data_30244 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30244 _Entry.Title ; Heterogeneous-backbone Foldamer Mimic of the Sp1-3 Zinc Finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-13 _Entry.Accession_date 2017-02-13 _Entry.Last_release_date 2017-05-10 _Entry.Original_release_date 2017-05-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 . 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 K. George K. L. . . 30244 2 W. Horne W. S. . . 30244 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID foldamer . 30244 'heterogeneous backbone' . 30244 'zinc finger' . 30244 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30244 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 213 30244 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 . . 2017-11-27 2017-02-13 update BMRB 'update entry citation' 30244 1 . . 2017-05-25 2017-02-13 original author 'original release' 30244 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5US3 'BMRB Entry Tracking System' 30244 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30244 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28509549 _Citation.Full_citation . _Citation.Title ; Heterogeneous-Backbone Foldamer Mimics of Zinc Finger Tertiary Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 139 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 7931 _Citation.Page_last 7938 _Citation.Year 2017 _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 K. George K. L. . . 30244 1 2 W. Horne W. S. . . 30244 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30244 _Assembly.ID 1 _Assembly.Name 'Heterogeneous-backbone Foldamer Mimic of the Sp1-3 Zinc Finger' _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 ; Heterogeneous-Backbone Variant of the Sp1-3 Zinc Finger: N-Me-Ala3, N-Me-Arg10, beta-3-Asp15, beta-3-Lys19, beta3-Lys22, beta-3-Gln25 ; _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 $entity_1 A A yes . . . . . . 30244 1 2 entity_2 2 $entity_ZN B A no . . . . . . 30244 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 4 4 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30244 1 2 coordination single . 1 . 1 CYS 7 7 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30244 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30244 _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 ; KYXCPECPKXFXRSXHLSXH IXTHXNKKX ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3484.174 _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 . LYS . 30244 1 2 . TYR . 30244 1 3 . MAA . 30244 1 4 . CYS . 30244 1 5 . PRO . 30244 1 6 . GLU . 30244 1 7 . CYS . 30244 1 8 . PRO . 30244 1 9 . LYS . 30244 1 10 . MMO . 30244 1 11 . PHE . 30244 1 12 . NLE . 30244 1 13 . ARG . 30244 1 14 . SER . 30244 1 15 . B3D . 30244 1 16 . HIS . 30244 1 17 . LEU . 30244 1 18 . SER . 30244 1 19 . B3K . 30244 1 20 . HIS . 30244 1 21 . ILE . 30244 1 22 . B3K . 30244 1 23 . THR . 30244 1 24 . HIS . 30244 1 25 . B3Q . 30244 1 26 . ASN . 30244 1 27 . LYS . 30244 1 28 . LYS . 30244 1 29 . NH2 . 30244 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 30244 1 . TYR 2 2 30244 1 . MAA 3 3 30244 1 . CYS 4 4 30244 1 . PRO 5 5 30244 1 . GLU 6 6 30244 1 . CYS 7 7 30244 1 . PRO 8 8 30244 1 . LYS 9 9 30244 1 . MMO 10 10 30244 1 . PHE 11 11 30244 1 . NLE 12 12 30244 1 . ARG 13 13 30244 1 . SER 14 14 30244 1 . B3D 15 15 30244 1 . HIS 16 16 30244 1 . LEU 17 17 30244 1 . SER 18 18 30244 1 . B3K 19 19 30244 1 . HIS 20 20 30244 1 . ILE 21 21 30244 1 . B3K 22 22 30244 1 . THR 23 23 30244 1 . HIS 24 24 30244 1 . B3Q 25 25 30244 1 . ASN 26 26 30244 1 . LYS 27 27 30244 1 . LYS 28 28 30244 1 . NH2 29 29 30244 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30244 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30244 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30244 2 ZN 'Three letter code' 30244 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 30244 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 30244 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30244 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 30244 _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' . . . . . . . . . . . . . . . . 30244 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 30244 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code 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 . _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 30244 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30244 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 30244 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30244 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 30244 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 30244 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 30244 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 30244 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30244 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 no no . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 30244 B3K CB CB CB CB . C . . S 0 . . . 1 no no . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 30244 B3K CG CG CG CG . C . . N 0 . . . 1 no no . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 30244 B3K CD CD CD CD . C . . N 0 . . . 1 no no . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 30244 B3K CE CE CE CE . C . . N 0 . . . 1 no no . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 30244 B3K CF CF CF CF . C . . N 0 . . . 1 no no . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 30244 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 30244 B3K CA CA CA CA . C . . N 0 . . . 1 no no . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 30244 B3K C C C C . C . . N 0 . . . 1 no no . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 30244 B3K O O O O . O . . N 0 . . . 1 no no . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 30244 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 30244 B3K H H H 1HN . H . . N 0 . . . 1 no no . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 30244 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 30244 B3K HB HB HB HB . H . . N 0 . . . 1 no no . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 30244 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 30244 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 30244 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 30244 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 30244 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 30244 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 30244 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 30244 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 30244 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 no no . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 30244 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 no no . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 30244 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 30244 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 30244 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 30244 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 no N 1 . 30244 B3K 2 . SING N H no N 2 . 30244 B3K 3 . SING N H2 no N 3 . 30244 B3K 4 . SING CB CG no N 4 . 30244 B3K 5 . SING CB CA no N 5 . 30244 B3K 6 . SING CB HB no N 6 . 30244 B3K 7 . SING CG CD no N 7 . 30244 B3K 8 . SING CG HG2 no N 8 . 30244 B3K 9 . SING CG HG3 no N 9 . 30244 B3K 10 . SING CD CE no N 10 . 30244 B3K 11 . SING CD HD2 no N 11 . 30244 B3K 12 . SING CD HD3 no N 12 . 30244 B3K 13 . SING CE CF no N 13 . 30244 B3K 14 . SING CE HE2 no N 14 . 30244 B3K 15 . SING CE HE3 no N 15 . 30244 B3K 16 . SING CF NZ no N 16 . 30244 B3K 17 . SING CF HF1 no N 17 . 30244 B3K 18 . SING CF HF2 no N 18 . 30244 B3K 19 . SING NZ HNZ1 no N 19 . 30244 B3K 20 . SING NZ HNZ2 no N 20 . 30244 B3K 21 . SING CA C no N 21 . 30244 B3K 22 . SING CA HA1 no N 22 . 30244 B3K 23 . SING CA HA2 no N 23 . 30244 B3K 24 . SING C OXT no N 24 . 30244 B3K 25 . DOUB C O no N 25 . 30244 B3K 26 . SING OXT HXT no N 26 . 30244 B3K stop_ save_ save_chem_comp_B3Q _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3Q _Chem_comp.Entry_ID 30244 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code 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 . _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 30244 B3Q C(CC(=O)N)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30244 B3Q IDNSGZOFDGAHTI-BYPYZUCNSA-N InChIKey InChI 1.03 30244 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 30244 B3Q N[C@@H](CCC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30244 B3Q N[CH](CCC(N)=O)CC(O)=O SMILES CACTVS 3.341 30244 B3Q O=C(N)CCC(N)CC(=O)O SMILES ACDLabs 10.04 30244 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 30244 B3Q '(3S)-3,6-diamino-6-oxohexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30244 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 no no . . . . 16.334 . 9.288 . 18.943 . -0.715 1.289 0.926 1 . 30244 B3Q CB CB CB CB . C . . S 0 . . . 1 no no . . . . 17.012 . 9.908 . 17.849 . -0.584 0.227 -0.081 2 . 30244 B3Q CG CG CG CG . C . . N 0 . . . 1 no no . . . . 17.432 . 11.309 . 18.298 . 0.776 -0.458 0.074 3 . 30244 B3Q CA CA CA CA . C . . N 0 . . . 1 no no . . . . 18.190 . 8.993 . 17.554 . -1.699 -0.803 0.116 4 . 30244 B3Q C C C C . C . . N 0 . . . 1 no no . . . . 17.903 . 7.821 . 16.615 . -3.033 -0.157 -0.156 5 . 30244 B3Q O O O O . O . . N 0 . . . 1 no no . . . . 17.599 . 8.016 . 15.451 . -3.086 1.007 -0.475 6 . 30244 B3Q HN HN HN HN . H . . N 0 . . . 1 no no . . . . 16.977 . 9.143 . 19.695 . -0.646 0.912 1.859 7 . 30244 B3Q HB HB HB HB . H . . N 0 . . . 1 no no . . . . 16.407 . 10.034 . 16.939 . -0.662 0.660 -1.078 8 . 30244 B3Q HG HG HG HG . H . . N 0 . . . 1 no no . . . . 17.036 . 11.504 . 19.305 . 0.889 -0.813 1.098 9 . 30244 B3Q HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 18.530 . 11.373 . 18.314 . 0.837 -1.302 -0.613 10 . 30244 B3Q HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.974 . 9.606 . 17.085 . -1.550 -1.635 -0.572 11 . 30244 B3Q HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 18.475 . 8.546 . 18.518 . -1.676 -1.171 1.142 12 . 30244 B3Q HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 15.588 . 9.879 . 19.251 . -0.029 2.014 0.777 13 . 30244 B3Q CD CD CD CD . C . . N 0 . . . 1 no no . . . . 16.874 . 12.357 . 17.317 . 1.889 0.542 -0.246 14 . 30244 B3Q OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.993 . 6.482 . 17.108 . -4.161 -0.876 -0.045 15 . 30244 B3Q CE CE CE CE . C . . N 0 . . . 1 no no . . . . 16.435 . 13.182 . 17.878 . 3.228 -0.132 -0.094 16 . 30244 B3Q H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 17.689 . 12.737 . 16.684 . 1.776 0.897 -1.270 17 . 30244 B3Q H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 16.103 . 11.893 . 16.684 . 1.827 1.386 0.441 18 . 30244 B3Q HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.788 . 5.872 . 16.409 . -4.993 -0.418 -0.229 19 . 30244 B3Q NF2 NF2 NF2 NF2 . N . . N 0 . . . 1 no no . . . . 17.012 . 14.107 . 17.878 . 4.361 0.560 -0.326 20 . 30244 B3Q OF1 OF1 OF1 OF1 . O . . N 0 . . . 1 no no . . . . 15.006 . 13.231 . 17.878 . 3.286 -1.298 0.238 21 . 30244 B3Q H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 16.649 . 14.892 . 18.380 . 4.315 1.492 -0.590 22 . 30244 B3Q H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 17.882 . 14.169 . 17.389 . 5.223 0.126 -0.228 23 . 30244 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 no N 1 . 30244 B3Q 2 . SING N HNA no N 2 . 30244 B3Q 3 . SING CB N no N 3 . 30244 B3Q 4 . SING CB CG no N 4 . 30244 B3Q 5 . SING CG HG no N 5 . 30244 B3Q 6 . SING CG HGA no N 6 . 30244 B3Q 7 . SING CG CD no N 7 . 30244 B3Q 8 . SING CA CB no N 8 . 30244 B3Q 9 . SING CA HA no N 9 . 30244 B3Q 10 . SING C CA no N 10 . 30244 B3Q 11 . SING C OXT no N 11 . 30244 B3Q 12 . DOUB O C no N 12 . 30244 B3Q 13 . SING HB CB no N 13 . 30244 B3Q 14 . SING HAA CA no N 14 . 30244 B3Q 15 . SING CD CE no N 15 . 30244 B3Q 16 . SING CD H8 no N 16 . 30244 B3Q 17 . SING CD H9 no N 17 . 30244 B3Q 18 . SING OXT HXT no N 18 . 30244 B3Q 19 . SING CE NF2 no N 19 . 30244 B3Q 20 . DOUB CE OF1 no N 20 . 30244 B3Q 21 . SING NF2 H11 no N 21 . 30244 B3Q 22 . SING NF2 H12 no N 22 . 30244 B3Q stop_ save_ save_chem_comp_MAA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAA _Chem_comp.Entry_ID 30244 _Chem_comp.ID MAA _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-L-alanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MAA _Chem_comp.PDB_code MAA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code MAA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 _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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1A7Z _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 CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 30244 MAA CN[C@@H](C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30244 MAA CN[CH](C)C(O)=O SMILES CACTVS 3.370 30244 MAA C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30244 MAA GDFAOVXKHJXLEI-VKHMYHEASA-N InChIKey InChI 1.03 30244 MAA InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 30244 MAA O=C(O)C(NC)C SMILES ACDLabs 12.01 30244 MAA 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 '(2S)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30244 MAA N-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 30244 MAA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -3.054 . 14.496 . 13.259 . -1.311 -0.577 0.238 1 . 30244 MAA CM CM CM CM . C . . N 0 . . . 1 no no . . . . -2.898 . 13.046 . 13.172 . -2.604 -0.347 -0.419 2 . 30244 MAA CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.203 . 15.328 . 12.404 . -0.293 0.359 -0.258 3 . 30244 MAA CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.911 . 15.670 . 11.074 . -0.383 1.671 0.524 4 . 30244 MAA C C C C . C . . N 0 . . . 1 no no . . . . -1.700 . 16.595 . 13.077 . 1.076 -0.243 -0.074 5 . 30244 MAA O O O O . O . . N 0 . . . 1 no no . . . . -1.691 . 17.690 . 12.565 . 1.192 -1.339 0.421 6 . 30244 MAA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -1.117 . 16.320 . 14.292 . 2.166 0.440 -0.458 7 . 30244 MAA H H H HN . H . . N 0 . . . 1 no yes . . . . -4.001 . 14.700 . 13.010 . -1.399 -0.516 1.242 8 . 30244 MAA HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 no no . . . . -3.598 . 12.559 . 13.867 . -2.938 0.671 -0.218 9 . 30244 MAA HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 no no . . . . -3.112 . 12.715 . 12.145 . -2.494 -0.487 -1.495 10 . 30244 MAA HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 no no . . . . -1.867 . 12.772 . 13.439 . -3.339 -1.054 -0.033 11 . 30244 MAA HA HA HA HA . H . . N 0 . . . 1 no no . . . . -1.313 . 14.716 . 12.196 . -0.465 0.555 -1.316 12 . 30244 MAA HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . -2.249 . 16.294 . 10.455 . -0.212 1.476 1.583 13 . 30244 MAA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -3.148 . 14.741 . 10.535 . 0.371 2.366 0.156 14 . 30244 MAA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . -3.841 . 16.219 . 11.284 . -1.374 2.107 0.391 15 . 30244 MAA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.723 . 17.111 . 14.641 . 3.023 0.013 -0.320 16 . 30244 MAA 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 CM no N 1 . 30244 MAA 2 . SING N CA no N 2 . 30244 MAA 3 . SING N H no N 3 . 30244 MAA 4 . SING CM HM1 no N 4 . 30244 MAA 5 . SING CM HM2 no N 5 . 30244 MAA 6 . SING CM HM3 no N 6 . 30244 MAA 7 . SING CA CB no N 7 . 30244 MAA 8 . SING CA C no N 8 . 30244 MAA 9 . SING CA HA no N 9 . 30244 MAA 10 . SING CB HB1 no N 10 . 30244 MAA 11 . SING CB HB2 no N 11 . 30244 MAA 12 . SING CB HB3 no N 12 . 30244 MAA 13 . DOUB C O no N 13 . 30244 MAA 14 . SING C OXT no N 14 . 30244 MAA 15 . SING OXT HXT no N 15 . 30244 MAA stop_ save_ save_chem_comp_MMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MMO _Chem_comp.Entry_ID 30244 _Chem_comp.ID MMO _Chem_comp.Provenance PDB _Chem_comp.Name N~2~-methyl-L-arginine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MMO _Chem_comp.PDB_code MMO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code MMO _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 ; _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 ARG _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 N4 O2' _Chem_comp.Formula_weight 188.228 _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 1EB1 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNC(CCCNC(=N)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30244 MMO CN[C@@H](CCCNC(N)=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30244 MMO CN[CH](CCCNC(N)=N)C(O)=O SMILES CACTVS 3.370 30244 MMO ; InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 ; InChI InChI 1.03 30244 MMO NTWVQPHTOUKMDI-YFKPBYRVSA-N InChIKey InChI 1.03 30244 MMO O=C(O)C(NC)CCCNC(=[N@H])N SMILES ACDLabs 12.01 30244 MMO [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30244 MMO 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 '(2S)-5-carbamimidamido-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30244 MMO N~2~-methyl-L-arginine 'SYSTEMATIC NAME' ACDLabs 12.01 30244 MMO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.133 . -11.401 . 15.837 . 2.160 -1.382 0.531 1 . 30244 MMO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.461 . -11.725 . 16.444 . 2.018 -0.169 -0.287 2 . 30244 MMO C C C C . C . . N 0 . . . 1 no no . . . . 14.731 . -10.762 . 17.610 . 3.190 0.744 -0.037 3 . 30244 MMO O O O O . O . . N 0 . . . 1 no no . . . . 15.622 . -9.910 . 17.535 . 3.780 0.697 1.016 4 . 30244 MMO CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.600 . -11.697 . 15.361 . 0.721 0.550 0.088 5 . 30244 MMO CG CG CG CG . C . . N 0 . . . 1 no no . . . . 15.302 . -12.698 . 14.211 . -0.475 -0.329 -0.282 6 . 30244 MMO CD CD CD CD . C . . N 0 . . . 1 no no . . . . 16.434 . -12.730 . 13.160 . -1.772 0.391 0.093 7 . 30244 MMO NE NE NE NE . N . . N 0 . . . 1 no no . . . . 16.663 . -11.409 . 12.544 . -2.918 -0.451 -0.261 8 . 30244 MMO CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 17.663 . -11.179 . 11.711 . -4.196 -0.010 -0.016 9 . 30244 MMO NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 18.536 . -12.110 . 11.361 . -4.400 1.221 0.561 10 . 30244 MMO NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 17.800 . -9.951 . 11.183 . -5.216 -0.759 -0.331 11 . 30244 MMO CN CN CN CN . C . . N 0 . . . 1 no no . . . . 12.809 . -10.043 . 15.332 . 3.015 -2.371 -0.138 12 . 30244 MMO H2 H2 H2 H . H . . N 0 . . . 1 no yes . . . . 13.045 . -12.008 . 15.047 . 2.514 -1.159 1.449 13 . 30244 MMO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.446 . -12.750 . 16.843 . 1.990 -0.444 -1.342 14 . 30244 MMO HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 15.669 . -10.682 . 14.942 . 0.711 0.746 1.160 15 . 30244 MMO HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 16.552 . -11.973 . 15.837 . 0.660 1.494 -0.454 16 . 30244 MMO HCG1 HCG1 HCG1 HCG1 . H . . N 0 . . . 0 no no . . . . 15.194 . -13.705 . 14.641 . -0.465 -0.525 -1.354 17 . 30244 MMO HCG2 HCG2 HCG2 HCG2 . H . . N 0 . . . 0 no no . . . . 14.370 . -12.393 . 13.713 . -0.413 -1.273 0.260 18 . 30244 MMO HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 17.362 . -13.051 . 13.655 . -1.782 0.586 1.165 19 . 30244 MMO HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 16.157 . -13.442 . 12.369 . -1.834 1.334 -0.449 20 . 30244 MMO HH21 HH21 HH21 HH21 . H . . N 0 . . . 0 no no . . . . 19.272 . -11.890 . 10.720 . -3.642 1.778 0.795 21 . 30244 MMO HH22 HH22 HH22 HH22 . H . . N 0 . . . 0 no no . . . . 18.460 . -13.033 . 11.737 . -5.303 1.532 0.734 22 . 30244 MMO HH11 HH11 HH11 HH11 . H . . N 0 . . . 0 no no . . . . 18.582 . -9.895 . 10.563 . -6.118 -0.448 -0.158 23 . 30244 MMO HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 11.785 . -10.035 . 14.931 . 3.092 -3.264 0.483 24 . 30244 MMO HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 12.886 . -9.318 . 16.155 . 2.581 -2.635 -1.102 25 . 30244 MMO HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 13.516 . -9.770 . 14.535 . 4.008 -1.949 -0.290 26 . 30244 MMO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.093 . -10.648 . 18.885 . 3.579 1.612 -0.985 27 . 30244 MMO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.498 . -9.946 . 19.381 . 4.336 2.177 -0.779 28 . 30244 MMO HE HE HE HE . H . . N 0 . . . 1 no no . . . . 16.038 . -10.660 . 12.765 . -2.774 -1.320 -0.668 29 . 30244 MMO 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 CA no N 1 . 30244 MMO 2 . SING N CN no N 2 . 30244 MMO 3 . SING N H2 no N 3 . 30244 MMO 4 . SING CA C no N 4 . 30244 MMO 5 . SING CA CB no N 5 . 30244 MMO 6 . SING CA HA no N 6 . 30244 MMO 7 . DOUB C O no N 7 . 30244 MMO 8 . SING CB CG no N 8 . 30244 MMO 9 . SING CB HCB1 no N 9 . 30244 MMO 10 . SING CB HCB2 no N 10 . 30244 MMO 11 . SING CG CD no N 11 . 30244 MMO 12 . SING CG HCG1 no N 12 . 30244 MMO 13 . SING CG HCG2 no N 13 . 30244 MMO 14 . SING CD NE no N 14 . 30244 MMO 15 . SING CD HCD1 no N 15 . 30244 MMO 16 . SING CD HCD2 no N 16 . 30244 MMO 17 . SING NE CZ no N 17 . 30244 MMO 18 . SING CZ NH2 no N 18 . 30244 MMO 19 . DOUB CZ NH1 no N 19 . 30244 MMO 20 . SING NH2 HH21 no N 20 . 30244 MMO 21 . SING NH2 HH22 no N 21 . 30244 MMO 22 . SING NH1 HH11 no N 22 . 30244 MMO 23 . SING CN HC1 no N 23 . 30244 MMO 24 . SING CN HC2 no N 24 . 30244 MMO 25 . SING CN HC3 no N 25 . 30244 MMO 26 . SING C OXT no N 26 . 30244 MMO 27 . SING OXT HXT no N 27 . 30244 MMO 28 . SING NE HE no N 28 . 30244 MMO stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30244 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30244 NH2 N SMILES ACDLabs 10.04 30244 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30244 NH2 [NH2] SMILES CACTVS 3.341 30244 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30244 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30244 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30244 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 30244 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30244 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30244 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30244 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30244 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30244 NH2 2 . SING N HN2 no N 2 . 30244 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 30244 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _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 LEU _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 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30244 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30244 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30244 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30244 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 30244 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 30244 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 30244 NLE 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 '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30244 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 30244 NLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 30244 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 30244 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 30244 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 30244 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 30244 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 30244 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 30244 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 30244 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 30244 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 30244 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 30244 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 30244 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 30244 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 30244 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 30244 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 30244 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 30244 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 30244 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 30244 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 30244 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 30244 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 30244 NLE 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 CA no N 1 . 30244 NLE 2 . SING N H no N 2 . 30244 NLE 3 . SING N HN2 no N 3 . 30244 NLE 4 . SING CA C no N 4 . 30244 NLE 5 . SING CA CB no N 5 . 30244 NLE 6 . SING CA HA no N 6 . 30244 NLE 7 . DOUB C O no N 7 . 30244 NLE 8 . SING C OXT no N 8 . 30244 NLE 9 . SING OXT HXT no N 9 . 30244 NLE 10 . SING CB CG no N 10 . 30244 NLE 11 . SING CB HB2 no N 11 . 30244 NLE 12 . SING CB HB3 no N 12 . 30244 NLE 13 . SING CG CD no N 13 . 30244 NLE 14 . SING CG HG2 no N 14 . 30244 NLE 15 . SING CG HG3 no N 15 . 30244 NLE 16 . SING CD CE no N 16 . 30244 NLE 17 . SING CD HD2 no N 17 . 30244 NLE 18 . SING CD HD3 no N 18 . 30244 NLE 19 . SING CE HE1 no N 19 . 30244 NLE 20 . SING CE HE2 no N 20 . 30244 NLE 21 . SING CE HE3 no N 21 . 30244 NLE stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30244 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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=1S/Zn/q+2 InChI InChI 1.03 30244 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30244 ZN [Zn++] SMILES CACTVS 3.341 30244 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30244 ZN [Zn+2] SMILES ACDLabs 10.04 30244 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30244 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30244 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30244 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30244 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30244 ZN stop_ save_ save_chem_comp_B3D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3D _Chem_comp.Entry_ID 30244 _Chem_comp.ID B3D _Chem_comp.Provenance PDB _Chem_comp.Name '3-AMINOPENTANEDIOIC ACID' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code B3D _Chem_comp.PDB_code B3D _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code B3D _Chem_comp.Number_atoms_all 19 _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/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) _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 ASP _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 BETA-HOMOASPARTATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 . _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 BBJIPMIXTXKYLZ-UHFFFAOYSA-N InChIKey InChI 1.03 30244 B3D C(C(CC(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30244 B3D C(C(CC(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30244 B3D InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) InChI InChI 1.03 30244 B3D NC(CC(O)=O)CC(O)=O SMILES CACTVS 3.370 30244 B3D NC(CC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.370 30244 B3D O=C(O)CC(N)CC(=O)O SMILES ACDLabs 12.01 30244 B3D 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 '3-aminopentanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30244 B3D '3-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30244 B3D 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 no no . . . . -3.773 . -8.508 . -0.815 . 3.689 -0.647 0.077 1 . 30244 B3D CD CD CD CD . C . . N 0 . . . 1 no no . . . . -2.684 . -8.200 . -1.360 . 2.471 -0.086 0.147 2 . 30244 B3D OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . -2.435 . -8.502 . -2.546 . 2.360 1.085 0.421 3 . 30244 B3D CG CG CG CG . C . . N 0 . . . 1 no no . . . . -1.591 . -7.486 . -0.614 . 1.242 -0.918 -0.117 4 . 30244 B3D CB CB CB CB . C . . N 0 . . . 1 no no . . . . -1.931 . -6.074 . -0.121 . -0.005 -0.045 0.025 5 . 30244 B3D N N N N . N . . N 0 . . . 1 no no . . . . -2.878 . -5.366 . -0.972 . -0.003 0.987 -1.020 6 . 30244 B3D CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.617 . -5.300 . -0.074 . -1.256 -0.914 -0.120 7 . 30244 B3D C C C C . C . . N 0 . . . 1 no no . . . . -0.677 . -4.342 . 1.091 . -2.482 -0.078 0.142 8 . 30244 B3D O O O O . O . . N 0 . . . 1 no no . . . . -0.421 . -4.723 . 2.241 . -2.368 1.093 0.417 9 . 30244 B3D OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -1.038 . -3.093 . 0.784 . -3.702 -0.634 0.071 10 . 30244 B3D HE1 HE1 HE1 HOE1 . H . . N 0 . . . 1 no no . . . . -4.318 . -8.976 . -1.437 . 4.447 -0.073 0.255 11 . 30244 B3D HG3 HG3 HG3 HG1 . H . . N 0 . . . 1 no no . . . . -1.327 . -8.095 . 0.263 . 1.288 -1.324 -1.128 12 . 30244 B3D HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.721 . -7.410 . -1.282 . 1.197 -1.737 0.601 13 . 30244 B3D HB HB HB HB . H . . N 0 . . . 1 no no . . . . -2.334 . -6.146 . 0.900 . -0.005 0.431 1.006 14 . 30244 B3D H H H HN1 . H . . N 0 . . . 1 no no . . . . -3.053 . -4.457 . -0.593 . 0.780 1.615 -0.907 15 . 30244 B3D H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . -2.496 . -5.275 . -1.892 . -0.003 0.571 -1.939 16 . 30244 B3D HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 0.222 . -5.998 . 0.061 . -1.302 -1.319 -1.130 17 . 30244 B3D HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . -0.481 . -4.740 . -1.011 . -1.214 -1.733 0.599 18 . 30244 B3D HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -1.063 . -2.567 . 1.575 . -4.458 -0.058 0.247 19 . 30244 B3D 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 OE1 CD no N 1 . 30244 B3D 2 . SING OE1 HE1 no N 2 . 30244 B3D 3 . DOUB CD OE2 no N 3 . 30244 B3D 4 . SING CD CG no N 4 . 30244 B3D 5 . SING CG CB no N 5 . 30244 B3D 6 . SING CG HG3 no N 6 . 30244 B3D 7 . SING CG HG2 no N 7 . 30244 B3D 8 . SING CB N no N 8 . 30244 B3D 9 . SING CB CA no N 9 . 30244 B3D 10 . SING CB HB no N 10 . 30244 B3D 11 . SING N H no N 11 . 30244 B3D 12 . SING N H2 no N 12 . 30244 B3D 13 . SING CA C no N 13 . 30244 B3D 14 . SING CA HA1 no N 14 . 30244 B3D 15 . SING CA HA2 no N 15 . 30244 B3D 16 . SING C OXT no N 16 . 30244 B3D 17 . DOUB C O no N 17 . 30244 B3D 18 . SING OXT HXT no N 18 . 30244 B3D stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30244 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM NA DSS, 1.5 mM NA zinc chloride, 1.25 mM NA peptide, 9:1 H2O/D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '9:1 H2O/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 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30244 1 2 peptide 'natural abundance' . . 1 $entity_1 . . 1.25 . . mM . . . . 30244 1 3 'zinc chloride' 'natural abundance' . . . . . . 1.5 . . mM . . . . 30244 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 30244 _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' 5 . mM 30244 1 pH 7.0 . pH 30244 1 pressure 1 . atm 30244 1 temperature 277 . K 30244 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30244 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30244 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30244 1 'structure calculation' 30244 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30244 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30244 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30244 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30244 _Software.ID 3 _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' . . 30244 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30244 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 30244 _NMR_spectrometer.ID 1 _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 30244 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 30244 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 30244 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30244 1 2 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30244 1 3 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30244 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 30244 _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.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 internal direct 1 . . . . . 30244 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 30244 _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 $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 TOCSY' . . . 30244 1 2 '2D COSY' . . . 30244 1 3 '2D NOESY' . . . 30244 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.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 2 2 TYR H H 1 9.011 0.00 . 1 . . . . A 2 TYR H . 30244 1 2 . 1 1 2 2 TYR HA H 1 5.142 0.00 . 1 . . . . A 2 TYR HA . 30244 1 3 . 1 1 2 2 TYR HB2 H 1 2.600 0.00 . 2 . . . . A 2 TYR HB2 . 30244 1 4 . 1 1 2 2 TYR HB3 H 1 3.028 0.00 . 2 . . . . A 2 TYR HB3 . 30244 1 5 . 1 1 2 2 TYR HD1 H 1 7.019 0.00 . 3 . . . . A 2 TYR HD1 . 30244 1 6 . 1 1 2 2 TYR HD2 H 1 7.019 0.00 . 3 . . . . A 2 TYR HD2 . 30244 1 7 . 1 1 2 2 TYR HE1 H 1 6.879 0.00 . 3 . . . . A 2 TYR HE1 . 30244 1 8 . 1 1 2 2 TYR HE2 H 1 6.879 0.00 . 3 . . . . A 2 TYR HE2 . 30244 1 9 . 1 1 3 3 MAA HA H 1 5.425 0.00 . 1 . . . . A 3 MAA HA . 30244 1 10 . 1 1 3 3 MAA HB1 H 1 1.481 0.00 . 1 . . . . A 3 MAA HB1 . 30244 1 11 . 1 1 3 3 MAA HB2 H 1 1.481 0.00 . 1 . . . . A 3 MAA HB2 . 30244 1 12 . 1 1 3 3 MAA HB3 H 1 1.481 0.00 . 1 . . . . A 3 MAA HB3 . 30244 1 13 . 1 1 3 3 MAA HM1 H 1 3.403 0.00 . 1 . . . . A 3 MAA HM1 . 30244 1 14 . 1 1 3 3 MAA HM2 H 1 3.403 0.00 . 1 . . . . A 3 MAA HM2 . 30244 1 15 . 1 1 3 3 MAA HM3 H 1 3.403 0.00 . 1 . . . . A 3 MAA HM3 . 30244 1 16 . 1 1 4 4 CYS H H 1 8.644 0.00 . 1 . . . . A 4 CYS H . 30244 1 17 . 1 1 4 4 CYS HA H 1 4.863 0.00 . 1 . . . . A 4 CYS HA . 30244 1 18 . 1 1 4 4 CYS HB2 H 1 2.867 0.00 . 2 . . . . A 4 CYS HB2 . 30244 1 19 . 1 1 4 4 CYS HB3 H 1 3.734 0.00 . 2 . . . . A 4 CYS HB3 . 30244 1 20 . 1 1 5 5 PRO HA H 1 4.599 0.00 . 1 . . . . A 5 PRO HA . 30244 1 21 . 1 1 5 5 PRO HB2 H 1 2.394 0.00 . 1 . . . . A 5 PRO HB2 . 30244 1 22 . 1 1 5 5 PRO HB3 H 1 2.394 0.00 . 1 . . . . A 5 PRO HB3 . 30244 1 23 . 1 1 5 5 PRO HG2 H 1 2.069 0.00 . 2 . . . . A 5 PRO HG2 . 30244 1 24 . 1 1 5 5 PRO HG3 H 1 2.155 0.00 . 2 . . . . A 5 PRO HG3 . 30244 1 25 . 1 1 5 5 PRO HD2 H 1 3.931 0.00 . 2 . . . . A 5 PRO HD2 . 30244 1 26 . 1 1 5 5 PRO HD3 H 1 4.503 0.00 . 2 . . . . A 5 PRO HD3 . 30244 1 27 . 1 1 6 6 GLU H H 1 9.683 0.00 . 1 . . . . A 6 GLU H . 30244 1 28 . 1 1 6 6 GLU HA H 1 4.454 0.00 . 1 . . . . A 6 GLU HA . 30244 1 29 . 1 1 6 6 GLU HB2 H 1 0.603 0.00 . 2 . . . . A 6 GLU HB2 . 30244 1 30 . 1 1 6 6 GLU HB3 H 1 1.645 0.00 . 2 . . . . A 6 GLU HB3 . 30244 1 31 . 1 1 6 6 GLU HG2 H 1 1.833 0.00 . 2 . . . . A 6 GLU HG2 . 30244 1 32 . 1 1 6 6 GLU HG3 H 1 1.875 0.00 . 2 . . . . A 6 GLU HG3 . 30244 1 33 . 1 1 7 7 CYS H H 1 8.193 0.00 . 1 . . . . A 7 CYS H . 30244 1 34 . 1 1 7 7 CYS HA H 1 5.166 0.00 . 1 . . . . A 7 CYS HA . 30244 1 35 . 1 1 7 7 CYS HB2 H 1 3.149 0.00 . 2 . . . . A 7 CYS HB2 . 30244 1 36 . 1 1 7 7 CYS HB3 H 1 3.470 0.00 . 2 . . . . A 7 CYS HB3 . 30244 1 37 . 1 1 8 8 PRO HA H 1 4.697 0.00 . 1 . . . . A 8 PRO HA . 30244 1 38 . 1 1 8 8 PRO HB2 H 1 2.022 0.00 . 2 . . . . A 8 PRO HB2 . 30244 1 39 . 1 1 8 8 PRO HB3 H 1 2.328 0.00 . 2 . . . . A 8 PRO HB3 . 30244 1 40 . 1 1 8 8 PRO HG2 H 1 1.978 0.00 . 1 . . . . A 8 PRO HG2 . 30244 1 41 . 1 1 8 8 PRO HG3 H 1 1.978 0.00 . 1 . . . . A 8 PRO HG3 . 30244 1 42 . 1 1 8 8 PRO HD2 H 1 3.644 0.00 . 2 . . . . A 8 PRO HD2 . 30244 1 43 . 1 1 8 8 PRO HD3 H 1 3.854 0.00 . 2 . . . . A 8 PRO HD3 . 30244 1 44 . 1 1 9 9 LYS H H 1 8.332 0.00 . 1 . . . . A 9 LYS H . 30244 1 45 . 1 1 9 9 LYS HA H 1 4.415 0.00 . 1 . . . . A 9 LYS HA . 30244 1 46 . 1 1 9 9 LYS HB2 H 1 1.431 0.00 . 1 . . . . A 9 LYS HB2 . 30244 1 47 . 1 1 9 9 LYS HB3 H 1 1.431 0.00 . 1 . . . . A 9 LYS HB3 . 30244 1 48 . 1 1 9 9 LYS HG2 H 1 1.282 0.00 . 1 . . . . A 9 LYS HG2 . 30244 1 49 . 1 1 9 9 LYS HG3 H 1 1.282 0.00 . 1 . . . . A 9 LYS HG3 . 30244 1 50 . 1 1 9 9 LYS HD2 H 1 1.571 0.00 . 2 . . . . A 9 LYS HD2 . 30244 1 51 . 1 1 9 9 LYS HD3 H 1 1.644 0.00 . 2 . . . . A 9 LYS HD3 . 30244 1 52 . 1 1 9 9 LYS HE2 H 1 3.010 0.00 . 1 . . . . A 9 LYS HE2 . 30244 1 53 . 1 1 9 9 LYS HE3 H 1 3.010 0.00 . 1 . . . . A 9 LYS HE3 . 30244 1 54 . 1 1 10 10 MMO HA H 1 5.656 0.00 . 1 . . . . A 10 MMO HA . 30244 1 55 . 1 1 10 10 MMO HC1 H 1 2.914 0.00 . 1 . . . . A 10 MMO HC1 . 30244 1 56 . 1 1 10 10 MMO HC2 H 1 2.914 0.00 . 1 . . . . A 10 MMO HC2 . 30244 1 57 . 1 1 10 10 MMO HC3 H 1 2.914 0.00 . 1 . . . . A 10 MMO HC3 . 30244 1 58 . 1 1 10 10 MMO HCB1 H 1 1.810 0.00 . 2 . . . . A 10 MMO HCB1 . 30244 1 59 . 1 1 10 10 MMO HCB2 H 1 1.568 0.00 . 2 . . . . A 10 MMO HCB2 . 30244 1 60 . 1 1 10 10 MMO HCD1 H 1 3.066 0.00 . 2 . . . . A 10 MMO HCD1 . 30244 1 61 . 1 1 10 10 MMO HCD2 H 1 3.066 0.00 . 2 . . . . A 10 MMO HCD2 . 30244 1 62 . 1 1 10 10 MMO HCG1 H 1 1.512 0.00 . 2 . . . . A 10 MMO HCG1 . 30244 1 63 . 1 1 10 10 MMO HCG2 H 1 1.332 0.00 . 2 . . . . A 10 MMO HCG2 . 30244 1 64 . 1 1 11 11 PHE H H 1 8.717 0.00 . 1 . . . . A 11 PHE H . 30244 1 65 . 1 1 11 11 PHE HA H 1 4.740 0.01 . 1 . . . . A 11 PHE HA . 30244 1 66 . 1 1 11 11 PHE HB2 H 1 2.597 0.00 . 2 . . . . A 11 PHE HB2 . 30244 1 67 . 1 1 11 11 PHE HB3 H 1 3.357 0.00 . 2 . . . . A 11 PHE HB3 . 30244 1 68 . 1 1 11 11 PHE HD1 H 1 7.059 0.00 . 3 . . . . A 11 PHE HD1 . 30244 1 69 . 1 1 11 11 PHE HD2 H 1 7.059 0.00 . 3 . . . . A 11 PHE HD2 . 30244 1 70 . 1 1 11 11 PHE HE1 H 1 6.753 0.00 . 3 . . . . A 11 PHE HE1 . 30244 1 71 . 1 1 11 11 PHE HE2 H 1 6.753 0.00 . 3 . . . . A 11 PHE HE2 . 30244 1 72 . 1 1 11 11 PHE HZ H 1 5.990 0.00 . 1 . . . . A 11 PHE HZ . 30244 1 73 . 1 1 12 12 NLE HA H 1 4.341 0.00 . 1 . . . . A 12 NLE HA . 30244 1 74 . 1 1 12 12 NLE HB2 H 1 1.970 0.00 . 2 . . . . A 12 NLE HB2 . 30244 1 75 . 1 1 12 12 NLE HB3 H 1 2.019 0.00 . 2 . . . . A 12 NLE HB3 . 30244 1 76 . 1 1 12 12 NLE HD2 H 1 1.415 0.00 . 2 . . . . A 12 NLE HD2 . 30244 1 77 . 1 1 12 12 NLE HD3 H 1 1.415 0.00 . 2 . . . . A 12 NLE HD3 . 30244 1 78 . 1 1 12 12 NLE HE1 H 1 0.931 0.00 . 2 . . . . A 12 NLE HE1 . 30244 1 79 . 1 1 12 12 NLE HE2 H 1 0.931 0.00 . 1 . . . . A 12 NLE HE2 . 30244 1 80 . 1 1 12 12 NLE HE3 H 1 0.931 0.00 . 1 . . . . A 12 NLE HE3 . 30244 1 81 . 1 1 12 12 NLE HG2 H 1 1.522 0.00 . 1 . . . . A 12 NLE HG2 . 30244 1 82 . 1 1 12 12 NLE HG3 H 1 1.522 0.00 . 2 . . . . A 12 NLE HG3 . 30244 1 83 . 1 1 13 13 ARG H H 1 7.854 0.00 . 1 . . . . A 13 ARG H . 30244 1 84 . 1 1 13 13 ARG HA H 1 4.947 0.00 . 1 . . . . A 13 ARG HA . 30244 1 85 . 1 1 13 13 ARG HB2 H 1 1.987 0.00 . 1 . . . . A 13 ARG HB2 . 30244 1 86 . 1 1 13 13 ARG HB3 H 1 1.987 0.00 . 1 . . . . A 13 ARG HB3 . 30244 1 87 . 1 1 13 13 ARG HG2 H 1 1.541 0.00 . 2 . . . . A 13 ARG HG2 . 30244 1 88 . 1 1 13 13 ARG HG3 H 1 1.647 0.00 . 2 . . . . A 13 ARG HG3 . 30244 1 89 . 1 1 13 13 ARG HD2 H 1 3.198 0.00 . 2 . . . . A 13 ARG HD2 . 30244 1 90 . 1 1 13 13 ARG HD3 H 1 3.198 0.00 . 2 . . . . A 13 ARG HD3 . 30244 1 91 . 1 1 13 13 ARG HE H 1 7.137 0.00 . 1 . . . . A 13 ARG HE . 30244 1 92 . 1 1 14 14 SER H H 1 8.610 0.00 . 1 . . . . A 14 SER H . 30244 1 93 . 1 1 14 14 SER HA H 1 3.535 0.00 . 1 . . . . A 14 SER HA . 30244 1 94 . 1 1 14 14 SER HB2 H 1 3.416 0.00 . 2 . . . . A 14 SER HB2 . 30244 1 95 . 1 1 14 14 SER HB3 H 1 3.416 0.00 . 2 . . . . A 14 SER HB3 . 30244 1 96 . 1 1 15 15 B3D H H 1 8.451 0.00 . 1 . . . . A 15 B3D H . 30244 1 97 . 1 1 15 15 B3D HA1 H 1 2.366 0.00 . 2 . . . . A 15 B3D HA1 . 30244 1 98 . 1 1 15 15 B3D HA2 H 1 2.447 0.00 . 2 . . . . A 15 B3D HA2 . 30244 1 99 . 1 1 15 15 B3D HB H 1 4.650 0.00 . 1 . . . . A 15 B3D HB . 30244 1 100 . 1 1 15 15 B3D HG2 H 1 2.362 0.00 . 2 . . . . A 15 B3D HG2 . 30244 1 101 . 1 1 15 15 B3D HG3 H 1 2.362 0.00 . 2 . . . . A 15 B3D HG3 . 30244 1 102 . 1 1 16 16 HIS H H 1 7.138 0.00 . 1 . . . . A 16 HIS H . 30244 1 103 . 1 1 16 16 HIS HA H 1 4.345 0.00 . 1 . . . . A 16 HIS HA . 30244 1 104 . 1 1 16 16 HIS HB2 H 1 3.376 0.00 . 2 . . . . A 16 HIS HB2 . 30244 1 105 . 1 1 16 16 HIS HB3 H 1 3.431 0.00 . 2 . . . . A 16 HIS HB3 . 30244 1 106 . 1 1 16 16 HIS HD1 H 1 7.090 0.00 . 1 . . . . A 16 HIS HD1 . 30244 1 107 . 1 1 16 16 HIS HE1 H 1 6.932 0.00 . 1 . . . . A 16 HIS HE1 . 30244 1 108 . 1 1 17 17 LEU H H 1 7.684 0.00 . 1 . . . . A 17 LEU H . 30244 1 109 . 1 1 17 17 LEU HA H 1 3.181 0.00 . 1 . . . . A 17 LEU HA . 30244 1 110 . 1 1 17 17 LEU HB2 H 1 2.108 0.00 . 2 . . . . A 17 LEU HB2 . 30244 1 111 . 1 1 17 17 LEU HB3 H 1 2.108 0.00 . 2 . . . . A 17 LEU HB3 . 30244 1 112 . 1 1 17 17 LEU HG H 1 1.499 0.00 . 1 . . . . A 17 LEU HG . 30244 1 113 . 1 1 17 17 LEU HD11 H 1 0.899 0.00 . 2 . . . . A 17 LEU HD11 . 30244 1 114 . 1 1 17 17 LEU HD12 H 1 0.899 0.00 . 2 . . . . A 17 LEU HD12 . 30244 1 115 . 1 1 17 17 LEU HD13 H 1 0.899 0.00 . 2 . . . . A 17 LEU HD13 . 30244 1 116 . 1 1 17 17 LEU HD21 H 1 1.129 0.00 . 2 . . . . A 17 LEU HD21 . 30244 1 117 . 1 1 17 17 LEU HD22 H 1 1.129 0.00 . 2 . . . . A 17 LEU HD22 . 30244 1 118 . 1 1 17 17 LEU HD23 H 1 1.129 0.00 . 2 . . . . A 17 LEU HD23 . 30244 1 119 . 1 1 18 18 SER H H 1 7.943 0.00 . 1 . . . . A 18 SER H . 30244 1 120 . 1 1 18 18 SER HA H 1 3.994 0.00 . 1 . . . . A 18 SER HA . 30244 1 121 . 1 1 18 18 SER HB2 H 1 3.932 0.00 . 1 . . . . A 18 SER HB2 . 30244 1 122 . 1 1 18 18 SER HB3 H 1 3.932 0.00 . 1 . . . . A 18 SER HB3 . 30244 1 123 . 1 1 19 19 B3K H H 1 7.600 0.00 . 1 . . . . A 19 B3K H . 30244 1 124 . 1 1 19 19 B3K HA1 H 1 2.365 0.00 . 2 . . . . A 19 B3K HA1 . 30244 1 125 . 1 1 19 19 B3K HA2 H 1 2.434 0.00 . 2 . . . . A 19 B3K HA2 . 30244 1 126 . 1 1 19 19 B3K HB H 1 4.103 0.00 . 1 . . . . A 19 B3K HB . 30244 1 127 . 1 1 19 19 B3K HD2 H 1 1.355 0.00 . 2 . . . . A 19 B3K HD2 . 30244 1 128 . 1 1 19 19 B3K HD3 H 1 1.355 0.00 . 2 . . . . A 19 B3K HD3 . 30244 1 129 . 1 1 19 19 B3K HE2 H 1 1.588 0.00 . 2 . . . . A 19 B3K HE2 . 30244 1 130 . 1 1 19 19 B3K HE3 H 1 1.588 0.00 . 2 . . . . A 19 B3K HE3 . 30244 1 131 . 1 1 19 19 B3K HF1 H 1 2.925 0.00 . 2 . . . . A 19 B3K HF1 . 30244 1 132 . 1 1 19 19 B3K HF2 H 1 2.925 0.00 . 2 . . . . A 19 B3K HF2 . 30244 1 133 . 1 1 19 19 B3K HG2 H 1 1.536 0.00 . 2 . . . . A 19 B3K HG2 . 30244 1 134 . 1 1 19 19 B3K HG3 H 1 1.536 0.00 . 2 . . . . A 19 B3K HG3 . 30244 1 135 . 1 1 20 20 HIS H H 1 8.176 0.00 . 1 . . . . A 20 HIS H . 30244 1 136 . 1 1 20 20 HIS HA H 1 4.212 0.00 . 1 . . . . A 20 HIS HA . 30244 1 137 . 1 1 20 20 HIS HB2 H 1 2.709 0.00 . 2 . . . . A 20 HIS HB2 . 30244 1 138 . 1 1 20 20 HIS HB3 H 1 3.293 0.00 . 2 . . . . A 20 HIS HB3 . 30244 1 139 . 1 1 20 20 HIS HD2 H 1 7.159 0.00 . 1 . . . . A 20 HIS HD2 . 30244 1 140 . 1 1 20 20 HIS HE1 H 1 7.887 0.00 . 1 . . . . A 20 HIS HE1 . 30244 1 141 . 1 1 21 21 ILE H H 1 8.980 0.00 . 1 . . . . A 21 ILE H . 30244 1 142 . 1 1 21 21 ILE HA H 1 3.425 0.00 . 1 . . . . A 21 ILE HA . 30244 1 143 . 1 1 21 21 ILE HB H 1 1.939 0.00 . 1 . . . . A 21 ILE HB . 30244 1 144 . 1 1 21 21 ILE HG12 H 1 1.390 0.00 . 2 . . . . A 21 ILE HG12 . 30244 1 145 . 1 1 21 21 ILE HG13 H 1 1.390 0.00 . 2 . . . . A 21 ILE HG13 . 30244 1 146 . 1 1 21 21 ILE HG21 H 1 0.974 0.00 . 1 . . . . A 21 ILE HG21 . 30244 1 147 . 1 1 21 21 ILE HG22 H 1 0.974 0.00 . 1 . . . . A 21 ILE HG22 . 30244 1 148 . 1 1 21 21 ILE HG23 H 1 0.974 0.00 . 1 . . . . A 21 ILE HG23 . 30244 1 149 . 1 1 21 21 ILE HD11 H 1 0.938 0.00 . 1 . . . . A 21 ILE HD11 . 30244 1 150 . 1 1 21 21 ILE HD12 H 1 0.938 0.00 . 1 . . . . A 21 ILE HD12 . 30244 1 151 . 1 1 21 21 ILE HD13 H 1 0.938 0.00 . 1 . . . . A 21 ILE HD13 . 30244 1 152 . 1 1 22 22 B3K H H 1 6.900 0.00 . 1 . . . . A 22 B3K H . 30244 1 153 . 1 1 22 22 B3K HA1 H 1 2.359 0.00 . 2 . . . . A 22 B3K HA1 . 30244 1 154 . 1 1 22 22 B3K HA2 H 1 2.526 0.00 . 2 . . . . A 22 B3K HA2 . 30244 1 155 . 1 1 22 22 B3K HB H 1 3.987 0.00 . 1 . . . . A 22 B3K HB . 30244 1 156 . 1 1 22 22 B3K HD2 H 1 1.390 0.00 . 2 . . . . A 22 B3K HD2 . 30244 1 157 . 1 1 22 22 B3K HD3 H 1 1.390 0.00 . 2 . . . . A 22 B3K HD3 . 30244 1 158 . 1 1 22 22 B3K HE2 H 1 1.515 0.00 . 2 . . . . A 22 B3K HE2 . 30244 1 159 . 1 1 22 22 B3K HE3 H 1 1.515 0.00 . 2 . . . . A 22 B3K HE3 . 30244 1 160 . 1 1 22 22 B3K HF1 H 1 2.985 0.00 . 2 . . . . A 22 B3K HF1 . 30244 1 161 . 1 1 22 22 B3K HF2 H 1 2.985 0.00 . 2 . . . . A 22 B3K HF2 . 30244 1 162 . 1 1 22 22 B3K HG2 H 1 1.630 0.00 . 2 . . . . A 22 B3K HG2 . 30244 1 163 . 1 1 22 22 B3K HG3 H 1 1.630 0.00 . 2 . . . . A 22 B3K HG3 . 30244 1 164 . 1 1 23 23 THR H H 1 7.570 0.00 . 1 . . . . A 23 THR H . 30244 1 165 . 1 1 23 23 THR HA H 1 3.908 0.00 . 1 . . . . A 23 THR HA . 30244 1 166 . 1 1 23 23 THR HB H 1 3.794 0.00 . 1 . . . . A 23 THR HB . 30244 1 167 . 1 1 23 23 THR HG21 H 1 1.020 0.00 . 1 . . . . A 23 THR HG21 . 30244 1 168 . 1 1 23 23 THR HG22 H 1 1.020 0.00 . 1 . . . . A 23 THR HG22 . 30244 1 169 . 1 1 23 23 THR HG23 H 1 1.020 0.00 . 1 . . . . A 23 THR HG23 . 30244 1 170 . 1 1 24 24 HIS H H 1 7.776 0.00 . 1 . . . . A 24 HIS H . 30244 1 171 . 1 1 24 24 HIS HA H 1 4.776 0.00 . 1 . . . . A 24 HIS HA . 30244 1 172 . 1 1 24 24 HIS HB2 H 1 3.272 0.00 . 2 . . . . A 24 HIS HB2 . 30244 1 173 . 1 1 24 24 HIS HB3 H 1 3.357 0.00 . 2 . . . . A 24 HIS HB3 . 30244 1 174 . 1 1 24 24 HIS HD2 H 1 6.383 0.00 . 1 . . . . A 24 HIS HD2 . 30244 1 175 . 1 1 24 24 HIS HE1 H 1 7.900 0.00 . 1 . . . . A 24 HIS HE1 . 30244 1 176 . 1 1 25 25 B3Q H8 H 1 2.447 0.00 . 2 . . . . A 25 B3Q H8 . 30244 1 177 . 1 1 25 25 B3Q H9 H 1 2.322 0.00 . 2 . . . . A 25 B3Q H9 . 30244 1 178 . 1 1 25 25 B3Q H11 H 1 6.907 0.00 . 2 . . . . A 25 B3Q H11 . 30244 1 179 . 1 1 25 25 B3Q H12 H 1 7.663 0.00 . 2 . . . . A 25 B3Q H12 . 30244 1 180 . 1 1 25 25 B3Q HA H 1 2.545 0.00 . 2 . . . . A 25 B3Q HA . 30244 1 181 . 1 1 25 25 B3Q HAA H 1 2.545 0.00 . 2 . . . . A 25 B3Q HAA . 30244 1 182 . 1 1 25 25 B3Q HB H 1 4.242 0.00 . 1 . . . . A 25 B3Q HB . 30244 1 183 . 1 1 25 25 B3Q HG H 1 1.908 0.00 . 2 . . . . A 25 B3Q HG . 30244 1 184 . 1 1 25 25 B3Q HGA H 1 1.725 0.00 . 2 . . . . A 25 B3Q HGA . 30244 1 185 . 1 1 25 25 B3Q HN H 1 7.496 0.00 . 1 . . . . A 25 B3Q HN . 30244 1 186 . 1 1 26 26 ASN H H 1 8.519 0.00 . 1 . . . . A 26 ASN H . 30244 1 187 . 1 1 26 26 ASN HA H 1 4.609 0.00 . 1 . . . . A 26 ASN HA . 30244 1 188 . 1 1 26 26 ASN HB2 H 1 2.764 0.00 . 2 . . . . A 26 ASN HB2 . 30244 1 189 . 1 1 26 26 ASN HB3 H 1 2.851 0.00 . 2 . . . . A 26 ASN HB3 . 30244 1 190 . 1 1 26 26 ASN HD21 H 1 7.015 0.00 . 2 . . . . A 26 ASN HD21 . 30244 1 191 . 1 1 26 26 ASN HD22 H 1 7.738 0.00 . 2 . . . . A 26 ASN HD22 . 30244 1 192 . 1 1 27 27 LYS H H 1 8.471 0.00 . 1 . . . . A 27 LYS H . 30244 1 193 . 1 1 27 27 LYS HA H 1 4.319 0.00 . 1 . . . . A 27 LYS HA . 30244 1 194 . 1 1 27 27 LYS HB2 H 1 1.795 0.00 . 2 . . . . A 27 LYS HB2 . 30244 1 195 . 1 1 27 27 LYS HB3 H 1 1.898 0.00 . 2 . . . . A 27 LYS HB3 . 30244 1 196 . 1 1 27 27 LYS HG2 H 1 1.445 0.00 . 2 . . . . A 27 LYS HG2 . 30244 1 197 . 1 1 27 27 LYS HG3 H 1 1.445 0.00 . 2 . . . . A 27 LYS HG3 . 30244 1 198 . 1 1 27 27 LYS HD2 H 1 1.688 0.00 . 2 . . . . A 27 LYS HD2 . 30244 1 199 . 1 1 27 27 LYS HD3 H 1 1.688 0.00 . 2 . . . . A 27 LYS HD3 . 30244 1 200 . 1 1 27 27 LYS HE2 H 1 3.005 0.00 . 2 . . . . A 27 LYS HE2 . 30244 1 201 . 1 1 27 27 LYS HE3 H 1 3.005 0.00 . 2 . . . . A 27 LYS HE3 . 30244 1 202 . 1 1 28 28 LYS H H 1 8.434 0.00 . 1 . . . . A 28 LYS H . 30244 1 203 . 1 1 28 28 LYS HA H 1 4.259 0.00 . 1 . . . . A 28 LYS HA . 30244 1 204 . 1 1 28 28 LYS HB2 H 1 1.804 0.00 . 2 . . . . A 28 LYS HB2 . 30244 1 205 . 1 1 28 28 LYS HB3 H 1 1.860 0.00 . 2 . . . . A 28 LYS HB3 . 30244 1 206 . 1 1 28 28 LYS HG2 H 1 1.459 0.00 . 2 . . . . A 28 LYS HG2 . 30244 1 207 . 1 1 28 28 LYS HG3 H 1 1.459 0.00 . 2 . . . . A 28 LYS HG3 . 30244 1 208 . 1 1 28 28 LYS HD2 H 1 1.690 0.00 . 2 . . . . A 28 LYS HD2 . 30244 1 209 . 1 1 28 28 LYS HD3 H 1 1.690 0.00 . 2 . . . . A 28 LYS HD3 . 30244 1 210 . 1 1 28 28 LYS HE2 H 1 3.008 0.00 . 2 . . . . A 28 LYS HE2 . 30244 1 211 . 1 1 28 28 LYS HE3 H 1 3.008 0.00 . 2 . . . . A 28 LYS HE3 . 30244 1 212 . 1 1 29 29 NH2 HN1 H 1 7.699 0.00 . 2 . . . . A 29 NH2 HN1 . 30244 1 213 . 1 1 29 29 NH2 HN2 H 1 7.243 0.00 . 2 . . . . A 29 NH2 HN2 . 30244 1 stop_ save_