . 1 1 28 28 CYS H H 1 8.140 0.000 . 1 . . . . 28 C H . 16747 1 272 . 1 1 28 28 CYS HA H 1 4.235 0.000 . 1 . . . . 28 C HA . 16747 1 273 . 1 1 28 28 CYS HB2 H 1 2.749 0.000 . 2 . . . . 28 C HB2 . 16747 1 274 . 1 1 28 28 CYS HB3 H 1 1.802 0.000 . 2 . . . . 28 C HB3 . 16747 1 275 . 1 1 28 28 CYS CA C 13 55.370 0.000 . 1 . . . . 28 C CA . 16747 1 276 . 1 1 28 28 CYS CB C 13 39.569 0.000 . 1 . . . . 28 C CB . 16747 1 277 . 1 1 28 28 CYS N N 15 115.471 0.000 . 1 . . . . 28 C N . 16747 1 278 . 1 1 29 29 PHE H H 1 7.569 0.000 . 1 . . . . 29 F H . 16747 1 279 . 1 1 29 29 PHE HA H 1 4.609 0.000 . 1 . . . . 29 F HA . 16747 1 280 . 1 1 29 29 PHE HB2 H 1 3.145 0.000 . 2 . . . . 29 F HB2 . 16747 1 281 . 1 1 29 29 PHE HB3 H 1 2.522 0.000 . 2 . . . . 29 F HB3 . 16747 1 282 . 1 1 29 29 PHE HD1 H 1 6.986 0.000 . 3 . . . . 29 F HD . 16747 1 283 . 1 1 29 29 PHE HD2 H 1 6.986 0.000 . 3 . . . . 29 F HD . 16747 1 284 . 1 1 29 29 PHE HE1 H 1 6.997 0.000 . 3 . . . . 29 F HE . 16747 1 285 . 1 1 29 29 PHE HE2 H 1 6.997 0.000 . 3 . . . . 29 F HE . 16747 1 286 . 1 1 29 29 PHE HZ H 1 6.670 0.000 . 1 . . . . 29 F HZ . 16747 1 287 . 1 1 29 29 PHE CA C 13 55.052 0.000 . 1 . . . . 29 F CA . 16747 1 288 . 1 1 29 29 PHE CB C 13 37.714 0.000 . 1 . . . . 29 F CB . 16747 1 289 . 1 1 29 29 PHE CD1 C 13 129.461 0.000 . 3 . . . . 29 F CD1 . 16747 1 290 . 1 1 29 29 PHE CE1 C 13 128.377 0.000 . 3 . . . . 29 F CE1 . 16747 1 291 . 1 1 29 29 PHE CZ C 13 126.635 0.000 . 1 . . . . 29 F CZ . 16747 1 292 . 1 1 29 29 PHE N N 15 115.488 0.000 . 1 . . . . 29 F N . 16747 1 293 . 1 1 30 30 GLY H H 1 7.578 0.000 . 1 . . . . 30 G H . 16747 1 294 . 1 1 30 30 GLY HA2 H 1 3.851 0.000 . 2 . . . . 30 G HA2 . 16747 1 295 . 1 1 30 30 GLY HA3 H 1 3.661 0.000 . 2 . . . . 30 G HA3 . 16747 1 296 . 1 1 30 30 GLY CA C 13 43.102 0.000 . 1 . . . . 30 G CA . 16747 1 297 . 1 1 30 30 GLY N N 15 107.954 0.000 . 1 . . . . 30 G N . 16747 1 298 . 1 1 31 31 ILE H H 1 7.599 0.000 . 1 . . . . 31 I H . 16747 1 299 . 1 1 31 31 ILE HA H 1 4.043 0.000 . 1 . . . . 31 I HA . 16747 1 300 . 1 1 31 31 ILE HB H 1 1.677 0.000 . 1 . . . . 31 I HB . 16747 1 301 . 1 1 31 31 ILE HD11 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1 302 . 1 1 31 31 ILE HD12 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1 303 . 1 1 31 31 ILE HD13 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1 304 . 1 1 31 31 ILE HG12 H 1 1.360 0.000 . 2 . . . . 31 I HG12 . 16747 1 305 . 1 1 31 31 ILE HG13 H 1 1.044 0.000 . 2 . . . . 31 I HG13 . 16747 1 306 . 1 1 31 31 ILE HG21 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1 307 . 1 1 31 31 ILE HG22 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1 308 . 1 1 31 31 ILE HG23 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1 309 . 1 1 31 31 ILE CA C 13 58.173 0.000 . 1 . . . . 31 I CA . 16747 1 310 . 1 1 31 31 ILE CB C 13 36.282 0.000 . 1 . . . . 31 I CB . 16747 1 311 . 1 1 31 31 ILE CD1 C 13 10.279 0.000 . 1 . . . . 31 I CD1 . 16747 1 312 . 1 1 31 31 ILE CG1 C 13 24.557 0.000 . 1 . . . . 31 I CG1 . 16747 1 313 . 1 1 31 31 ILE CG2 C 13 14.636 0.000 . 1 . . . . 31 I CG2 . 16747 1 314 . 1 1 31 31 ILE N N 15 118.638 0.000 . 1 . . . . 31 I N . 16747 1 315 . 1 1 32 32 LYS H H 1 7.978 0.000 . 1 . . . . 32 K H . 16747 1 316 . 1 1 32 32 LYS HA H 1 4.183 0.000 . 1 . . . . 32 K HA . 16747 1 317 . 1 1 32 32 LYS HB2 H 1 1.615 0.000 . 2 . . . . 32 K HB2 . 16747 1 318 . 1 1 32 32 LYS HB3 H 1 1.551 0.000 . 2 . . . . 32 K HB3 . 16747 1 319 . 1 1 32 32 LYS HD2 H 1 1.523 0.000 . 2 . . . . 32 K HD . 16747 1 320 . 1 1 32 32 LYS HD3 H 1 1.523 0.000 . 2 . . . . 32 K HD . 16747 1 321 . 1 1 32 32 LYS HE2 H 1 2.835 0.000 . 2 . . . . 32 K HE . 16747 1 322 . 1 1 32 32 LYS HE3 H 1 2.835 0.000 . 2 . . . . 32 K HE . 16747 1 323 . 1 1 32 32 LYS HG2 H 1 1.275 0.000 . 2 . . . . 32 K HG2 . 16747 1 324 . 1 1 32 32 LYS HG3 H 1 1.223 0.000 . 2 . . . . 32 K HG3 . 16747 1 325 . 1 1 32 32 LYS CA C 13 53.303 0.000 . 1 . . . . 32 K CA . 16747 1 326 . 1 1 32 32 LYS CB C 13 30.445 0.000 . 1 . . . . 32 K CB . 16747 1 327 . 1 1 32 32 LYS CD C 13 26.244 0.000 . 1 . . . . 32 K CD . 16747 1 328 . 1 1 32 32 LYS CE C 13 39.397 0.000 . 1 . . . . 32 K CE . 16747 1 329 . 1 1 32 32 LYS CG C 13 22.087 0.000 . 1 . . . . 32 K CG . 16747 1 330 . 1 1 32 32 LYS N N 15 124.148 0.000 . 1 . . . . 32 K N . 16747 1 331 . 1 1 33 33 HIS H H 1 8.137 0.000 . 1 . . . . 33 H H . 16747 1 332 . 1 1 33 33 HIS HA H 1 4.514 0.000 . 1 . . . . 33 H HA . 16747 1 333 . 1 1 33 33 HIS HB2 H 1 3.085 0.000 . 2 . . . . 33 H HB2 . 16747 1 334 . 1 1 33 33 HIS HB3 H 1 2.952 0.000 . 2 . . . . 33 H HB3 . 16747 1 335 . 1 1 33 33 HIS HD2 H 1 7.133 0.000 . 1 . . . . 33 H HD2 . 16747 1 336 . 1 1 33 33 HIS HE1 H 1 8.436 0.000 . 1 . . . . 33 H HE1 . 16747 1 337 . 1 1 33 33 HIS CA C 13 52.379 0.000 . 1 . . . . 33 H CA . 16747 1 338 . 1 1 33 33 HIS CB C 13 26.588 0.000 . 1 . . . . 33 H CB . 16747 1 339 . 1 1 33 33 HIS CD2 C 13 117.453 0.000 . 1 . . . . 33 H CD2 . 16747 1 340 . 1 1 33 33 HIS CE1 C 13 133.744 0.000 . 1 . . . . 33 H CE1 . 16747 1 341 . 1 1 33 33 HIS N N 15 118.695 0.000 . 1 . . . . 33 H N . 16747 1 342 . 1 1 34 34 HIS H H 1 8.259 0.000 . 1 . . . . 34 H H . 16747 1 343 . 1 1 34 34 HIS HA H 1 4.593 0.000 . 1 . . . . 34 H HA . 16747 1 344 . 1 1 34 34 HIS HB2 H 1 3.129 0.000 . 2 . . . . 34 H HB2 . 16747 1 345 . 1 1 34 34 HIS HB3 H 1 3.034 0.000 . 2 . . . . 34 H HB3 . 16747 1 346 . 1 1 34 34 HIS HD2 H 1 7.175 0.000 . 1 . . . . 34 H HD2 . 16747 1 347 . 1 1 34 34 HIS HE1 H 1 8.477 0.000 . 1 . . . . 34 H HE1 . 16747 1 348 . 1 1 34 34 HIS CA C 13 52.461 0.000 . 1 . . . . 34 H CA . 16747 1 349 . 1 1 34 34 HIS CB C 13 26.653 0.000 . 1 . . . . 34 H CB . 16747 1 350 . 1 1 34 34 HIS CD2 C 13 117.630 0.000 . 1 . . . . 34 H CD2 . 16747 1 351 . 1 1 34 34 HIS CE1 C 13 133.783 0.000 . 1 . . . . 34 H CE1 . 16747 1 352 . 1 1 34 34 HIS N N 15 119.756 0.000 . 1 . . . . 34 H N . 16747 1 353 . 1 1 35 35 SER H H 1 8.202 0.000 . 1 . . . . 35 S H . 16747 1 354 . 1 1 35 35 SER HA H 1 4.405 0.000 . 1 . . . . 35 S HA . 16747 1 355 . 1 1 35 35 SER HB2 H 1 3.797 0.000 . 2 . . . . 35 S HB2 . 16747 1 356 . 1 1 35 35 SER HB3 H 1 3.746 0.000 . 2 . . . . 35 S HB3 . 16747 1 357 . 1 1 35 35 SER CA C 13 55.413 0.000 . 1 . . . . 35 S CA . 16747 1 358 . 1 1 35 35 SER CB C 13 61.326 0.000 . 1 . . . . 35 S CB . 16747 1 359 . 1 1 35 35 SER N N 15 117.374 0.000 . 1 . . . . 35 S N . 16747 1 360 . 1 1 36 36 SER H H 1 8.214 0.000 . 1 . . . . 36 S H . 16747 1 361 . 1 1 36 36 SER HA H 1 4.410 0.000 . 1 . . . . 36 S HA . 16747 1 362 . 1 1 36 36 SER HB2 H 1 3.817 0.000 . 2 . . . . 36 S HB2 . 16747 1 363 . 1 1 36 36 SER HB3 H 1 3.784 0.000 . 2 . . . . 36 S HB3 . 16747 1 364 . 1 1 36 36 SER CA C 13 55.682 0.000 . 1 . . . . 36 S CA . 16747 1 365 . 1 1 36 36 SER CB C 13 61.326 0.000 . 1 . . . . 36 S CB . 16747 1 366 . 1 1 36 36 SER N N 15 117.344 0.000 . 1 . . . . 36 S N . 16747 1 367 . 1 1 37 37 GLY H H 1 8.187 0.000 . 1 . . . . 37 G H . 16747 1 368 . 1 1 37 37 GLY HA2 H 1 3.918 0.000 . 2 . . . . 37 G HA . 16747 1 369 . 1 1 37 37 GLY HA3 H 1 3.918 0.000 . 2 . . . . 37 G HA . 16747 1 370 . 1 1 37 37 GLY CA C 13 42.700 0.000 . 1 . . . . 37 G CA . 16747 1 371 . 1 1 37 37 GLY N N 15 109.822 0.000 . 1 . . . . 37 G N . 16747 1 372 . 1 1 38 38 SER H H 1 7.980 0.000 . 1 . . . . 38 S H . 16747 1 373 . 1 1 38 38 SER HA H 1 4.403 0.000 . 1 . . . . 38 S HA . 16747 1 374 . 1 1 38 38 SER HB2 H 1 3.799 0.000 . 2 . . . . 38 S HB2 . 16747 1 375 . 1 1 38 38 SER HB3 H 1 3.737 0.000 . 2 . . . . 38 S HB3 . 16747 1 376 . 1 1 38 38 SER CA C 13 55.595 0.000 . 1 . . . . 38 S CA . 16747 1 377 . 1 1 38 38 SER CB C 13 61.326 0.000 . 1 . . . . 38 S CB . 16747 1 378 . 1 1 38 38 SER N N 15 114.874 0.000 . 1 . . . . 38 S N . 16747 1 379 . 1 1 39 39 SER H H 1 8.097 0.000 . 1 . . . . 39 S H . 16747 1 380 . 1 1 39 39 SER HA H 1 4.399 0.000 . 1 . . . . 39 S HA . 16747 1 381 . 1 1 39 39 SER HB2 H 1 3.809 0.000 . 2 . . . . 39 S HB2 . 16747 1 382 . 1 1 39 39 SER HB3 H 1 3.745 0.000 . 2 . . . . 39 S HB3 . 16747 1 383 . 1 1 39 39 SER CA C 13 55.782 0.000 . 1 . . . . 39 S CA . 16747 1 384 . 1 1 39 39 SER CB C 13 61.203 0.000 . 1 . . . . 39 S CB . 16747 1 385 . 1 1 39 39 SER N N 15 116.896 0.000 . 1 . . . . 39 S N . 16747 1 386 . 1 1 40 40 SER H H 1 7.940 0.000 . 1 . . . . 40 S H . 16747 1 387 . 1 1 40 40 SER HA H 1 4.320 0.000 . 1 . . . . 40 S HA . 16747 1 388 . 1 1 40 40 SER HB2 H 1 3.664 0.000 . 2 . . . . 40 S HB . 16747 1 389 . 1 1 40 40 SER HB3 H 1 3.664 0.000 . 2 . . . . 40 S HB . 16747 1 390 . 1 1 40 40 SER CA C 13 55.691 0.000 . 1 . . . . 40 S CA . 16747 1 391 . 1 1 40 40 SER CB C 13 61.221 0.000 . 1 . . . . 40 S CB . 16747 1 392 . 1 1 40 40 SER N N 15 116.337 0.000 . 1 . . . . 40 S N . 16747 1 393 . 1 1 41 41 TYR H H 1 7.798 0.000 . 1 . . . . 41 Y H . 16747 1 394 . 1 1 41 41 TYR HA H 1 4.433 0.000 . 1 . . . . 41 Y HA . 16747 1 395 . 1 1 41 41 TYR HB2 H 1 2.926 0.000 . 2 . . . . 41 Y HB2 . 16747 1 396 . 1 1 41 41 TYR HB3 H 1 2.801 0.000 . 2 . . . . 41 Y HB3 . 16747 1 397 . 1 1 41 41 TYR HD1 H 1 7.037 0.000 . 3 . . . . 41 Y HD . 16747 1 398 . 1 1 41 41 TYR HD2 H 1 7.037 0.000 . 3 . . . . 41 Y HD . 16747 1 399 . 1 1 41 41 TYR CA C 13 55.197 0.000 . 1 . . . . 41 Y CA . 16747 1 400 . 1 1 41 41 TYR CB C 13 36.080 0.000 . 1 . . . . 41 Y CB . 16747 1 401 . 1 1 41 41 TYR N N 15 120.673 0.000 . 1 . . . . 41 Y N . 16747 1 402 . 1 1 42 42 HIS H H 1 7.848 0.000 . 1 . . . . 42 H H . 16747 1 403 . 1 1 42 42 HIS HA H 1 4.613 0.000 . 1 . . . . 42 H HA . 16747 1 404 . 1 1 42 42 HIS HB2 H 1 3.146 0.000 . 2 . . . . 42 H HB2 . 16747 1 405 . 1 1 42 42 HIS HB3 H 1 3.054 0.000 . 2 . . . . 42 H HB3 . 16747 1 406 . 1 1 42 42 HIS HD2 H 1 7.122 0.000 . 1 . . . . 42 H HD2 . 16747 1 407 . 1 1 42 42 HIS CA C 13 52.073 0.000 . 1 . . . . 42 H CA . 16747 1 408 . 1 1 42 42 HIS CB C 13 27.006 0.000 . 1 . . . . 42 H CB . 16747 1 409 . 1 1 42 42 HIS N N 15 118.572 0.000 . 1 . . . . 42 H N . 16747 1 410 . 1 1 43 43 CYS H H 1 7.949 0.000 . 1 . . . . 43 C H . 16747 1 411 . 1 1 43 43 CYS HA H 1 4.391 0.000 . 1 . . . . 43 C HA . 16747 1 412 . 1 1 43 43 CYS HB2 H 1 3.197 0.000 . 2 . . . . 43 C HB2 . 16747 1 413 . 1 1 43 43 CYS HB3 H 1 2.904 0.000 . 2 . . . . 43 C HB3 . 16747 1 414 . 1 1 43 43 CYS CA C 13 53.789 0.000 . 1 . . . . 43 C CA . 16747 1 415 . 1 1 43 43 CYS CB C 13 31.310 0.000 . 1 . . . . 43 C CB . 16747 1 416 . 1 1 43 43 CYS N N 15 122.561 0.000 . 1 . . . . 43 C N . 16747 1 stop_ save_