data_25737 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25737 _Entry.Title ; The NMR solution structure of octyl-tridecaptin A1 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-01 _Entry.Accession_date 2015-08-01 _Entry.Last_release_date 2016-09-22 _Entry.Original_release_date 2016-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details ; The NMR solution structure of octyl-tridecaptin A1 in DPC micelles. The N-terminal lipid tail was omitted in the structure calculation. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Stephen Cochrane . A. . . 25737 2 Brandon Findlay . . . . 25737 3 Alireza Bakhtiary . . . . 25737 4 Eva Rodriguez-Lopez . M. . . 25737 5 John Vederas . C. . . 25737 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25737 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antibiotic . 25737 Antimicrobial . 25737 Lipopeptide . 25737 Non-ribosomal . 25737 'Tridecaptin A1' . 25737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 81 25737 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 . . 2017-10-11 2015-08-01 update BMRB 'update entry citation' 25737 1 . . 2016-09-22 2015-08-01 original author 'original release' 25737 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25741 'octyl-tridecaptin A1 in DPC micelles containing Gram-negative lipid II' 25737 PDB 2N5W 'BMRB Entry Tracking System' 25737 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25737 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27688760 _Citation.Full_citation . _Citation.Title ; Antimicrobial lipopeptide tridecaptin A1 selectively binds to Gram-negative lipid II. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 113 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11561 _Citation.Page_last 11566 _Citation.Year 2016 _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 Stephen Cochrane S. A. . . 25737 1 2 Brandon Findlay B. . . . 25737 1 3 Alireza Bakhtiary A. . . . 25737 1 4 Jeella Acedo J. Z. . . 25737 1 5 Eva Rodriguez-Lopez E. M. . . 25737 1 6 Pascal Mercier P. . . . 25737 1 7 John Vederas J. C. . . 25737 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25737 _Assembly.ID 1 _Assembly.Name 'octyl-tridecaptin A1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25737 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; XXGXXSXXFEVXA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1867.077 _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 . DVA . 25737 1 2 . 4FO . 25737 1 3 . GLY . 25737 1 4 . DSN . 25737 1 5 . DTR . 25737 1 6 . SER . 25737 1 7 . DAB . 25737 1 8 . 4FO . 25737 1 9 . PHE . 25737 1 10 . GLU . 25737 1 11 . VAL . 25737 1 12 . 28J . 25737 1 13 . ALA . 25737 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 . DVA 1 1 25737 1 . 4FO 2 2 25737 1 . GLY 3 3 25737 1 . DSN 4 4 25737 1 . DTR 5 5 25737 1 . SER 6 6 25737 1 . DAB 7 7 25737 1 . 4FO 8 8 25737 1 . PHE 9 9 25737 1 . GLU 10 10 25737 1 . VAL 11 11 25737 1 . 28J 12 12 25737 1 . ALA 13 13 25737 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25737 _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 . 159743 organism . 'Paenibacillus terrae' 'Paenibacillus terrae' . . Bacteria . Paenibacillus terrae . . . . . . . . . . . . . 25737 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 25737 _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 . 'chemical synthesis' 'Paenibacillus terrae' . . . Paenibacillus terrae . . . . . . . . . Fmoc-SPPS 25737 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DVA _Chem_comp.Entry_ID 25737 _Chem_comp.ID DVA _Chem_comp.Provenance PDB _Chem_comp.Name D-VALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DVA _Chem_comp.PDB_code DVA _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 V _Chem_comp.Three_letter_code DVA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1A7Y _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25737 DVA CC(C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25737 DVA CC(C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25737 DVA CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 25737 DVA InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 25737 DVA KZSNJWFQEVHDMF-SCSAIBSYSA-N InChIKey InChI 1.03 25737 DVA O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 25737 DVA 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 '(2R)-2-amino-3-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25737 DVA D-valine 'SYSTEMATIC NAME' ACDLabs 10.04 25737 DVA 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 . . . . 13.977 . 9.697 . 9.219 . -1.897 -0.306 0.229 1 . 25737 DVA CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.400 . 10.046 . 7.850 . -0.441 -0.465 0.124 2 . 25737 DVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.381 . 8.997 . 7.328 . 0.243 0.390 1.191 3 . 25737 DVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 14.845 . 7.571 . 7.461 . -0.219 -0.056 2.579 4 . 25737 DVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 15.687 . 9.292 . 5.851 . 1.760 0.224 1.082 5 . 25737 DVA C C C C . C . . N 0 . . . 1 no no . . . . 15.062 . 11.430 . 7.851 . 0.015 -0.025 -1.242 6 . 25737 DVA O O O O . O . . N 0 . . . 1 no no . . . . 16.133 . 11.611 . 8.444 . -0.591 0.836 -1.833 7 . 25737 DVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.478 . 12.426 . 7.155 . 1.096 -0.590 -1.803 8 . 25737 DVA H H H 1HN . H . . N 0 . . . 1 no no . . . . 13.322 . 10.397 . 9.567 . -2.300 -0.801 -0.552 9 . 25737 DVA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 14.771 . 9.570 . 9.845 . -2.093 0.673 0.083 10 . 25737 DVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.506 . 10.069 . 7.183 . -0.178 -1.512 0.275 11 . 25737 DVA HB HB HB HB . H . . N 0 . . . 1 no no . . . . 16.305 . 9.060 . 7.948 . -0.018 1.437 1.040 12 . 25737 DVA HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . 15.560 . 6.805 . 7.080 . 0.268 0.554 3.339 13 . 25737 DVA HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . 14.547 . 7.351 . 8.512 . -1.300 0.062 2.656 14 . 25737 DVA HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . 13.850 . 7.469 . 6.967 . 0.042 -1.103 2.730 15 . 25737 DVA HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 16.402 . 8.526 . 5.470 . 2.023 -0.822 1.233 16 . 25737 DVA HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 14.763 . 9.356 . 5.230 . 2.091 0.542 0.093 17 . 25737 DVA HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 16.053 . 10.333 . 5.692 . 2.248 0.834 1.842 18 . 25737 DVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.887 . 13.283 . 7.155 . 1.389 -0.308 -2.680 19 . 25737 DVA 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 . 25737 DVA 2 . SING N H no N 2 . 25737 DVA 3 . SING N H2 no N 3 . 25737 DVA 4 . SING CA CB no N 4 . 25737 DVA 5 . SING CA C no N 5 . 25737 DVA 6 . SING CA HA no N 6 . 25737 DVA 7 . SING CB CG1 no N 7 . 25737 DVA 8 . SING CB CG2 no N 8 . 25737 DVA 9 . SING CB HB no N 9 . 25737 DVA 10 . SING CG1 HG11 no N 10 . 25737 DVA 11 . SING CG1 HG12 no N 11 . 25737 DVA 12 . SING CG1 HG13 no N 12 . 25737 DVA 13 . SING CG2 HG21 no N 13 . 25737 DVA 14 . SING CG2 HG22 no N 14 . 25737 DVA 15 . SING CG2 HG23 no N 15 . 25737 DVA 16 . DOUB C O no N 16 . 25737 DVA 17 . SING C OXT no N 17 . 25737 DVA 18 . SING OXT HXT no N 18 . 25737 DVA stop_ save_ save_chem_comp_4FO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4FO _Chem_comp.Entry_ID 25737 _Chem_comp.ID 4FO _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2,4-diaminobutanoic acid' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 4FO _Chem_comp.PDB_code 4FO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-08-04 _Chem_comp.Modified_date 2015-08-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4FO _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 2N5W _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(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25737 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25737 4FO InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1 InChI InChI 1.03 25737 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 25737 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 25737 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 25737 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 25737 4FO 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 '(2R)-2,4-bis(azanyl)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25737 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25737 4FO 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 . . . . -6.793 . -0.096 . -13.278 . -0.193 1.763 0.299 1 . 25737 4FO CA CA CA CA . C . . R 0 . . . 1 no no . . . . -6.594 . -1.538 . -13.066 . -0.274 0.310 0.502 2 . 25737 4FO C C C C . C . . N 0 . . . 1 no no . . . . -5.659 . -1.795 . -11.890 . -1.597 -0.196 -0.012 3 . 25737 4FO O O O O . O . . N 0 . . . 1 no no . . . . -4.947 . -2.800 . -11.878 . -2.230 0.462 -0.803 4 . 25737 4FO CB CB CB CB . C . . N 0 . . . 1 no no . . . . -7.952 . -2.254 . -12.842 . 0.864 -0.375 -0.257 5 . 25737 4FO CG CG CG CG . C . . N 0 . . . 1 no no . . . . -8.856 . -2.522 . -14.072 . 2.205 0.045 0.348 6 . 25737 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . -10.035 . -3.421 . -13.751 . 3.298 -0.613 -0.381 7 . 25737 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -5.665 . -0.902 . -10.906 . -2.072 -1.379 0.410 8 . 25737 4FO H H H H . H . . N 0 . . . 1 no no . . . . -5.907 . 0.346 . -13.420 . 0.657 2.136 0.694 9 . 25737 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.369 . 0.046 . -14.083 . -0.271 1.996 -0.679 10 . 25737 4FO HA HA HA HA . H . . N 0 . . . 1 no no . . . . -6.134 . -1.968 . -13.968 . -0.188 0.087 1.566 11 . 25737 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -8.533 . -1.638 . -12.140 . 0.753 -1.456 -0.180 12 . 25737 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . -7.734 . -3.228 . -12.381 . 0.830 -0.080 -1.306 13 . 25737 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . -8.251 . -3.002 . -14.855 . 2.316 1.126 0.271 14 . 25737 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -9.239 . -1.560 . -14.443 . 2.239 -0.250 1.396 15 . 25737 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . -10.583 . -3.561 . -14.576 . 3.250 -0.407 -1.368 16 . 25737 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . -9.701 . -4.303 . -13.420 . 4.195 -0.352 -0.001 17 . 25737 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -5.052 . -1.170 . -10.231 . -2.925 -1.662 0.052 18 . 25737 4FO 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 CG NZ no N 1 . 25737 4FO 2 . SING CG CB no N 2 . 25737 4FO 3 . SING N CA no N 3 . 25737 4FO 4 . SING CA CB no N 4 . 25737 4FO 5 . SING CA C no N 5 . 25737 4FO 6 . DOUB C O no N 6 . 25737 4FO 7 . SING C OXT no N 7 . 25737 4FO 8 . SING N H no N 8 . 25737 4FO 9 . SING N H1 no N 9 . 25737 4FO 10 . SING CA HA no N 10 . 25737 4FO 11 . SING CB HB2 no N 11 . 25737 4FO 12 . SING CB HB3 no N 12 . 25737 4FO 13 . SING CG HG3 no N 13 . 25737 4FO 14 . SING CG HG2 no N 14 . 25737 4FO 15 . SING NZ HZ3 no N 15 . 25737 4FO 16 . SING NZ HZ2 no N 16 . 25737 4FO 17 . SING OXT HXT no N 17 . 25737 4FO stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 25737 _Chem_comp.ID DSN _Chem_comp.Provenance PDB _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSN _Chem_comp.PDB_code DSN _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 S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 25737 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25737 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 25737 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 25737 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 25737 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 25737 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 25737 DSN 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 '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25737 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 25737 DSN 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 . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 25737 DSN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 25737 DSN C C C C . C . . N 0 . . . 1 no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 25737 DSN O O O O . O . . N 0 . . . 1 no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 25737 DSN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 25737 DSN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 25737 DSN OG OG OG OG . O . . N 0 . . . 1 no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 25737 DSN H H H H . H . . N 0 . . . 1 no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 25737 DSN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 25737 DSN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 25737 DSN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 25737 DSN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 25737 DSN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 25737 DSN HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 25737 DSN 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 . 25737 DSN 2 . SING N H no N 2 . 25737 DSN 3 . SING N H2 no N 3 . 25737 DSN 4 . SING CA C no N 4 . 25737 DSN 5 . SING CA CB no N 5 . 25737 DSN 6 . SING CA HA no N 6 . 25737 DSN 7 . DOUB C O no N 7 . 25737 DSN 8 . SING C OXT no N 8 . 25737 DSN 9 . SING OXT HXT no N 9 . 25737 DSN 10 . SING CB OG no N 10 . 25737 DSN 11 . SING CB HB2 no N 11 . 25737 DSN 12 . SING CB HB3 no N 12 . 25737 DSN 13 . SING OG HG no N 13 . 25737 DSN stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 25737 _Chem_comp.ID DTR _Chem_comp.Provenance PDB _Chem_comp.Name D-TRYPTOPHAN _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTR _Chem_comp.PDB_code DTR _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 W _Chem_comp.Three_letter_code DTR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 25737 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 25737 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 25737 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 25737 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 25737 DTR c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25737 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25737 DTR 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 '(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25737 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 25737 DTR 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 . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 25737 DTR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 25737 DTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 25737 DTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 25737 DTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 25737 DTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 25737 DTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 25737 DTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 25737 DTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 25737 DTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 25737 DTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 25737 DTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 25737 DTR C C C C . C . . N 0 . . . 1 no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 25737 DTR O O O O . O . . N 0 . . . 1 no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 25737 DTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 25737 DTR H H H H . H . . N 0 . . . 1 no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 25737 DTR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 25737 DTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 25737 DTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 25737 DTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 25737 DTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 25737 DTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 25737 DTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 25737 DTR HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 25737 DTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 25737 DTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 25737 DTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 25737 DTR 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 . 25737 DTR 2 . SING N H no N 2 . 25737 DTR 3 . SING N HN2 no N 3 . 25737 DTR 4 . SING CA CB no N 4 . 25737 DTR 5 . SING CA C no N 5 . 25737 DTR 6 . SING CA HA no N 6 . 25737 DTR 7 . SING CB CG no N 7 . 25737 DTR 8 . SING CB HB2 no N 8 . 25737 DTR 9 . SING CB HB3 no N 9 . 25737 DTR 10 . DOUB CG CD1 yes N 10 . 25737 DTR 11 . SING CG CD2 yes N 11 . 25737 DTR 12 . SING CD1 NE1 yes N 12 . 25737 DTR 13 . SING CD1 HD1 no N 13 . 25737 DTR 14 . SING NE1 CE2 yes N 14 . 25737 DTR 15 . SING NE1 HE1 no N 15 . 25737 DTR 16 . DOUB CE2 CZ2 yes N 16 . 25737 DTR 17 . SING CE2 CD2 yes N 17 . 25737 DTR 18 . SING CZ2 CH2 yes N 18 . 25737 DTR 19 . SING CZ2 HZ2 no N 19 . 25737 DTR 20 . DOUB CH2 CZ3 yes N 20 . 25737 DTR 21 . SING CH2 HH2 no N 21 . 25737 DTR 22 . SING CZ3 CE3 yes N 22 . 25737 DTR 23 . SING CZ3 HZ3 no N 23 . 25737 DTR 24 . DOUB CE3 CD2 yes N 24 . 25737 DTR 25 . SING CE3 HE3 no N 25 . 25737 DTR 26 . DOUB C O no N 26 . 25737 DTR 27 . SING C OXT no N 27 . 25737 DTR 28 . SING OXT HXT no N 28 . 25737 DTR stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 25737 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _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 DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/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 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 1B4H _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(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25737 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25737 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 25737 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25737 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 25737 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 25737 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 25737 DAB 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)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25737 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25737 DAB 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 . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 25737 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 25737 DAB C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 25737 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 25737 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 25737 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 25737 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 25737 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 25737 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 25737 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 25737 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 25737 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 25737 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 25737 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 25737 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 25737 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 25737 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 25737 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 25737 DAB 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 . 25737 DAB 2 . SING N H no N 2 . 25737 DAB 3 . SING N H2 no N 3 . 25737 DAB 4 . SING CA C no N 4 . 25737 DAB 5 . SING CA CB no N 5 . 25737 DAB 6 . SING CA HA no N 6 . 25737 DAB 7 . DOUB C O no N 7 . 25737 DAB 8 . SING C OXT no N 8 . 25737 DAB 9 . SING CB CG no N 9 . 25737 DAB 10 . SING CB HB2 no N 10 . 25737 DAB 11 . SING CB HB3 no N 11 . 25737 DAB 12 . SING CG ND no N 12 . 25737 DAB 13 . SING CG HG2 no N 13 . 25737 DAB 14 . SING CG HG3 no N 14 . 25737 DAB 15 . SING ND HD1 no N 15 . 25737 DAB 16 . SING ND HD2 no N 16 . 25737 DAB 17 . SING OXT HXT no N 17 . 25737 DAB stop_ save_ save_chem_comp_28J _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_28J _Chem_comp.Entry_ID 25737 _Chem_comp.ID 28J _Chem_comp.Provenance PDB _Chem_comp.Name D-alloisoleucine _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 28J _Chem_comp.PDB_code 28J _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-17 _Chem_comp.Modified_date 2014-05-17 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 28J _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/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 . _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4MEX _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 AGPKZVBTJJNPAG-CRCLSJGQSA-N InChIKey InChI 1.03 25737 28J CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25737 28J CC[C@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 25737 28J CC[C@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25737 28J CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.385 25737 28J InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 25737 28J O=C(O)C(N)C(C)CC SMILES ACDLabs 12.01 25737 28J 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 '(2R,3S)-2-azanyl-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25737 28J D-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 12.01 25737 28J 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 . . . . 20.526 . 105.474 . 2.699 . 0.320 1.741 -0.550 1 . 25737 28J CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.144 . 104.988 . 2.487 . 0.367 0.279 -0.686 2 . 25737 28J CB CB CB CB . C . . S 0 . . . 1 no no . . . . 18.318 . 106.009 . 1.703 . -0.823 -0.341 0.050 3 . 25737 28J CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 18.162 . 105.537 . 0.256 . -0.828 0.137 1.504 4 . 25737 28J CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 16.937 . 106.151 . 2.345 . -2.123 0.087 -0.632 5 . 25737 28J CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 16.726 . 107.601 . 2.788 . -3.304 -0.630 0.025 6 . 25737 28J C C C C . C . . N 0 . . . 1 no no . . . . 18.542 . 104.751 . 3.718 . 1.651 -0.240 -0.090 7 . 25737 28J O O O O . O . . N 0 . . . 1 no no . . . . 18.382 . 105.665 . 4.526 . 2.267 0.436 0.699 8 . 25737 28J H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 21.045 . 104.791 . 3.213 . 0.361 2.015 0.420 9 . 25737 28J H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 19.183 . 104.057 . 1.902 . 0.322 0.010 -1.741 10 . 25737 28J H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 18.830 . 106.982 . 1.717 . -0.740 -1.427 0.025 11 . 25737 28J H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 19.155 . 105.435 . -0.206 . -0.911 1.224 1.529 12 . 25737 28J H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 17.649 . 104.564 . 0.241 . -1.676 -0.304 2.028 13 . 25737 28J H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 17.569 . 106.273 . -0.308 . 0.098 -0.168 1.990 14 . 25737 28J H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 16.163 . 105.875 . 1.614 . -2.250 1.165 -0.530 15 . 25737 28J H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 16.869 . 105.487 . 3.219 . -2.082 -0.175 -1.690 16 . 25737 28J H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 15.733 . 107.703 . 3.250 . -3.178 -1.708 -0.078 17 . 25737 28J H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 17.500 . 107.877 . 3.519 . -3.345 -0.368 1.082 18 . 25737 28J H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 16.794 . 108.265 . 1.914 . -4.231 -0.325 -0.461 19 . 25737 28J H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 20.964 . 105.629 . 1.814 . 1.059 2.177 -1.081 20 . 25737 28J OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.110 -1.452 -0.438 21 . 25737 28J HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 2.938 -1.742 -0.030 22 . 25737 28J 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 CG2 CB no N 1 . 25737 28J 2 . SING CB CG1 no N 2 . 25737 28J 3 . SING CB CA no N 3 . 25737 28J 4 . SING CG1 CD1 no N 4 . 25737 28J 5 . SING CA N no N 5 . 25737 28J 6 . SING CA C no N 6 . 25737 28J 7 . DOUB C O no N 7 . 25737 28J 8 . SING N H20 no N 8 . 25737 28J 9 . SING CA H21 no N 9 . 25737 28J 10 . SING CB H22 no N 10 . 25737 28J 11 . SING CG2 H23 no N 11 . 25737 28J 12 . SING CG2 H24 no N 12 . 25737 28J 13 . SING CG2 H25 no N 13 . 25737 28J 14 . SING CG1 H26 no N 14 . 25737 28J 15 . SING CG1 H27 no N 15 . 25737 28J 16 . SING CD1 H28 no N 16 . 25737 28J 17 . SING CD1 H29 no N 17 . 25737 28J 18 . SING CD1 H30 no N 18 . 25737 28J 19 . SING N H2 no N 19 . 25737 28J 20 . SING C OXT no N 20 . 25737 28J 21 . SING OXT HXT no N 21 . 25737 28J stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25737 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . . . . mM . . . . 25737 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25737 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25737 1 4 DPC 'natural abundance' . . . . . . 180 . . mM . . . . 25737 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 25737 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 25737 1 pressure 1 . atm 25737 1 temperature 273 . K 25737 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25737 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 25737 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25737 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_600_MHz _NMR_spectrometer.Entry_ID 25737 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25737 _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 Varian_600_MHz Varian INOVA . 600 . . . 25737 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 25737 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_600_MHz . . . . . . . . . . . . . . . . 25737 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_600_MHz . . . . . . . . . . . . . . . . 25737 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25737 _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 DPC 'methylene protons' . . . . ppm 1.52 internal direct 1.000000000 . . . . . 25737 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25737 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25737 1 2 '2D 1H-1H NOESY' . . . 25737 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DVA H1 H 1 7.6920 0.0000 . 1 . . . A 1 DVA H1 . 25737 1 2 . 1 1 1 1 DVA HA H 1 4.3028 0.0000 . 1 . . . A 1 DVA HA . 25737 1 3 . 1 1 1 1 DVA HB H 1 2.0838 0.0000 . 1 . . . A 1 DVA HB . 25737 1 4 . 1 1 1 1 DVA HG11 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 5 . 1 1 1 1 DVA HG12 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 6 . 1 1 1 1 DVA HG13 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 7 . 1 1 1 1 DVA HG21 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 8 . 1 1 1 1 DVA HG22 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 9 . 1 1 1 1 DVA HG23 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 10 . 1 1 2 2 4FO H H 1 8.5663 0.0000 . 1 . . . A 2 4FO H . 25737 1 11 . 1 1 2 2 4FO HA H 1 4.9649 0.0000 . 1 . . . A 2 4FO HA . 25737 1 12 . 1 1 2 2 4FO HB2 H 1 2.1357 0.0000 . 2 . . . A 2 4FO HB2 . 25737 1 13 . 1 1 2 2 4FO HB3 H 1 1.9677 0.0000 . 2 . . . A 2 4FO HB3 . 25737 1 14 . 1 1 2 2 4FO HG2 H 1 2.9075 0.0000 . 2 . . . A 2 4FO HG2 . 25737 1 15 . 1 1 2 2 4FO HG3 H 1 2.9075 0.0000 . 2 . . . A 2 4FO HG3 . 25737 1 16 . 1 1 3 3 GLY H H 1 8.4717 0.0000 . 1 . . . A 3 GLY H . 25737 1 17 . 1 1 3 3 GLY HA2 H 1 4.0584 0.0000 . 2 . . . A 3 GLY HA2 . 25737 1 18 . 1 1 3 3 GLY HA3 H 1 3.8329 0.0000 . 2 . . . A 3 GLY HA3 . 25737 1 19 . 1 1 4 4 DSN H H 1 8.1328 0.0000 . 1 . . . A 4 DSN H . 25737 1 20 . 1 1 4 4 DSN HA H 1 4.8744 0.0000 . 1 . . . A 4 DSN HA . 25737 1 21 . 1 1 4 4 DSN HB2 H 1 3.6198 0.0000 . 2 . . . A 4 DSN HB2 . 25737 1 22 . 1 1 4 4 DSN HB3 H 1 3.6120 0.0000 . 2 . . . A 4 DSN HB3 . 25737 1 23 . 1 1 5 5 DTR H H 1 8.4987 0.0000 . 1 . . . A 5 DTR H . 25737 1 24 . 1 1 5 5 DTR HA H 1 4.7534 0.0000 . 1 . . . A 5 DTR HA . 25737 1 25 . 1 1 5 5 DTR HB2 H 1 3.1382 0.0000 . 2 . . . A 5 DTR HB2 . 25737 1 26 . 1 1 5 5 DTR HB3 H 1 3.1382 0.0000 . 2 . . . A 5 DTR HB3 . 25737 1 27 . 1 1 5 5 DTR HD1 H 1 7.2406 0.0000 . 1 . . . A 5 DTR HD1 . 25737 1 28 . 1 1 5 5 DTR HE1 H 1 10.5255 0.0000 . 1 . . . A 5 DTR HE1 . 25737 1 29 . 1 1 5 5 DTR HE3 H 1 7.5066 0.0000 . 1 . . . A 5 DTR HE3 . 25737 1 30 . 1 1 5 5 DTR HH2 H 1 7.0233 0.0000 . 1 . . . A 5 DTR HH2 . 25737 1 31 . 1 1 5 5 DTR HZ2 H 1 7.3248 0.0000 . 1 . . . A 5 DTR HZ2 . 25737 1 32 . 1 1 5 5 DTR HZ3 H 1 6.9457 0.0000 . 1 . . . A 5 DTR HZ3 . 25737 1 33 . 1 1 6 6 SER H H 1 8.6298 0.0000 . 1 . . . A 6 SER H . 25737 1 34 . 1 1 6 6 SER HA H 1 3.9746 0.0000 . 1 . . . A 6 SER HA . 25737 1 35 . 1 1 6 6 SER HB2 H 1 3.7194 0.0000 . 2 . . . A 6 SER HB2 . 25737 1 36 . 1 1 6 6 SER HB3 H 1 3.5026 0.0000 . 2 . . . A 6 SER HB3 . 25737 1 37 . 1 1 7 7 DAB H H 1 8.5539 0.0000 . 1 . . . A 7 DAB H . 25737 1 38 . 1 1 7 7 DAB HA H 1 4.3101 0.0000 . 1 . . . A 7 DAB HA . 25737 1 39 . 1 1 7 7 DAB HB2 H 1 2.1493 0.0000 . 2 . . . A 7 DAB HB2 . 25737 1 40 . 1 1 7 7 DAB HB3 H 1 1.9555 0.0000 . 2 . . . A 7 DAB HB3 . 25737 1 41 . 1 1 7 7 DAB HG2 H 1 3.0052 0.0000 . 2 . . . A 7 DAB HG2 . 25737 1 42 . 1 1 7 7 DAB HG3 H 1 3.0022 0.0000 . 2 . . . A 7 DAB HG3 . 25737 1 43 . 1 1 8 8 4FO H H 1 7.8630 0.0000 . 1 . . . A 8 4FO H . 25737 1 44 . 1 1 8 8 4FO HA H 1 4.5045 0.0000 . 1 . . . A 8 4FO HA . 25737 1 45 . 1 1 8 8 4FO HB2 H 1 2.0277 0.0000 . 2 . . . A 8 4FO HB2 . 25737 1 46 . 1 1 8 8 4FO HB3 H 1 1.7892 0.0000 . 2 . . . A 8 4FO HB3 . 25737 1 47 . 1 1 8 8 4FO HG2 H 1 2.7989 0.0000 . 2 . . . A 8 4FO HG2 . 25737 1 48 . 1 1 8 8 4FO HG3 H 1 2.7989 0.0000 . 2 . . . A 8 4FO HG3 . 25737 1 49 . 1 1 9 9 PHE H H 1 7.7425 0.0000 . 1 . . . A 9 PHE H . 25737 1 50 . 1 1 9 9 PHE HA H 1 4.9177 0.0000 . 1 . . . A 9 PHE HA . 25737 1 51 . 1 1 9 9 PHE HB2 H 1 3.0638 0.0000 . 2 . . . A 9 PHE HB2 . 25737 1 52 . 1 1 9 9 PHE HB3 H 1 2.9091 0.0000 . 2 . . . A 9 PHE HB3 . 25737 1 53 . 1 1 9 9 PHE HD1 H 1 7.2050 0.0000 . 3 . . . A 9 PHE HD1 . 25737 1 54 . 1 1 9 9 PHE HD2 H 1 7.2050 0.0000 . 3 . . . A 9 PHE HD2 . 25737 1 55 . 1 1 9 9 PHE HE1 H 1 7.1367 0.0000 . 3 . . . A 9 PHE HE1 . 25737 1 56 . 1 1 9 9 PHE HE2 H 1 7.1367 0.0000 . 3 . . . A 9 PHE HE2 . 25737 1 57 . 1 1 9 9 PHE HZ H 1 7.2097 0.0000 . 1 . . . A 9 PHE HZ . 25737 1 58 . 1 1 10 10 GLU H H 1 8.4259 0.0000 . 1 . . . A 10 GLU H . 25737 1 59 . 1 1 10 10 GLU HA H 1 4.5446 0.0000 . 1 . . . A 10 GLU HA . 25737 1 60 . 1 1 10 10 GLU HB2 H 1 1.9562 0.0000 . 2 . . . A 10 GLU HB2 . 25737 1 61 . 1 1 10 10 GLU HB3 H 1 1.8170 0.0000 . 2 . . . A 10 GLU HB3 . 25737 1 62 . 1 1 10 10 GLU HG2 H 1 2.1461 0.0000 . 2 . . . A 10 GLU HG2 . 25737 1 63 . 1 1 10 10 GLU HG3 H 1 2.1453 0.0000 . 2 . . . A 10 GLU HG3 . 25737 1 64 . 1 1 11 11 VAL H H 1 8.2366 0.0000 . 1 . . . A 11 VAL H . 25737 1 65 . 1 1 11 11 VAL HA H 1 4.5546 0.0000 . 1 . . . A 11 VAL HA . 25737 1 66 . 1 1 11 11 VAL HB H 1 1.8710 0.0000 . 1 . . . A 11 VAL HB . 25737 1 67 . 1 1 11 11 VAL HG11 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG11 . 25737 1 68 . 1 1 11 11 VAL HG12 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG12 . 25737 1 69 . 1 1 11 11 VAL HG13 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG13 . 25737 1 70 . 1 1 11 11 VAL HG21 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG21 . 25737 1 71 . 1 1 11 11 VAL HG22 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG22 . 25737 1 72 . 1 1 11 11 VAL HG23 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG23 . 25737 1 73 . 1 1 12 12 28J H20 H 1 8.1417 0.0000 . 1 . . . A 12 28J H20 . 25737 1 74 . 1 1 12 12 28J H21 H 1 4.0933 0.0000 . 1 . . . A 12 28J H21 . 25737 1 75 . 1 1 12 12 28J H23 H 1 1.3059 0.0000 . 1 . . . A 12 28J H23 . 25737 1 76 . 1 1 12 12 28J H26 H 1 1.3083 0.0000 . 2 . . . A 12 28J H26 . 25737 1 77 . 1 1 13 13 ALA H H 1 7.8979 0.0000 . 1 . . . A 13 ALA H . 25737 1 78 . 1 1 13 13 ALA HA H 1 4.1341 0.0000 . 1 . . . A 13 ALA HA . 25737 1 79 . 1 1 13 13 ALA HB1 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB1 . 25737 1 80 . 1 1 13 13 ALA HB2 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB2 . 25737 1 81 . 1 1 13 13 ALA HB3 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB3 . 25737 1 stop_ save_