data_27873 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27873 _Entry.Title ; Solution structure of an alpha sheet hairpin peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-08 _Entry.Accession_date 2019-04-08 _Entry.Last_release_date 2019-04-08 _Entry.Original_release_date 2019-04-08 _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 . _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 Dylan Shea . . . . 27873 2 Cheng-Chieh Hsu . . . . 27873 3 Timothy Bi . M. . . 27873 4 Natasha Paranjapye . . . . 27873 5 Matthew Childers . C. . . 27873 6 Joshua Cochran . . . . 27873 7 Colson Tomberlin . P. . . 27873 8 Libo Wang . . . . 27873 9 Daniel Paris . . . . 27873 10 Jeffrey Zonderman . . . . 27873 11 Gabriele Varani . . . . 27873 12 Christopher Link . D. . . 27873 13 Mike Mullan . . . . 27873 14 Valerie Daggett . . . . 27873 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Varani Group; University of Washington' . 27873 2 . 'Daggett Group; University of Washington' . 27873 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27873 coupling_constants 1 27873 homonucl_NOEs 1 27873 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 27873 '1H chemical shifts' 153 27873 'coupling constants' 6 27873 'homonuclear NOE values' 455 27873 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-05-09 . original BMRB . 27873 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27873 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1820585116 _Citation.PubMed_ID 31004062 _Citation.Full_citation . _Citation.Title ; alpha-Sheet secondary structure in amyloid beta-peptide drives aggregation and toxicity in Alzheimer's disease ; _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 116 _Citation.Journal_issue 18 _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 8895 _Citation.Page_last 8900 _Citation.Year 2019 _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 Dylan Shea D. . . . 27873 1 2 Cheng-Chieh Hsu C. C. . . 27873 1 3 Timothy Bi T. M. . . 27873 1 4 Natasha Paranjapye N. . . . 27873 1 5 'Matthew Carter' Childers M. C. . . 27873 1 6 Joshua Cochran J. . . . 27873 1 7 Colson Tomberlin C. P. . . 27873 1 8 Libo Wang L. . . . 27873 1 9 Daniel Paris D. . . . 27873 1 10 Jeffrey Zonderman J. . . . 27873 1 11 Gabriele Varani G. . . . 27873 1 12 Christopher Link C. D. . . 27873 1 13 Mike Mullan M. . . . 27873 1 14 Valerie Daggett V. . . . 27873 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27873 _Assembly.ID 1 _Assembly.Name AP407 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AP407 1 $AP407 A . yes native no no . . . 27873 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 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 DCY 17 17 SG . . . 7 CYS SG . . . 16 DCY SG 27873 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibitor of amyloid aggregation' 27873 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AP407 _Entity.Sf_category entity _Entity.Sf_framecode AP407 _Entity.Entry_ID 27873 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AP407 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRGEXNXCXMNEYSGWXMXL XMGRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1,ACE 2,R 3,G 4,E 5,m 6,N 7,l 8,C 9,w 10,M 11,N 12,E 13,Y 14,S 15,G 16,W 17,c 18,M 19,n 20,L 21,k 22,M 23,G 24,R 25,NH2 ; _Entity.Polymer_author_seq_details ; This is a heterochiral polypeptide containing both L- and D-amino acids. In the one letter code, upper case letters refer to L-amino acids and lower case letters refer to D-amino acids. The N-terminus is acetylated and C-terminus is amidated. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This is a heterochiral polypeptide containing both L- and D-amino acids. In the one letter code, upper case letters refer to L-amino acids and lower case letters refer to D-amino acids. The N-terminus is acetylated and C-terminus is amidated. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor of amyloid aggregation' 27873 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 ACE . 27873 1 2 1 ARG . 27873 1 3 2 GLY . 27873 1 4 3 GLU . 27873 1 5 4 MED . 27873 1 6 5 ASN . 27873 1 7 6 DLE . 27873 1 8 7 CYS . 27873 1 9 8 DTR . 27873 1 10 9 MET . 27873 1 11 10 ASN . 27873 1 12 11 GLU . 27873 1 13 12 TYR . 27873 1 14 13 SER . 27873 1 15 14 GLY . 27873 1 16 15 TRP . 27873 1 17 16 DCY . 27873 1 18 17 MET . 27873 1 19 18 DSG . 27873 1 20 19 LEU . 27873 1 21 20 DLY . 27873 1 22 21 MET . 27873 1 23 22 GLY . 27873 1 24 23 ARG . 27873 1 25 24 NH2 . 27873 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 27873 1 . ARG 2 2 27873 1 . GLY 3 3 27873 1 . GLU 4 4 27873 1 . MED 5 5 27873 1 . ASN 6 6 27873 1 . DLE 7 7 27873 1 . CYS 8 8 27873 1 . DTR 9 9 27873 1 . MET 10 10 27873 1 . ASN 11 11 27873 1 . GLU 12 12 27873 1 . TYR 13 13 27873 1 . SER 14 14 27873 1 . GLY 15 15 27873 1 . TRP 16 16 27873 1 . DCY 17 17 27873 1 . MET 18 18 27873 1 . DSG 19 19 27873 1 . LEU 20 20 27873 1 . DLY 21 21 27873 1 . MET 22 22 27873 1 . GLY 23 23 27873 1 . ARG 24 24 27873 1 . NH2 25 25 27873 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 27873 _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 $AP407 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 27873 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 27873 _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 $AP407 . 'chemical synthesis' . . . . . . . . . . . . . . . . 27873 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 27873 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 27873 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 27873 ACE CC=O SMILES_CANONICAL CACTVS 3.341 27873 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 27873 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 27873 ACE O=CC SMILES ACDLabs 10.04 27873 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 27873 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 27873 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 27873 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 27873 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 27873 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 27873 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 27873 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 27873 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 27873 ACE 2 . SING C CH3 no N 2 . 27873 ACE 3 . SING C H no N 3 . 27873 ACE 4 . SING CH3 H1 no N 4 . 27873 ACE 5 . SING CH3 H2 no N 5 . 27873 ACE 6 . SING CH3 H3 no N 6 . 27873 ACE stop_ save_ save_chem_comp_MED _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MED _Chem_comp.Entry_ID 27873 _Chem_comp.ID MED _Chem_comp.Provenance PDB _Chem_comp.Name D-METHIONINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code MED _Chem_comp.PDB_code MED _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 M _Chem_comp.Three_letter_code MED _Chem_comp.Number_atoms_all 20 _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/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(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 S' _Chem_comp.Formula_weight 149.211 _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 1KQ0 _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 CSCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27873 MED CSCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 MED CSCC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 MED CSCC[CH](N)C(O)=O SMILES CACTVS 3.341 27873 MED FFEARJCKVFRZRR-SCSAIBSYSA-N InChIKey InChI 1.03 27873 MED InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 27873 MED O=C(O)C(N)CCSC SMILES ACDLabs 10.04 27873 MED 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-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 MED D-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 27873 MED 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 . . . . 20.779 . 27.715 . 16.515 . -1.228 1.830 0.137 1 . 27873 MED CA CA CA CA . C . . R 0 . . . 1 no no . . . . 19.604 . 28.469 . 15.985 . -1.222 0.404 0.489 2 . 27873 MED C C C C . C . . N 0 . . . 1 no no . . . . 18.517 . 28.702 . 17.029 . -2.505 -0.234 0.023 3 . 27873 MED O O O O . O . . N 0 . . . 1 no no . . . . 18.753 . 29.040 . 18.193 . -3.167 0.298 -0.836 4 . 27873 MED CB CB CB CB . C . . N 0 . . . 1 no no . . . . 20.029 . 29.809 . 15.405 . -0.035 -0.283 -0.189 5 . 27873 MED CG CG CG CG . C . . N 0 . . . 1 no no . . . . 20.938 . 30.640 . 16.249 . 1.271 0.280 0.377 6 . 27873 MED SD SD SD SD . S . . N 0 . . . 1 no no . . . . 21.032 . 32.191 . 15.335 . 2.679 -0.535 -0.427 7 . 27873 MED CE CE CE CE . C . . N 0 . . . 1 no no . . . . 19.498 . 32.908 . 15.736 . 4.110 0.251 0.363 8 . 27873 MED OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.347 . 28.561 . 16.692 . -2.912 -1.394 0.562 9 . 27873 MED H H H H . H . . N 0 . . . 1 no no . . . . 21.429 . 27.546 . 15.774 . -0.408 2.295 0.495 10 . 27873 MED H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 21.223 . 28.252 . 17.233 . -1.308 1.956 -0.861 11 . 27873 MED HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.179 . 27.833 . 15.194 . -1.135 0.297 1.570 12 . 27873 MED HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 20.558 . 29.603 . 14.463 . -0.080 -1.356 -0.001 13 . 27873 MED HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 19.103 . 30.394 . 15.302 . -0.074 -0.101 -1.263 14 . 27873 MED HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 20.532 . 30.788 . 17.261 . 1.316 1.352 0.189 15 . 27873 MED HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 21.921 . 30.175 . 16.411 . 1.310 0.097 1.451 16 . 27873 MED HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 19.437 . 33.059 . 16.824 . 4.084 1.325 0.175 17 . 27873 MED HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 19.402 . 33.877 . 15.225 . 4.078 0.070 1.437 18 . 27873 MED HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 18.686 . 32.240 . 15.412 . 5.028 -0.168 -0.050 19 . 27873 MED HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 16.780 . 28.747 . 17.431 . -3.741 -1.765 0.230 20 . 27873 MED 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 . 27873 MED 2 . SING N H no N 2 . 27873 MED 3 . SING N H2 no N 3 . 27873 MED 4 . SING CA C no N 4 . 27873 MED 5 . SING CA CB no N 5 . 27873 MED 6 . SING CA HA no N 6 . 27873 MED 7 . DOUB C O no N 7 . 27873 MED 8 . SING C OXT no N 8 . 27873 MED 9 . SING CB CG no N 9 . 27873 MED 10 . SING CB HB2 no N 10 . 27873 MED 11 . SING CB HB3 no N 11 . 27873 MED 12 . SING CG SD no N 12 . 27873 MED 13 . SING CG HG2 no N 13 . 27873 MED 14 . SING CG HG3 no N 14 . 27873 MED 15 . SING SD CE no N 15 . 27873 MED 16 . SING CE HE1 no N 16 . 27873 MED 17 . SING CE HE2 no N 17 . 27873 MED 18 . SING CE HE3 no N 18 . 27873 MED 19 . SING OXT HXT no N 19 . 27873 MED stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 27873 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _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 DLE _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/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/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 '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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _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)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27873 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 27873 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 27873 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 27873 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 27873 DLE 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-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 27873 DLE 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 . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 27873 DLE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 27873 DLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 27873 DLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 27873 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 27873 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 27873 DLE C C C C . C . . N 0 . . . 1 no no . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 27873 DLE O O O O . O . . N 0 . . . 1 no no . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 27873 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 27873 DLE H H H H . H . . N 0 . . . 1 no no . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 27873 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 27873 DLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 27873 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 27873 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 27873 DLE HG HG HG HG . H . . N 0 . . . 1 no no . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 27873 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 no no . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 27873 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 no no . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 27873 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 no no . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 27873 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 27873 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 27873 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 no no . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 27873 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 27873 DLE 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 . 27873 DLE 2 . SING N H no N 2 . 27873 DLE 3 . SING N H2 no N 3 . 27873 DLE 4 . SING CA CB no N 4 . 27873 DLE 5 . SING CA C no N 5 . 27873 DLE 6 . SING CA HA no N 6 . 27873 DLE 7 . SING CB CG no N 7 . 27873 DLE 8 . SING CB HB2 no N 8 . 27873 DLE 9 . SING CB HB3 no N 9 . 27873 DLE 10 . SING CG CD1 no N 10 . 27873 DLE 11 . SING CG CD2 no N 11 . 27873 DLE 12 . SING CG HG no N 12 . 27873 DLE 13 . SING CD1 HD11 no N 13 . 27873 DLE 14 . SING CD1 HD12 no N 14 . 27873 DLE 15 . SING CD1 HD13 no N 15 . 27873 DLE 16 . SING CD2 HD21 no N 16 . 27873 DLE 17 . SING CD2 HD22 no N 17 . 27873 DLE 18 . SING CD2 HD23 no N 18 . 27873 DLE 19 . DOUB C O no N 19 . 27873 DLE 20 . SING C OXT no N 20 . 27873 DLE 21 . SING OXT HXT no N 21 . 27873 DLE stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 27873 _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.Atom_nomenclature_source . _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 27873 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 27873 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 27873 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 27873 DTR c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27873 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 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 27873 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 27873 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 . 27873 DTR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 27873 DTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 27873 DTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 27873 DTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 27873 DTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 27873 DTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 27873 DTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 27873 DTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 27873 DTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 27873 DTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 27873 DTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 27873 DTR C C C C . C . . N 0 . . . 1 no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 27873 DTR O O O O . O . . N 0 . . . 1 no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 27873 DTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 27873 DTR H H H H . H . . N 0 . . . 1 no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 27873 DTR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 27873 DTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 27873 DTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 27873 DTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 27873 DTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 27873 DTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 27873 DTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 27873 DTR HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 27873 DTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 27873 DTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 27873 DTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 27873 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 . 27873 DTR 2 . SING N H no N 2 . 27873 DTR 3 . SING N HN2 no N 3 . 27873 DTR 4 . SING CA CB no N 4 . 27873 DTR 5 . SING CA C no N 5 . 27873 DTR 6 . SING CA HA no N 6 . 27873 DTR 7 . SING CB CG no N 7 . 27873 DTR 8 . SING CB HB2 no N 8 . 27873 DTR 9 . SING CB HB3 no N 9 . 27873 DTR 10 . DOUB CG CD1 yes N 10 . 27873 DTR 11 . SING CG CD2 yes N 11 . 27873 DTR 12 . SING CD1 NE1 yes N 12 . 27873 DTR 13 . SING CD1 HD1 no N 13 . 27873 DTR 14 . SING NE1 CE2 yes N 14 . 27873 DTR 15 . SING NE1 HE1 no N 15 . 27873 DTR 16 . DOUB CE2 CZ2 yes N 16 . 27873 DTR 17 . SING CE2 CD2 yes N 17 . 27873 DTR 18 . SING CZ2 CH2 yes N 18 . 27873 DTR 19 . SING CZ2 HZ2 no N 19 . 27873 DTR 20 . DOUB CH2 CZ3 yes N 20 . 27873 DTR 21 . SING CH2 HH2 no N 21 . 27873 DTR 22 . SING CZ3 CE3 yes N 22 . 27873 DTR 23 . SING CZ3 HZ3 no N 23 . 27873 DTR 24 . DOUB CE3 CD2 yes N 24 . 27873 DTR 25 . SING CE3 HE3 no N 25 . 27873 DTR 26 . DOUB C O no N 26 . 27873 DTR 27 . SING C OXT no N 27 . 27873 DTR 28 . SING OXT HXT no N 28 . 27873 DTR stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID 27873 _Chem_comp.ID DCY _Chem_comp.Provenance PDB _Chem_comp.Name D-CYSTEINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DCY _Chem_comp.PDB_code DCY _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 C _Chem_comp.Three_letter_code DCY _Chem_comp.Number_atoms_all 14 _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/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/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 O2 S' _Chem_comp.Formula_weight 121.158 _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 1F57 _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)S SMILES 'OpenEye OEToolkits' 1.5.0 27873 DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 DCY InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 27873 DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 27873 DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 27873 DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 27873 DCY 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-amino-3-sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 27873 DCY 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 . . . . 10.380 . -11.139 . 23.139 . 1.592 0.453 0.079 1 . 27873 DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . 27873 DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . 27873 DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . 27873 DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . 27873 DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . 27873 DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . 27873 DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . 27873 DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . 27873 DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . 27873 DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . 27873 DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . 27873 DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . 27873 DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . 27873 DCY 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 . 27873 DCY 2 . SING N H no N 2 . 27873 DCY 3 . SING N H2 no N 3 . 27873 DCY 4 . SING CA C no N 4 . 27873 DCY 5 . SING CA CB no N 5 . 27873 DCY 6 . SING CA HA no N 6 . 27873 DCY 7 . DOUB C O no N 7 . 27873 DCY 8 . SING C OXT no N 8 . 27873 DCY 9 . SING CB SG no N 9 . 27873 DCY 10 . SING CB HB2 no N 10 . 27873 DCY 11 . SING CB HB3 no N 11 . 27873 DCY 12 . SING SG HG no N 12 . 27873 DCY 13 . SING OXT HXT no N 13 . 27873 DCY stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 27873 _Chem_comp.ID DSG _Chem_comp.Provenance PDB _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSG _Chem_comp.PDB_code DSG _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 N _Chem_comp.Three_letter_code DSG _Chem_comp.Number_atoms_all 17 _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/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/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 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _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 1T5M _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)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 27873 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 27873 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 27873 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 27873 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 27873 DSG 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-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 27873 DSG 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 . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 27873 DSG CA CA CA CA . C . . R 0 . . . 1 no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 27873 DSG C C C C . C . . N 0 . . . 1 no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 27873 DSG O O O O . O . . N 0 . . . 1 no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 27873 DSG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 27873 DSG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 27873 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 27873 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 27873 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 27873 DSG H H H H . H . . N 0 . . . 1 no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 27873 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 27873 DSG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 27873 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 27873 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 27873 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 27873 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 27873 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 27873 DSG 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 . 27873 DSG 2 . SING N H no N 2 . 27873 DSG 3 . SING N H2 no N 3 . 27873 DSG 4 . SING CA C no N 4 . 27873 DSG 5 . SING CA CB no N 5 . 27873 DSG 6 . SING CA HA no N 6 . 27873 DSG 7 . DOUB C O no N 7 . 27873 DSG 8 . SING C OXT no N 8 . 27873 DSG 9 . SING CB CG no N 9 . 27873 DSG 10 . SING CB HB2 no N 10 . 27873 DSG 11 . SING CB HB3 no N 11 . 27873 DSG 12 . DOUB CG OD1 no N 12 . 27873 DSG 13 . SING CG ND2 no N 13 . 27873 DSG 14 . SING ND2 HD21 no N 14 . 27873 DSG 15 . SING ND2 HD22 no N 15 . 27873 DSG 16 . SING OXT HXT no N 16 . 27873 DSG stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 27873 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _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 DLY _Chem_comp.Number_atoms_all 24 _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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/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 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _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 1C4B _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(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27873 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 27873 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 27873 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27873 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 27873 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 27873 DLY 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)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 27873 DLY 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 . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 27873 DLY CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 27873 DLY C C C C . C . . N 0 . . . 1 no no . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 27873 DLY O O O O . O . . N 0 . . . 1 no no . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 27873 DLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 27873 DLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 27873 DLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 27873 DLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 27873 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 27873 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 27873 DLY H H H H . H . . N 0 . . . 1 no no . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 27873 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 27873 DLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 27873 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 27873 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 27873 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 27873 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 27873 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 27873 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 27873 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 27873 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 27873 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 no no . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 27873 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 no no . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 27873 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 27873 DLY 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 . 27873 DLY 2 . SING N H no N 2 . 27873 DLY 3 . SING N H2 no N 3 . 27873 DLY 4 . SING CA C no N 4 . 27873 DLY 5 . SING CA CB no N 5 . 27873 DLY 6 . SING CA HA no N 6 . 27873 DLY 7 . DOUB C O no N 7 . 27873 DLY 8 . SING C OXT no N 8 . 27873 DLY 9 . SING CB CG no N 9 . 27873 DLY 10 . SING CB HB2 no N 10 . 27873 DLY 11 . SING CB HB3 no N 11 . 27873 DLY 12 . SING CG CD no N 12 . 27873 DLY 13 . SING CG HG2 no N 13 . 27873 DLY 14 . SING CG HG3 no N 14 . 27873 DLY 15 . SING CD CE no N 15 . 27873 DLY 16 . SING CD HD2 no N 16 . 27873 DLY 17 . SING CD HD3 no N 17 . 27873 DLY 18 . SING CE NZ no N 18 . 27873 DLY 19 . SING CE HE2 no N 19 . 27873 DLY 20 . SING CE HE3 no N 20 . 27873 DLY 21 . SING NZ HZ1 no N 21 . 27873 DLY 22 . SING NZ HZ2 no N 22 . 27873 DLY 23 . SING OXT HXT no N 23 . 27873 DLY stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 27873 _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 27873 NH2 N SMILES ACDLabs 10.04 27873 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 27873 NH2 [NH2] SMILES CACTVS 3.341 27873 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 27873 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 27873 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27873 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 27873 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27873 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 . 27873 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 27873 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 27873 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 . 27873 NH2 2 . SING N HN2 no N 2 . 27873 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27873 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 AP407 'natural abundance' . . 1 $AP407 . . 800 . . uM . . . . 27873 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27873 1 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27873 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 27873 _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 5.8 . pH 27873 1 pressure 1 . atm 27873 1 temperature 273 . K 27873 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27873 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27873 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27873 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27873 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27873 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27873 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27873 1 2 spectrometer_2 Bruker Avance . 600 . . . 27873 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 27873 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27873 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27873 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27873 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27873 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_label_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_label_1 _Chem_shift_reference.Entry_ID 27873 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27873 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27873 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 27873 _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 $reference_label_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 3 '2D 1H-1H NOESY' . . . 27873 1 4 '2D 1H-1H TOCSY' . . . 27873 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 ARG H H 1 8.24 0.00 . 1 . . . . . 1 ARG H . 27873 1 2 . 1 1 2 2 ARG HA H 1 4.16 0.01 . 1 . . . . . 1 ARG HA . 27873 1 3 . 1 1 2 2 ARG HB2 H 1 1.60 0.00 . 1 . . . . . 1 ARG HB1 . 27873 1 4 . 1 1 2 2 ARG HB3 H 1 1.71 0.00 . 1 . . . . . 1 ARG HB2 . 27873 1 5 . 1 1 2 2 ARG HG2 H 1 1.49 0.01 . 1 . . . . . 1 ARG HG1 . 27873 1 6 . 1 1 2 2 ARG HG3 H 1 1.51 0.01 . 1 . . . . . 1 ARG HG2 . 27873 1 7 . 1 1 2 2 ARG HD2 H 1 3.05 0.01 . 1 . . . . . 1 ARG HD1 . 27873 1 8 . 1 1 2 2 ARG HD3 H 1 3.05 0.01 . 1 . . . . . 1 ARG HD2 . 27873 1 9 . 1 1 2 2 ARG HE H 1 7.10 0.01 . 1 . . . . . 1 ARG HE . 27873 1 10 . 1 1 3 3 GLY H H 1 8.32 0.00 . 1 . . . . . 2 GLY H . 27873 1 11 . 1 1 3 3 GLY HA2 H 1 3.74 0.02 . 1 . . . . . 2 GLY HA1 . 27873 1 12 . 1 1 3 3 GLY HA3 H 1 3.81 0.01 . 1 . . . . . 2 GLY HA2 . 27873 1 13 . 1 1 4 4 GLU H H 1 8.07 0.01 . 1 . . . . . 3 GLU H . 27873 1 14 . 1 1 4 4 GLU HA H 1 4.03 0.02 . 1 . . . . . 3 GLU HA . 27873 1 15 . 1 1 4 4 GLU HB2 H 1 1.78 0.02 . 1 . . . . . 3 GLU HB1 . 27873 1 16 . 1 1 4 4 GLU HB3 H 1 1.88 0.02 . 1 . . . . . 3 GLU HB2 . 27873 1 17 . 1 1 4 4 GLU HG2 H 1 2.09 0.02 . 1 . . . . . 3 GLU HG1 . 27873 1 18 . 1 1 4 4 GLU HG3 H 1 2.09 0.02 . 1 . . . . . 3 GLU HG2 . 27873 1 19 . 1 1 5 5 MED H H 1 8.16 0.00 . 1 . . . . . 4 MED H . 27873 1 20 . 1 1 5 5 MED HA H 1 4.25 0.01 . 1 . . . . . 4 MED HA . 27873 1 21 . 1 1 5 5 MED HB2 H 1 1.88 0.02 . 1 . . . . . 4 MED HB1 . 27873 1 22 . 1 1 5 5 MED HB3 H 1 1.94 0.01 . 1 . . . . . 4 MED HB2 . 27873 1 23 . 1 1 5 5 MED HG2 H 1 2.29 0.01 . 1 . . . . . 4 MED HG1 . 27873 1 24 . 1 1 5 5 MED HG3 H 1 2.35 0.01 . 1 . . . . . 4 MED HG2 . 27873 1 25 . 1 1 6 6 ASN H H 1 8.29 0.00 . 1 . . . . . 5 ASN H . 27873 1 26 . 1 1 6 6 ASN HA H 1 4.67 0.01 . 1 . . . . . 5 ASN HA . 27873 1 27 . 1 1 6 6 ASN HB2 H 1 2.68 0.02 . 1 . . . . . 5 ASN HB1 . 27873 1 28 . 1 1 6 6 ASN HB3 H 1 2.74 0.01 . 1 . . . . . 5 ASN HB2 . 27873 1 29 . 1 1 6 6 ASN HD21 H 1 6.85 0.00 . 1 . . . . . 5 ASN HD21 . 27873 1 30 . 1 1 6 6 ASN HD22 H 1 7.41 0.00 . 1 . . . . . 5 ASN HD22 . 27873 1 31 . 1 1 7 7 DLE H H 1 8.16 0.00 . 1 . . . . . 6 DLE H . 27873 1 32 . 1 1 7 7 DLE HA H 1 4.28 0.01 . 1 . . . . . 6 DLE HA . 27873 1 33 . 1 1 7 7 DLE HB2 H 1 1.56 0.01 . 1 . . . . . 6 DLE HB1 . 27873 1 34 . 1 1 7 7 DLE HB3 H 1 1.58 0.01 . 1 . . . . . 6 DLE HB2 . 27873 1 35 . 1 1 7 7 DLE HG H 1 1.52 0.01 . 1 . . . . . 6 DLE HG . 27873 1 36 . 1 1 7 7 DLE HD11 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 37 . 1 1 7 7 DLE HD12 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 38 . 1 1 7 7 DLE HD13 H 1 0.79 0.01 . 2 . . . . . 6 DLE HD1* . 27873 1 39 . 1 1 7 7 DLE HD21 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 40 . 1 1 7 7 DLE HD22 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 41 . 1 1 7 7 DLE HD23 H 1 0.83 0.01 . 2 . . . . . 6 DLE HD2* . 27873 1 42 . 1 1 8 8 CYS H H 1 8.60 0.01 . 1 . . . . . 7 CYS H . 27873 1 43 . 1 1 8 8 CYS HA H 1 4.62 0.01 . 1 . . . . . 7 CYS HA . 27873 1 44 . 1 1 8 8 CYS HB2 H 1 2.80 0.02 . 1 . . . . . 7 CYS HB1 . 27873 1 45 . 1 1 8 8 CYS HB3 H 1 3.00 0.01 . 1 . . . . . 7 CYS HB2 . 27873 1 46 . 1 1 9 9 DTR H H 1 8.22 0.00 . 1 . . . . . 8 DTR H . 27873 1 47 . 1 1 9 9 DTR HA H 1 4.50 0.02 . 1 . . . . . 8 DTR HA . 27873 1 48 . 1 1 9 9 DTR HB2 H 1 3.19 0.01 . 1 . . . . . 8 DTR HB1 . 27873 1 49 . 1 1 9 9 DTR HB3 H 1 3.19 0.01 . 1 . . . . . 8 DTR HB2 . 27873 1 50 . 1 1 9 9 DTR HD1 H 1 7.12 0.02 . 1 . . . . . 8 DTR HD1 . 27873 1 51 . 1 1 9 9 DTR HE1 H 1 10.13 0.00 . 1 . . . . . 8 DTR HE1 . 27873 1 52 . 1 1 9 9 DTR HE3 H 1 7.48 0.01 . 1 . . . . . 8 DTR HE3 . 27873 1 53 . 1 1 9 9 DTR HZ2 H 1 7.42 0.00 . 1 . . . . . 8 DTR HZ2 . 27873 1 54 . 1 1 9 9 DTR HZ3 H 1 7.04 0.01 . 1 . . . . . 8 DTR HZ3 . 27873 1 55 . 1 1 9 9 DTR HH2 H 1 7.12 0.02 . 1 . . . . . 8 DTR HH2 . 27873 1 56 . 1 1 10 10 MET H H 1 8.18 0.01 . 1 . . . . . 9 MET H . 27873 1 57 . 1 1 10 10 MET HA H 1 4.10 0.02 . 1 . . . . . 9 MET HA . 27873 1 58 . 1 1 10 10 MET HB2 H 1 1.45 0.02 . 1 . . . . . 9 MET HB1 . 27873 1 59 . 1 1 10 10 MET HB3 H 1 1.53 0.03 . 1 . . . . . 9 MET HB2 . 27873 1 60 . 1 1 10 10 MET HG2 H 1 1.66 0.02 . 1 . . . . . 9 MET HG1 . 27873 1 61 . 1 1 10 10 MET HG3 H 1 1.78 0.01 . 1 . . . . . 9 MET HG2 . 27873 1 62 . 1 1 11 11 ASN H H 1 8.05 0.01 . 1 . . . . . 10 ASN H . 27873 1 63 . 1 1 11 11 ASN HA H 1 4.51 0.01 . 1 . . . . . 10 ASN HA . 27873 1 64 . 1 1 11 11 ASN HB2 H 1 2.66 0.01 . 1 . . . . . 10 ASN HB1 . 27873 1 65 . 1 1 11 11 ASN HB3 H 1 2.73 0.01 . 1 . . . . . 10 ASN HB2 . 27873 1 66 . 1 1 11 11 ASN HD21 H 1 6.84 0.00 . 1 . . . . . 10 ASN HD21 . 27873 1 67 . 1 1 11 11 ASN HD22 H 1 7.44 0.00 . 1 . . . . . 10 ASN HD22 . 27873 1 68 . 1 1 12 12 GLU H H 1 8.26 0.01 . 1 . . . . . 11 GLU H . 27873 1 69 . 1 1 12 12 GLU HA H 1 4.00 0.02 . 1 . . . . . 11 GLU HA . 27873 1 70 . 1 1 12 12 GLU HB2 H 1 1.76 0.02 . 1 . . . . . 11 GLU HB1 . 27873 1 71 . 1 1 12 12 GLU HB3 H 1 1.78 0.01 . 1 . . . . . 11 GLU HB2 . 27873 1 72 . 1 1 12 12 GLU HG2 H 1 1.98 0.03 . 1 . . . . . 11 GLU HG1 . 27873 1 73 . 1 1 12 12 GLU HG3 H 1 2.00 0.01 . 1 . . . . . 11 GLU HG2 . 27873 1 74 . 1 1 13 13 TYR H H 1 7.99 0.00 . 1 . . . . . 12 TYR H . 27873 1 75 . 1 1 13 13 TYR HA H 1 4.49 0.02 . 1 . . . . . 12 TYR HA . 27873 1 76 . 1 1 13 13 TYR HB2 H 1 2.84 0.01 . 1 . . . . . 12 TYR HB1 . 27873 1 77 . 1 1 13 13 TYR HB3 H 1 3.04 0.02 . 1 . . . . . 12 TYR HB2 . 27873 1 78 . 1 1 13 13 TYR HD1 H 1 6.99 0.01 . 3 . . . . . 12 TYR HD* . 27873 1 79 . 1 1 13 13 TYR HD2 H 1 6.99 0.01 . 3 . . . . . 12 TYR HD* . 27873 1 80 . 1 1 13 13 TYR HE1 H 1 6.72 0.01 . 3 . . . . . 12 TYR HE* . 27873 1 81 . 1 1 13 13 TYR HE2 H 1 6.72 0.01 . 3 . . . . . 12 TYR HE* . 27873 1 82 . 1 1 14 14 SER H H 1 7.86 0.01 . 1 . . . . . 13 SER H . 27873 1 83 . 1 1 14 14 SER HA H 1 4.29 0.01 . 1 . . . . . 13 SER HA . 27873 1 84 . 1 1 14 14 SER HB2 H 1 3.74 0.01 . 1 . . . . . 13 SER HB1 . 27873 1 85 . 1 1 14 14 SER HB3 H 1 3.75 0.01 . 1 . . . . . 13 SER HB2 . 27873 1 86 . 1 1 15 15 GLY H H 1 8.13 0.00 . 1 . . . . . 14 GLY H . 27873 1 87 . 1 1 15 15 GLY HA2 H 1 3.76 0.01 . 1 . . . . . 14 GLY HA1 . 27873 1 88 . 1 1 15 15 GLY HA3 H 1 3.88 0.02 . 1 . . . . . 14 GLY HA2 . 27873 1 89 . 1 1 16 16 TRP H H 1 7.92 0.01 . 1 . . . . . 15 TRP H . 27873 1 90 . 1 1 16 16 TRP HA H 1 4.59 0.02 . 1 . . . . . 15 TRP HA . 27873 1 91 . 1 1 16 16 TRP HB2 H 1 3.13 0.02 . 1 . . . . . 15 TRP HB1 . 27873 1 92 . 1 1 16 16 TRP HB3 H 1 3.19 0.01 . 1 . . . . . 15 TRP HB2 . 27873 1 93 . 1 1 16 16 TRP HD1 H 1 7.12 0.02 . 1 . . . . . 15 TRP HD1 . 27873 1 94 . 1 1 16 16 TRP HE1 H 1 10.04 0.00 . 1 . . . . . 15 TRP HE1 . 27873 1 95 . 1 1 16 16 TRP HE3 H 1 7.49 0.01 . 1 . . . . . 15 TRP HE3 . 27873 1 96 . 1 1 16 16 TRP HZ2 H 1 7.40 0.00 . 1 . . . . . 15 TRP HZ2 . 27873 1 97 . 1 1 16 16 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . 15 TRP HZ3 . 27873 1 98 . 1 1 16 16 TRP HH2 H 1 7.13 0.02 . 1 . . . . . 15 TRP HH2 . 27873 1 99 . 1 1 17 17 DCY H H 1 8.00 0.01 . 1 . . . . . 16 DCY H . 27873 1 100 . 1 1 17 17 DCY HA H 1 4.48 0.01 . 1 . . . . . 16 DCY HA . 27873 1 101 . 1 1 17 17 DCY HB2 H 1 2.66 0.01 . 1 . . . . . 16 DCY HB1 . 27873 1 102 . 1 1 17 17 DCY HB3 H 1 2.86 0.01 . 1 . . . . . 16 DCY HB2 . 27873 1 103 . 1 1 18 18 MET H H 1 8.39 0.00 . 1 . . . . . 17 MET H . 27873 1 104 . 1 1 18 18 MET HA H 1 4.32 0.01 . 1 . . . . . 17 MET HA . 27873 1 105 . 1 1 18 18 MET HB2 H 1 1.93 0.01 . 1 . . . . . 17 MET HB1 . 27873 1 106 . 1 1 18 18 MET HB3 H 1 1.99 0.01 . 1 . . . . . 17 MET HB2 . 27873 1 107 . 1 1 18 18 MET HG2 H 1 2.44 0.01 . 1 . . . . . 17 MET HG1 . 27873 1 108 . 1 1 18 18 MET HG3 H 1 2.50 0.01 . 1 . . . . . 17 MET HG2 . 27873 1 109 . 1 1 19 19 DSG H H 1 8.35 0.01 . 1 . . . . . 18 DSG H . 27873 1 110 . 1 1 19 19 DSG HA H 1 4.54 0.01 . 1 . . . . . 18 DSG HA . 27873 1 111 . 1 1 19 19 DSG HB2 H 1 2.63 0.03 . 1 . . . . . 18 DSG HB1 . 27873 1 112 . 1 1 19 19 DSG HB3 H 1 2.70 0.02 . 1 . . . . . 18 DSG HB2 . 27873 1 113 . 1 1 19 19 DSG HD21 H 1 6.80 0.01 . 1 . . . . . 18 DSG HD21 . 27873 1 114 . 1 1 19 19 DSG HD22 H 1 7.39 0.01 . 1 . . . . . 18 DSG HD22 . 27873 1 115 . 1 1 20 20 LEU H H 1 8.00 0.00 . 1 . . . . . 19 LEU H . 27873 1 116 . 1 1 20 20 LEU HA H 1 4.22 0.02 . 1 . . . . . 19 LEU HA . 27873 1 117 . 1 1 20 20 LEU HB2 H 1 1.50 0.01 . 1 . . . . . 19 LEU HB1 . 27873 1 118 . 1 1 20 20 LEU HB3 H 1 1.54 0.01 . 1 . . . . . 19 LEU HB2 . 27873 1 119 . 1 1 20 20 LEU HG H 1 1.46 0.02 . 1 . . . . . 19 LEU HG . 27873 1 120 . 1 1 20 20 LEU HD11 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 121 . 1 1 20 20 LEU HD12 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 122 . 1 1 20 20 LEU HD13 H 1 0.75 0.02 . 2 . . . . . 19 LEU HD1* . 27873 1 123 . 1 1 20 20 LEU HD21 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 124 . 1 1 20 20 LEU HD22 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 125 . 1 1 20 20 LEU HD23 H 1 0.78 0.01 . 2 . . . . . 19 LEU HD2* . 27873 1 126 . 1 1 21 21 DLY H H 1 8.16 0.00 . 1 . . . . . 20 DLY H . 27873 1 127 . 1 1 21 21 DLY HA H 1 4.17 0.01 . 1 . . . . . 20 DLY HA . 27873 1 128 . 1 1 21 21 DLY HB2 H 1 1.71 0.02 . 1 . . . . . 20 DLY HB1 . 27873 1 129 . 1 1 21 21 DLY HB3 H 1 1.74 0.01 . 1 . . . . . 20 DLY HB2 . 27873 1 130 . 1 1 21 21 DLY HG2 H 1 1.20 0.01 . 1 . . . . . 20 DLY HG1 . 27873 1 131 . 1 1 21 21 DLY HG3 H 1 1.28 0.02 . 1 . . . . . 20 DLY HG2 . 27873 1 132 . 1 1 21 21 DLY HD2 H 1 1.64 0.00 . 1 . . . . . 20 DLY HD1 . 27873 1 133 . 1 1 21 21 DLY HD3 H 1 1.65 0.00 . 1 . . . . . 20 DLY HD2 . 27873 1 134 . 1 1 21 21 DLY HE2 H 1 2.84 0.00 . 1 . . . . . 20 DLY HE1 . 27873 1 135 . 1 1 21 21 DLY HE3 H 1 2.84 0.00 . 1 . . . . . 20 DLY HE2 . 27873 1 136 . 1 1 22 22 MET H H 1 8.24 0.00 . 1 . . . . . 21 MET H . 27873 1 137 . 1 1 22 22 MET HA H 1 4.38 0.01 . 1 . . . . . 21 MET HA . 27873 1 138 . 1 1 22 22 MET HB2 H 1 1.87 0.02 . 1 . . . . . 21 MET HB1 . 27873 1 139 . 1 1 22 22 MET HB3 H 1 2.02 0.01 . 1 . . . . . 21 MET HB2 . 27873 1 140 . 1 1 22 22 MET HG2 H 1 2.37 0.02 . 1 . . . . . 21 MET HG1 . 27873 1 141 . 1 1 22 22 MET HG3 H 1 2.47 0.01 . 1 . . . . . 21 MET HG2 . 27873 1 142 . 1 1 23 23 GLY H H 1 8.22 0.00 . 1 . . . . . 22 GLY H . 27873 1 143 . 1 1 23 23 GLY HA2 H 1 3.81 0.01 . 1 . . . . . 22 GLY HA1 . 27873 1 144 . 1 1 23 23 GLY HA3 H 1 3.82 0.02 . 1 . . . . . 22 GLY HA2 . 27873 1 145 . 1 1 24 24 ARG H H 1 8.09 0.00 . 1 . . . . . 23 ARG H . 27873 1 146 . 1 1 24 24 ARG HA H 1 4.19 0.02 . 1 . . . . . 23 ARG HA . 27873 1 147 . 1 1 24 24 ARG HB2 H 1 1.61 0.02 . 1 . . . . . 23 ARG HB1 . 27873 1 148 . 1 1 24 24 ARG HB3 H 1 1.75 0.01 . 1 . . . . . 23 ARG HB2 . 27873 1 149 . 1 1 24 24 ARG HG2 H 1 1.49 0.02 . 1 . . . . . 23 ARG HG1 . 27873 1 150 . 1 1 24 24 ARG HG3 H 1 1.51 0.01 . 1 . . . . . 23 ARG HG2 . 27873 1 151 . 1 1 24 24 ARG HD2 H 1 3.05 0.01 . 1 . . . . . 23 ARG HD1 . 27873 1 152 . 1 1 24 24 ARG HD3 H 1 3.05 0.01 . 1 . . . . . 23 ARG HD2 . 27873 1 153 . 1 1 24 24 ARG HE H 1 7.03 0.00 . 1 . . . . . 23 ARG HE . 27873 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27873 _Assigned_chem_shift_list.ID 2 _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 $reference_label_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 ; There are two rows that could not be assigned to a specific atom: 12 TYR C 13 38.31 0.00 12 TYR C 13 42.09 0.00 ; _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-13C HSQC' . . . 27873 2 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 ARG CA C 13 56.51 0.00 . 1 . . . . . 1 ARG CA . 27873 2 2 . 1 1 2 2 ARG CB C 13 30.85 0.00 . 1 . . . . . 1 ARG CB . 27873 2 3 . 1 1 2 2 ARG CG C 13 27.05 0.00 . 1 . . . . . 1 ARG CG . 27873 2 4 . 1 1 2 2 ARG CD C 13 43.35 0.00 . 1 . . . . . 1 ARG CD . 27873 2 5 . 1 1 3 3 GLY CA C 13 45.31 0.00 . 1 . . . . . 2 GLY CA . 27873 2 6 . 1 1 4 4 GLU CA C 13 56.57 0.00 . 1 . . . . . 3 GLU CA . 27873 2 7 . 1 1 4 4 GLU CB C 13 30.29 0.00 . 1 . . . . . 3 GLU CB . 27873 2 8 . 1 1 4 4 GLU CG C 13 35.62 0.00 . 1 . . . . . 3 GLU CG . 27873 2 9 . 1 1 5 5 MED CA C 13 56.01 0.00 . 1 . . . . . 4 MED CA . 27873 2 10 . 1 1 5 5 MED CB C 13 32.59 0.02 . 1 . . . . . 4 MED CB . 27873 2 11 . 1 1 5 5 MED CG C 13 31.98 0.01 . 1 . . . . . 4 MED CG . 27873 2 12 . 1 1 6 6 ASN CA C 13 53.31 0.00 . 1 . . . . . 5 ASN CA . 27873 2 13 . 1 1 6 6 ASN CB C 13 39.33 0.00 . 1 . . . . . 5 ASN CB . 27873 2 14 . 1 1 7 7 DLE CA C 13 55.80 0.00 . 1 . . . . . 6 DLE CA . 27873 2 15 . 1 1 7 7 DLE CB C 13 42.29 0.00 . 1 . . . . . 6 DLE CB . 27873 2 16 . 1 1 7 7 DLE CG C 13 27.06 0.00 . 1 . . . . . 6 DLE CG . 27873 2 17 . 1 1 7 7 DLE CD1 C 13 24.93 0.00 . 1 . . . . . 6 DLE CD1 . 27873 2 18 . 1 1 7 7 DLE CD2 C 13 24.92 0.00 . 1 . . . . . 6 DLE CD2 . 27873 2 19 . 1 1 8 8 CYS CA C 13 55.41 0.00 . 1 . . . . . 7 CYS CA . 27873 2 20 . 1 1 8 8 CYS CB C 13 41.14 0.00 . 1 . . . . . 7 CYS CB . 27873 2 21 . 1 1 9 9 DTR CA C 13 58.34 0.00 . 1 . . . . . 8 DTR CA . 27873 2 22 . 1 1 9 9 DTR CB C 13 29.70 0.00 . 1 . . . . . 8 DTR CB . 27873 2 23 . 1 1 9 9 DTR CD1 C 13 127.14 0.00 . 1 . . . . . 8 DTR CD1 . 27873 2 24 . 1 1 9 9 DTR CE3 C 13 120.95 0.00 . 1 . . . . . 8 DTR CE3 . 27873 2 25 . 1 1 9 9 DTR CZ2 C 13 114.75 0.00 . 1 . . . . . 8 DTR CZ2 . 27873 2 26 . 1 1 9 9 DTR CZ3 C 13 122.09 0.00 . 1 . . . . . 8 DTR CZ3 . 27873 2 27 . 1 1 9 9 DTR CH2 C 13 124.71 0.00 . 1 . . . . . 8 DTR CH2 . 27873 2 28 . 1 1 10 10 MET CA C 13 55.61 0.00 . 1 . . . . . 9 MET CA . 27873 2 29 . 1 1 10 10 MET CB C 13 27.03 0.01 . 1 . . . . . 9 MET CB . 27873 2 30 . 1 1 10 10 MET CG C 13 31.31 0.00 . 1 . . . . . 9 MET CG . 27873 2 31 . 1 1 11 11 ASN CA C 13 53.59 0.00 . 1 . . . . . 10 ASN CA . 27873 2 32 . 1 1 11 11 ASN CB C 13 39.17 0.00 . 1 . . . . . 10 ASN CB . 27873 2 33 . 1 1 12 12 GLU CA C 13 57.31 0.00 . 1 . . . . . 11 GLU CA . 27873 2 34 . 1 1 12 12 GLU CB C 13 30.95 0.00 . 1 . . . . . 11 GLU CB . 27873 2 35 . 1 1 12 12 GLU CG C 13 35.33 0.00 . 1 . . . . . 11 GLU CG . 27873 2 36 . 1 1 13 13 TYR CA C 13 58.08 0.00 . 1 . . . . . 12 TYR CA . 27873 2 37 . 1 1 13 13 TYR CB C 13 38.29 0.02 . 1 . . . . . 12 TYR CB . 27873 2 38 . 1 1 13 13 TYR CD1 C 13 133.15 0.00 . 3 . . . . . 12 TYR CD* . 27873 2 39 . 1 1 13 13 TYR CD2 C 13 133.15 0.00 . 3 . . . . . 12 TYR CD* . 27873 2 40 . 1 1 13 13 TYR CE1 C 13 118.31 0.00 . 3 . . . . . 12 TYR CE* . 27873 2 41 . 1 1 13 13 TYR CE2 C 13 118.31 0.00 . 3 . . . . . 12 TYR CE* . 27873 2 42 . 1 1 14 14 SER CA C 13 58.51 0.00 . 1 . . . . . 13 SER CA . 27873 2 43 . 1 1 14 14 SER CB C 13 63.91 0.00 . 1 . . . . . 13 SER CB . 27873 2 44 . 1 1 15 15 GLY CA C 13 45.86 0.00 . 1 . . . . . 14 GLY CA . 27873 2 45 . 1 1 16 16 TRP CA C 13 57.67 0.00 . 1 . . . . . 15 TRP CA . 27873 2 46 . 1 1 16 16 TRP CB C 13 29.71 0.01 . 1 . . . . . 15 TRP CB . 27873 2 47 . 1 1 16 16 TRP CD1 C 13 127.14 0.00 . 1 . . . . . 15 TRP CD1 . 27873 2 48 . 1 1 16 16 TRP CE3 C 13 121.00 0.00 . 1 . . . . . 15 TRP CE3 . 27873 2 49 . 1 1 16 16 TRP CZ2 C 13 114.70 0.00 . 1 . . . . . 15 TRP CZ2 . 27873 2 50 . 1 1 16 16 TRP CZ3 C 13 122.02 0.00 . 1 . . . . . 15 TRP CZ3 . 27873 2 51 . 1 1 16 16 TRP CH2 C 13 124.68 0.00 . 1 . . . . . 15 TRP CH2 . 27873 2 52 . 1 1 17 17 DCY CA C 13 55.53 0.00 . 1 . . . . . 16 DCY CA . 27873 2 53 . 1 1 17 17 DCY CB C 13 41.43 0.00 . 1 . . . . . 16 DCY CB . 27873 2 54 . 1 1 18 18 MET CA C 13 56.24 0.00 . 1 . . . . . 17 MET CA . 27873 2 55 . 1 1 18 18 MET CB C 13 32.70 0.01 . 1 . . . . . 17 MET CB . 27873 2 56 . 1 1 18 18 MET CG C 13 32.08 0.00 . 1 . . . . . 17 MET CG . 27873 2 57 . 1 1 19 19 DSG CA C 13 53.47 0.00 . 1 . . . . . 18 DSG CA . 27873 2 58 . 1 1 19 19 DSG CB C 13 38.92 0.00 . 1 . . . . . 18 DSG CB . 27873 2 59 . 1 1 20 20 LEU CA C 13 55.50 0.00 . 1 . . . . . 19 LEU CA . 27873 2 60 . 1 1 20 20 LEU CB C 13 42.44 0.01 . 1 . . . . . 19 LEU CB . 27873 2 61 . 1 1 20 20 LEU CG C 13 27.05 0.00 . 1 . . . . . 19 LEU CG . 27873 2 62 . 1 1 20 20 LEU CD1 C 13 23.32 0.00 . 1 . . . . . 19 LEU CD1 . 27873 2 63 . 1 1 20 20 LEU CD2 C 13 23.82 0.00 . 1 . . . . . 19 LEU CD2 . 27873 2 64 . 1 1 21 21 DLY CA C 13 56.55 0.00 . 1 . . . . . 20 DLY CA . 27873 2 65 . 1 1 21 21 DLY CB C 13 32.88 0.01 . 1 . . . . . 20 DLY CB . 27873 2 66 . 1 1 21 21 DLY CG C 13 24.95 0.00 . 1 . . . . . 20 DLY CG . 27873 2 67 . 1 1 21 21 DLY CD C 13 28.99 0.00 . 1 . . . . . 20 DLY CD . 27873 2 68 . 1 1 22 22 MET CA C 13 55.40 0.00 . 1 . . . . . 21 MET CA . 27873 2 69 . 1 1 22 22 MET CB C 13 32.65 0.01 . 1 . . . . . 21 MET CB . 27873 2 70 . 1 1 22 22 MET CG C 13 32.18 0.01 . 1 . . . . . 21 MET CG . 27873 2 71 . 1 1 23 23 GLY CA C 13 45.32 0.00 . 1 . . . . . 22 GLY CA . 27873 2 72 . 1 1 24 24 ARG CA C 13 55.76 0.00 . 1 . . . . . 23 ARG CA . 27873 2 73 . 1 1 24 24 ARG CB C 13 30.80 0.01 . 1 . . . . . 23 ARG CB . 27873 2 74 . 1 1 24 24 ARG CG C 13 27.05 0.00 . 1 . . . . . 23 ARG CG . 27873 2 75 . 1 1 24 24 ARG CD C 13 43.25 0.00 . 1 . . . . . 23 ARG CD . 27873 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 27873 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 4 '2D 1H-1H TOCSY' . . . 27873 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 8 8 CYS H H . . . 1 1 8 8 CYS HA H . . 7.35 . . . . . . . 7 CYS H . . 7 CYS HA . 27873 1 2 3JHNHA . 1 1 11 11 ASN H H . . . 1 1 11 11 ASN HA H . . 7.09 . . . . . . . 10 ASN H . . 10 ASN HA . 27873 1 3 3JHNHA . 1 1 14 14 SER H H . . . 1 1 14 14 SER HA H . . 6.45 . . . . . . . 13 SER H . . 13 SER HA . 27873 1 4 3JHNHA . 1 1 16 16 TRP H H . . . 1 1 16 16 TRP HA H . . 6.76 . . . . . . . 15 TRP H . . 15 TRP HA . 27873 1 5 3JHNHA . 1 1 18 18 MET H H . . . 1 1 18 18 MET HA H . . 6.34 . . . . . . . 17 MET H . . 17 MET HA . 27873 1 6 3JHNHA . 1 1 19 19 DSG H H . . . 1 1 19 19 DSG HA H . . 7.45 . . . . . . . 18 DSG H . . 18 DSG HA . 27873 1 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_homonuclear_NOE_list_1 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonuclear_NOE_list_1 _Homonucl_NOE_list.Entry_ID 27873 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak height' _Homonucl_NOE_list.NOE_ref_val 1 _Homonucl_NOE_list.NOE_ref_description . _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 3 '2D 1H-1H NOESY' . . . 27873 1 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HA H 1 3140000 . . . . . . 1 ARG H* . 1 ARG HA 27873 1 2 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HB2 H 1 808000 . . . . . . 1 ARG H* . 1 ARG HB2 27873 1 3 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HB3 H 1 920000 . . . . . . 1 ARG H* . 1 ARG HB3 27873 1 4 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HD2 H 1 96000 . . . . . . 1 ARG H* . 1 ARG HD* 27873 1 5 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HG2 H 1 357000 . . . . . . 1 ARG H* . 1 ARG HG2 27873 1 6 . 1 1 2 2 ARG H H 1 . 1 1 2 2 ARG HG3 H 1 426000 . . . . . . 1 ARG H* . 1 ARG HG3 27873 1 7 . 1 1 2 2 ARG HA H 1 . 1 1 2 2 ARG HB3 H 1 3540000 . . . . . . 1 ARG HA . 1 ARG HB3 27873 1 8 . 1 1 2 2 ARG HA H 1 . 1 1 2 2 ARG HG2 H 1 408000 . . . . . . 1 ARG HA . 1 ARG HG2 27873 1 9 . 1 1 2 2 ARG HA H 1 . 1 1 2 2 ARG HG3 H 1 543000 . . . . . . 1 ARG HA . 1 ARG HG3 27873 1 10 . 1 1 2 2 ARG HA H 1 . 1 1 3 3 GLY HA3 H 1 198000 . . . . . . 1 ARG HA . 2 GLY HA3 27873 1 11 . 1 1 2 2 ARG HD2 H 1 . 1 1 2 2 ARG HB2 H 1 391000 . . . . . . 1 ARG HD* . 1 ARG HB2 27873 1 12 . 1 1 2 2 ARG HD2 H 1 . 1 1 2 2 ARG HB3 H 1 267000 . . . . . . 1 ARG HD* . 1 ARG HB3 27873 1 13 . 1 1 2 2 ARG HD2 H 1 . 1 1 2 2 ARG HG2 H 1 995000 . . . . . . 1 ARG HD* . 1 ARG HG2 27873 1 14 . 1 1 2 2 ARG HD2 H 1 . 1 1 2 2 ARG HG3 H 1 715000 . . . . . . 1 ARG HD* . 1 ARG HG3 27873 1 15 . 1 1 2 2 ARG HE H 1 . 1 1 2 2 ARG HA H 1 121000 . . . . . . 1 ARG HE . 1 ARG HA 27873 1 16 . 1 1 2 2 ARG HE H 1 . 1 1 2 2 ARG HD2 H 1 309000 . . . . . . 1 ARG HE . 1 ARG HD* 27873 1 17 . 1 1 2 2 ARG HE H 1 . 1 1 2 2 ARG HG2 H 1 327000 . . . . . . 1 ARG HE . 1 ARG HG2 27873 1 18 . 1 1 2 2 ARG HE H 1 . 1 1 2 2 ARG HG3 H 1 350000 . . . . . . 1 ARG HE . 1 ARG HG3 27873 1 19 . 1 1 2 2 ARG HE H 1 . 1 1 3 3 GLY HA2 H 1 517000 . . . . . . 1 ARG HE . 2 GLY HA2 27873 1 20 . 1 1 2 2 ARG HE H 1 . 1 1 3 3 GLY HA3 H 1 114000 . . . . . . 1 ARG HE . 2 GLY HA3 27873 1 21 . 1 1 2 2 ARG HE H 1 . 1 1 4 4 GLU HA H 1 147000 . . . . . . 1 ARG HE . 3 GLU HA 27873 1 22 . 1 1 3 3 GLY H H 1 . 1 1 2 2 ARG HA H 1 1540000 . . . . . . 2 GLY H . 1 ARG HA 27873 1 23 . 1 1 3 3 GLY H H 1 . 1 1 2 2 ARG HB2 H 1 123000 . . . . . . 2 GLY H . 1 ARG HB2 27873 1 24 . 1 1 3 3 GLY H H 1 . 1 1 2 2 ARG HB3 H 1 154000 . . . . . . 2 GLY H . 1 ARG HB3 27873 1 25 . 1 1 3 3 GLY H H 1 . 1 1 2 2 ARG HG3 H 1 90000 . . . . . . 2 GLY H . 1 ARG HG3 27873 1 26 . 1 1 3 3 GLY H H 1 . 1 1 3 3 GLY HA2 H 1 824000 . . . . . . 2 GLY H . 2 GLY HA2 27873 1 27 . 1 1 3 3 GLY H H 1 . 1 1 3 3 GLY HA3 H 1 659000 . . . . . . 2 GLY H . 2 GLY HA3 27873 1 28 . 1 1 3 3 GLY H H 1 . 1 1 4 4 GLU H H 1 632000 . . . . . . 2 GLY H . 3 GLU H 27873 1 29 . 1 1 3 3 GLY HA3 H 1 . 1 1 2 2 ARG HG2 H 1 123000 . . . . . . 2 GLY HA3 . 1 ARG HG2 27873 1 30 . 1 1 3 3 GLY HA3 H 1 . 1 1 3 3 GLY HA2 H 1 19000000 . . . . . . 2 GLY HA3 . 2 GLY HA2 27873 1 31 . 1 1 3 3 GLY HA3 H 1 . 1 1 4 4 GLU HB3 H 1 126000 . . . . . . 2 GLY HA3 . 3 GLU HB3 27873 1 32 . 1 1 4 4 GLU H H 1 . 1 1 2 2 ARG HA H 1 123000 . . . . . . 3 GLU H . 1 ARG HA 27873 1 33 . 1 1 4 4 GLU H H 1 . 1 1 3 3 GLY HA2 H 1 1280000 . . . . . . 3 GLU H . 2 GLY HA2 27873 1 34 . 1 1 4 4 GLU H H 1 . 1 1 3 3 GLY HA3 H 1 1230000 . . . . . . 3 GLU H . 2 GLY HA3 27873 1 35 . 1 1 4 4 GLU H H 1 . 1 1 4 4 GLU HA H 1 1160000 . . . . . . 3 GLU H . 3 GLU HA 27873 1 36 . 1 1 4 4 GLU H H 1 . 1 1 4 4 GLU HB2 H 1 1330000 . . . . . . 3 GLU H . 3 GLU HB2 27873 1 37 . 1 1 4 4 GLU H H 1 . 1 1 4 4 GLU HB3 H 1 639000 . . . . . . 3 GLU H . 3 GLU HB3 27873 1 38 . 1 1 4 4 GLU H H 1 . 1 1 4 4 GLU HG2 H 1 762000 . . . . . . 3 GLU H . 3 GLU HG* 27873 1 39 . 1 1 4 4 GLU HA H 1 . 1 1 4 4 GLU HB3 H 1 1920000 . . . . . . 3 GLU HA . 3 GLU HB3 27873 1 40 . 1 1 4 4 GLU HA H 1 . 1 1 4 4 GLU HG2 H 1 517000 . . . . . . 3 GLU HA . 3 GLU HG* 27873 1 41 . 1 1 4 4 GLU HA H 1 . 1 1 5 5 MED HA H 1 153000 . . . . . . 3 GLU HA . 4 MED HA 27873 1 42 . 1 1 5 5 MED H H 1 . 1 1 4 4 GLU H H 1 1530000 . . . . . . 4 MED H . 3 GLU H 27873 1 43 . 1 1 5 5 MED H H 1 . 1 1 4 4 GLU HA H 1 2940000 . . . . . . 4 MED H . 3 GLU HA 27873 1 44 . 1 1 5 5 MED H H 1 . 1 1 4 4 GLU HG2 H 1 338000 . . . . . . 4 MED H . 3 GLU HG* 27873 1 45 . 1 1 5 5 MED H H 1 . 1 1 5 5 MED HA H 1 1230000 . . . . . . 4 MED H . 4 MED HA 27873 1 46 . 1 1 5 5 MED H H 1 . 1 1 5 5 MED HB2 H 1 1910000 . . . . . . 4 MED H . 4 MED HB2 27873 1 47 . 1 1 5 5 MED H H 1 . 1 1 5 5 MED HB3 H 1 894000 . . . . . . 4 MED H . 4 MED HB3 27873 1 48 . 1 1 5 5 MED H H 1 . 1 1 5 5 MED HG2 H 1 477000 . . . . . . 4 MED H . 4 MED HG2 27873 1 49 . 1 1 5 5 MED H H 1 . 1 1 5 5 MED HG3 H 1 383000 . . . . . . 4 MED H . 4 MED HG3 27873 1 50 . 1 1 5 5 MED H H 1 . 1 1 6 6 ASN HD22 H 1 108000 . . . . . . 4 MED H . 5 ASN HD23 27873 1 51 . 1 1 5 5 MED HA H 1 . 1 1 5 5 MED HB2 H 1 962000 . . . . . . 4 MED HA . 4 MED HB2 27873 1 52 . 1 1 5 5 MED HA H 1 . 1 1 5 5 MED HB3 H 1 223000 . . . . . . 4 MED HA . 4 MED HB3 27873 1 53 . 1 1 5 5 MED HA H 1 . 1 1 5 5 MED HG2 H 1 398000 . . . . . . 4 MED HA . 4 MED HG2 27873 1 54 . 1 1 5 5 MED HA H 1 . 1 1 5 5 MED HG3 H 1 341000 . . . . . . 4 MED HA . 4 MED HG3 27873 1 55 . 1 1 5 5 MED HA H 1 . 1 1 6 6 ASN HA H 1 114000 . . . . . . 4 MED HA . 5 ASN HA 27873 1 56 . 1 1 5 5 MED HG2 H 1 . 1 1 5 5 MED HB2 H 1 1880000 . . . . . . 4 MED HG2 . 4 MED HB2 27873 1 57 . 1 1 5 5 MED HG3 H 1 . 1 1 5 5 MED HG2 H 1 18000000 . . . . . . 4 MED HG3 . 4 MED HG2 27873 1 58 . 1 1 6 6 ASN H H 1 . 1 1 4 4 GLU HA H 1 157000 . . . . . . 5 ASN H . 3 GLU HA 27873 1 59 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED H H 1 2270000 . . . . . . 5 ASN H . 4 MED H 27873 1 60 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED HA H 1 2430000 . . . . . . 5 ASN H . 4 MED HA 27873 1 61 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED HB2 H 1 392000 . . . . . . 5 ASN H . 4 MED HB2 27873 1 62 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED HB2 H 1 518000 . . . . . . 5 ASN H . 4 MED HB2 27873 1 63 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED HG2 H 1 99900 . . . . . . 5 ASN H . 4 MED HG2 27873 1 64 . 1 1 6 6 ASN H H 1 . 1 1 5 5 MED HG3 H 1 129000 . . . . . . 5 ASN H . 4 MED HG3 27873 1 65 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN HA H 1 1330000 . . . . . . 5 ASN H . 5 ASN HA 27873 1 66 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN HB2 H 1 1200000 . . . . . . 5 ASN H . 5 ASN HB2 27873 1 67 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN HB3 H 1 803000 . . . . . . 5 ASN H . 5 ASN HB3 27873 1 68 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN HD21 H 1 96000 . . . . . . 5 ASN H . 5 ASN HD22 27873 1 69 . 1 1 6 6 ASN H H 1 . 1 1 6 6 ASN HD22 H 1 163000 . . . . . . 5 ASN H . 5 ASN HD23 27873 1 70 . 1 1 6 6 ASN H H 1 . 1 1 7 7 DLE H H 1 2270000 . . . . . . 5 ASN H . 6 DLE H 27873 1 71 . 1 1 6 6 ASN H H 1 . 1 1 9 9 DTR HB2 H 1 326000 . . . . . . 5 ASN H . 8 DTR HB2 27873 1 72 . 1 1 6 6 ASN H H 1 . 1 1 9 9 DTR HB3 H 1 364000 . . . . . . 5 ASN H . 8 DTR HB3 27873 1 73 . 1 1 6 6 ASN HB3 H 1 . 1 1 5 5 MED HB3 H 1 97500 . . . . . . 5 ASN HB3 . 4 MED HB3 27873 1 74 . 1 1 6 6 ASN HB3 H 1 . 1 1 6 6 ASN HA H 1 123000 . . . . . . 5 ASN HB3 . 5 ASN HA 27873 1 75 . 1 1 6 6 ASN HB3 H 1 . 1 1 7 7 DLE HD21 H 1 372000 . . . . . . 5 ASN HB3 . 6 DLE HD2* 27873 1 76 . 1 1 6 6 ASN HD21 H 1 . 1 1 6 6 ASN HB2 H 1 639000 . . . . . . 5 ASN HD22 . 5 ASN HB2 27873 1 77 . 1 1 6 6 ASN HD21 H 1 . 1 1 6 6 ASN HB3 H 1 695000 . . . . . . 5 ASN HD22 . 5 ASN HB3 27873 1 78 . 1 1 6 6 ASN HD22 H 1 . 1 1 6 6 ASN HA H 1 161000 . . . . . . 5 ASN HD23 . 5 ASN HA 27873 1 79 . 1 1 6 6 ASN HD22 H 1 . 1 1 6 6 ASN HB2 H 1 1290000 . . . . . . 5 ASN HD23 . 5 ASN HB2 27873 1 80 . 1 1 6 6 ASN HD22 H 1 . 1 1 6 6 ASN HB3 H 1 840000 . . . . . . 5 ASN HD23 . 5 ASN HB3 27873 1 81 . 1 1 6 6 ASN HD22 H 1 . 1 1 6 6 ASN HD22 H 1 31900000 . . . . . . 5 ASN HD23 . 5 ASN HD22 27873 1 82 . 1 1 7 7 DLE H H 1 . 1 1 6 6 ASN HA H 1 2500000 . . . . . . 6 DLE H . 5 ASN HA 27873 1 83 . 1 1 7 7 DLE H H 1 . 1 1 6 6 ASN HB2 H 1 469000 . . . . . . 6 DLE H . 5 ASN HB2 27873 1 84 . 1 1 7 7 DLE H H 1 . 1 1 6 6 ASN HB3 H 1 418000 . . . . . . 6 DLE H . 5 ASN HB3 27873 1 85 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HA H 1 1510000 . . . . . . 6 DLE H . 6 DLE HA 27873 1 86 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HB2 H 1 2590000 . . . . . . 6 DLE H . 6 DLE HB2 27873 1 87 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HB3 H 1 1880000 . . . . . . 6 DLE H . 6 DLE HB3 27873 1 88 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HD11 H 1 504000 . . . . . . 6 DLE H . 6 DLE HD2* 27873 1 89 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HD21 H 1 323000 . . . . . . 6 DLE H . 6 DLE HD3* 27873 1 90 . 1 1 7 7 DLE H H 1 . 1 1 7 7 DLE HG H 1 1620000 . . . . . . 6 DLE H . 6 DLE HG 27873 1 91 . 1 1 7 7 DLE H H 1 . 1 1 9 9 DTR HB2 H 1 294000 . . . . . . 6 DLE H . 8 DTR HB2 27873 1 92 . 1 1 7 7 DLE H H 1 . 1 1 9 9 DTR HB3 H 1 337000 . . . . . . 6 DLE H . 8 DTR HB3 27873 1 93 . 1 1 7 7 DLE H H 1 . 1 1 18 18 MET HB3 H 1 84600 . . . . . . 6 DLE H . 17 MET HB3 27873 1 94 . 1 1 7 7 DLE HA H 1 . 1 1 6 6 ASN HA H 1 136000 . . . . . . 6 DLE HA . 5 ASN HA 27873 1 95 . 1 1 7 7 DLE HA H 1 . 1 1 7 7 DLE HB2 H 1 799000 . . . . . . 6 DLE HA . 6 DLE HB2 27873 1 96 . 1 1 7 7 DLE HA H 1 . 1 1 7 7 DLE HB3 H 1 1500000 . . . . . . 6 DLE HA . 6 DLE HB3 27873 1 97 . 1 1 7 7 DLE HA H 1 . 1 1 7 7 DLE HD11 H 1 1690000 . . . . . . 6 DLE HA . 6 DLE HD2* 27873 1 98 . 1 1 7 7 DLE HA H 1 . 1 1 7 7 DLE HD21 H 1 853000 . . . . . . 6 DLE HA . 6 DLE HD3* 27873 1 99 . 1 1 7 7 DLE HA H 1 . 1 1 7 7 DLE HG H 1 914000 . . . . . . 6 DLE HA . 6 DLE HG 27873 1 100 . 1 1 7 7 DLE HA H 1 . 1 1 8 8 CYS HA H 1 99000 . . . . . . 6 DLE HA . 7 CYS HA 27873 1 101 . 1 1 7 7 DLE HA H 1 . 1 1 8 8 CYS HB2 H 1 111000 . . . . . . 6 DLE HA . 7 CYS HB2 27873 1 102 . 1 1 8 8 CYS H H 1 . 1 1 6 6 ASN H H 1 93500 . . . . . . 7 CYS H . 5 ASN H 27873 1 103 . 1 1 8 8 CYS H H 1 . 1 1 6 6 ASN HA H 1 116000 . . . . . . 7 CYS H . 5 ASN HA 27873 1 104 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE H H 1 809000 . . . . . . 7 CYS H . 6 DLE H 27873 1 105 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE HA H 1 2770000 . . . . . . 7 CYS H . 6 DLE HA 27873 1 106 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE HB2 H 1 483000 . . . . . . 7 CYS H . 6 DLE HB2 27873 1 107 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE HD11 H 1 167000 . . . . . . 7 CYS H . 6 DLE HD2* 27873 1 108 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE HD21 H 1 262000 . . . . . . 7 CYS H . 6 DLE HD3* 27873 1 109 . 1 1 8 8 CYS H H 1 . 1 1 7 7 DLE HG H 1 187000 . . . . . . 7 CYS H . 6 DLE HG 27873 1 110 . 1 1 8 8 CYS H H 1 . 1 1 8 8 CYS HA H 1 723000 . . . . . . 7 CYS H . 7 CYS HA 27873 1 111 . 1 1 8 8 CYS H H 1 . 1 1 8 8 CYS HB2 H 1 1120000 . . . . . . 7 CYS H . 7 CYS HB2 27873 1 112 . 1 1 8 8 CYS H H 1 . 1 1 8 8 CYS HB3 H 1 563000 . . . . . . 7 CYS H . 7 CYS HB3 27873 1 113 . 1 1 8 8 CYS H H 1 . 1 1 9 9 DTR H H 1 1150000 . . . . . . 7 CYS H . 8 DTR H 27873 1 114 . 1 1 8 8 CYS H H 1 . 1 1 9 9 DTR HA H 1 101000 . . . . . . 7 CYS H . 8 DTR HA 27873 1 115 . 1 1 8 8 CYS H H 1 . 1 1 9 9 DTR HB2 H 1 103000 . . . . . . 7 CYS H . 8 DTR HB2 27873 1 116 . 1 1 8 8 CYS H H 1 . 1 1 9 9 DTR HB3 H 1 104000 . . . . . . 7 CYS H . 8 DTR HB3 27873 1 117 . 1 1 8 8 CYS H H 1 . 1 1 17 17 DCY HB2 H 1 95100 . . . . . . 7 CYS H . 16 DCY HB2 27873 1 118 . 1 1 8 8 CYS HB2 H 1 . 1 1 7 7 DLE HD21 H 1 178000 . . . . . . 7 CYS HB2 . 6 DLE HD3* 27873 1 119 . 1 1 8 8 CYS HB2 H 1 . 1 1 8 8 CYS HA H 1 751000 . . . . . . 7 CYS HB2 . 7 CYS HA 27873 1 120 . 1 1 8 8 CYS HB2 H 1 . 1 1 17 17 DCY HB2 H 1 5700000 . . . . . . 7 CYS HB2 . 16 DCY HB2 27873 1 121 . 1 1 8 8 CYS HB3 H 1 . 1 1 8 8 CYS HA H 1 733000 . . . . . . 7 CYS HB3 . 7 CYS HA 27873 1 122 . 1 1 8 8 CYS HB3 H 1 . 1 1 8 8 CYS HB2 H 1 5840000 . . . . . . 7 CYS HB3 . 7 CYS HB2 27873 1 123 . 1 1 8 8 CYS HB3 H 1 . 1 1 17 17 DCY HA H 1 417000 . . . . . . 7 CYS HB3 . 16 DCY HA 27873 1 124 . 1 1 9 9 DTR H H 1 . 1 1 7 7 DLE HA H 1 329000 . . . . . . 8 DTR H . 6 DLE HA 27873 1 125 . 1 1 9 9 DTR H H 1 . 1 1 8 8 CYS HA H 1 1770000 . . . . . . 8 DTR H . 7 CYS HA 27873 1 126 . 1 1 9 9 DTR H H 1 . 1 1 8 8 CYS HB2 H 1 461000 . . . . . . 8 DTR H . 7 CYS HB2 27873 1 127 . 1 1 9 9 DTR H H 1 . 1 1 8 8 CYS HB3 H 1 577000 . . . . . . 8 DTR H . 7 CYS HB3 27873 1 128 . 1 1 9 9 DTR H H 1 . 1 1 9 9 DTR HA H 1 1710000 . . . . . . 8 DTR H . 8 DTR HA 27873 1 129 . 1 1 9 9 DTR H H 1 . 1 1 9 9 DTR HB2 H 1 4430000 . . . . . . 8 DTR H . 8 DTR HB2 27873 1 130 . 1 1 9 9 DTR H H 1 . 1 1 9 9 DTR HB3 H 1 4800000 . . . . . . 8 DTR H . 8 DTR HB3 27873 1 131 . 1 1 9 9 DTR H H 1 . 1 1 9 9 DTR HD1 H 1 304000 . . . . . . 8 DTR H . 8 DTR HD1 27873 1 132 . 1 1 9 9 DTR H H 1 . 1 1 9 9 DTR HE3 H 1 243000 . . . . . . 8 DTR H . 8 DTR HE3 27873 1 133 . 1 1 9 9 DTR H H 1 . 1 1 11 11 ASN HB2 H 1 98200 . . . . . . 8 DTR H . 10 ASN HB2 27873 1 134 . 1 1 9 9 DTR H H 1 . 1 1 11 11 ASN HB3 H 1 90300 . . . . . . 8 DTR H . 10 ASN HB3 27873 1 135 . 1 1 9 9 DTR HB2 H 1 . 1 1 10 10 MET HB3 H 1 140000 . . . . . . 8 DTR HB* . 9 MET HB3 27873 1 136 . 1 1 9 9 DTR HB2 H 1 . 1 1 8 8 CYS HB3 H 1 300000 . . . . . . 8 DTR HB2 . 7 CYS HB3 27873 1 137 . 1 1 9 9 DTR HD1 H 1 . 1 1 8 8 CYS HB2 H 1 195000 . . . . . . 8 DTR HD1 . 7 CYS HB2 27873 1 138 . 1 1 9 9 DTR HD1 H 1 . 1 1 8 8 CYS HB3 H 1 317000 . . . . . . 8 DTR HD1 . 7 CYS HB3 27873 1 139 . 1 1 9 9 DTR HD1 H 1 . 1 1 9 9 DTR HA H 1 1170000 . . . . . . 8 DTR HD1 . 8 DTR HA 27873 1 140 . 1 1 9 9 DTR HD1 H 1 . 1 1 9 9 DTR HB2 H 1 4110000 . . . . . . 8 DTR HD1 . 8 DTR HB2 27873 1 141 . 1 1 9 9 DTR HD1 H 1 . 1 1 9 9 DTR HB3 H 1 4300000 . . . . . . 8 DTR HD1 . 8 DTR HB3 27873 1 142 . 1 1 9 9 DTR HD1 H 1 . 1 1 10 10 MET HA H 1 221000 . . . . . . 8 DTR HD1 . 9 MET HA 27873 1 143 . 1 1 9 9 DTR HD1 H 1 . 1 1 10 10 MET HG2 H 1 184000 . . . . . . 8 DTR HD1 . 9 MET HG2 27873 1 144 . 1 1 9 9 DTR HD1 H 1 . 1 1 11 11 ASN HB3 H 1 168000 . . . . . . 8 DTR HD1 . 10 ASN HB3 27873 1 145 . 1 1 9 9 DTR HD1 H 1 . 1 1 11 11 ASN HD22 H 1 279000 . . . . . . 8 DTR HD1 . 10 ASN HD22 27873 1 146 . 1 1 9 9 DTR HE3 H 1 . 1 1 9 9 DTR HA H 1 1350000 . . . . . . 8 DTR HE3 . 8 DTR HA 27873 1 147 . 1 1 9 9 DTR HE3 H 1 . 1 1 9 9 DTR HB2 H 1 2850000 . . . . . . 8 DTR HE3 . 8 DTR HB2 27873 1 148 . 1 1 9 9 DTR HE3 H 1 . 1 1 9 9 DTR HB3 H 1 2850000 . . . . . . 8 DTR HE3 . 8 DTR HB3 27873 1 149 . 1 1 9 9 DTR HE3 H 1 . 1 1 9 9 DTR HZ3 H 1 3270000 . . . . . . 8 DTR HE3 . 8 DTR HZ3 27873 1 150 . 1 1 9 9 DTR HE3 H 1 . 1 1 10 10 MET HA H 1 174000 . . . . . . 8 DTR HE3 . 9 MET HA 27873 1 151 . 1 1 9 9 DTR HE3 H 1 . 1 1 10 10 MET HB3 H 1 115000 . . . . . . 8 DTR HE3 . 9 MET HB3 27873 1 152 . 1 1 9 9 DTR HE3 H 1 . 1 1 11 11 ASN HB3 H 1 147000 . . . . . . 8 DTR HE3 . 10 ASN HB3 27873 1 153 . 1 1 9 9 DTR HH2 H 1 . 1 1 7 7 DLE HD21 H 1 246000 . . . . . . 8 DTR HH2 . 6 DLE HD2* 27873 1 154 . 1 1 9 9 DTR HH2 H 1 . 1 1 9 9 DTR HZ3 H 1 8400000 . . . . . . 8 DTR HH2 . 8 DTR HZ3 27873 1 155 . 1 1 10 10 MET H H 1 . 1 1 9 9 DTR HA H 1 3420000 . . . . . . 9 MET H . 8 DTR HA 27873 1 156 . 1 1 10 10 MET H H 1 . 1 1 9 9 DTR HB2 H 1 605000 . . . . . . 9 MET H . 8 DTR HB2 27873 1 157 . 1 1 10 10 MET H H 1 . 1 1 9 9 DTR HB3 H 1 651000 . . . . . . 9 MET H . 8 DTR HB3 27873 1 158 . 1 1 10 10 MET H H 1 . 1 1 9 9 DTR HE3 H 1 163000 . . . . . . 9 MET H . 8 DTR HE3 27873 1 159 . 1 1 10 10 MET H H 1 . 1 1 10 10 MET HA H 1 867000 . . . . . . 9 MET H . 9 MET HA 27873 1 160 . 1 1 10 10 MET H H 1 . 1 1 10 10 MET HB2 H 1 1180000 . . . . . . 9 MET H . 9 MET HB2 27873 1 161 . 1 1 10 10 MET H H 1 . 1 1 10 10 MET HB3 H 1 538000 . . . . . . 9 MET H . 9 MET HB3 27873 1 162 . 1 1 10 10 MET H H 1 . 1 1 10 10 MET HG2 H 1 501000 . . . . . . 9 MET H . 9 MET HG2 27873 1 163 . 1 1 10 10 MET H H 1 . 1 1 10 10 MET HG3 H 1 485000 . . . . . . 9 MET H . 9 MET HG3 27873 1 164 . 1 1 10 10 MET H H 1 . 1 1 11 11 ASN H H 1 1170000 . . . . . . 9 MET H . 10 ASN H 27873 1 165 . 1 1 10 10 MET HA H 1 . 1 1 9 9 DTR HA H 1 120000 . . . . . . 9 MET HA . 8 DTR HA 27873 1 166 . 1 1 10 10 MET HA H 1 . 1 1 10 10 MET HB2 H 1 350000 . . . . . . 9 MET HA . 9 MET HB2 27873 1 167 . 1 1 10 10 MET HA H 1 . 1 1 10 10 MET HB3 H 1 461000 . . . . . . 9 MET HA . 9 MET HB3 27873 1 168 . 1 1 10 10 MET HA H 1 . 1 1 10 10 MET HG2 H 1 197000 . . . . . . 9 MET HA . 9 MET HG2 27873 1 169 . 1 1 10 10 MET HA H 1 . 1 1 10 10 MET HG3 H 1 1150000 . . . . . . 9 MET HA . 9 MET HG3 27873 1 170 . 1 1 11 11 ASN H H 1 . 1 1 8 8 CYS HB2 H 1 81100 . . . . . . 10 ASN H . 7 CYS HB2 27873 1 171 . 1 1 11 11 ASN H H 1 . 1 1 8 8 CYS HB3 H 1 90600 . . . . . . 10 ASN H . 7 CYS HB3 27873 1 172 . 1 1 11 11 ASN H H 1 . 1 1 9 9 DTR HB2 H 1 116000 . . . . . . 10 ASN H . 8 DTR HB2 27873 1 173 . 1 1 11 11 ASN H H 1 . 1 1 10 10 MET HA H 1 1180000 . . . . . . 10 ASN H . 9 MET HA 27873 1 174 . 1 1 11 11 ASN H H 1 . 1 1 10 10 MET HB2 H 1 331000 . . . . . . 10 ASN H . 9 MET HB2 27873 1 175 . 1 1 11 11 ASN H H 1 . 1 1 10 10 MET HB3 H 1 149000 . . . . . . 10 ASN H . 9 MET HB3 27873 1 176 . 1 1 11 11 ASN H H 1 . 1 1 10 10 MET HG3 H 1 306000 . . . . . . 10 ASN H . 9 MET HG3 27873 1 177 . 1 1 11 11 ASN H H 1 . 1 1 11 11 ASN HA H 1 1320000 . . . . . . 10 ASN H . 10 ASN HA 27873 1 178 . 1 1 11 11 ASN H H 1 . 1 1 11 11 ASN HB2 H 1 1260000 . . . . . . 10 ASN H . 10 ASN HB2 27873 1 179 . 1 1 11 11 ASN H H 1 . 1 1 11 11 ASN HB3 H 1 682000 . . . . . . 10 ASN H . 10 ASN HB3 27873 1 180 . 1 1 11 11 ASN H H 1 . 1 1 11 11 ASN HD21 H 1 96300 . . . . . . 10 ASN H . 10 ASN HD22 27873 1 181 . 1 1 11 11 ASN H H 1 . 1 1 11 11 ASN HD22 H 1 126000 . . . . . . 10 ASN H . 10 ASN HD23 27873 1 182 . 1 1 11 11 ASN H H 1 . 1 1 14 14 SER HB2 H 1 133000 . . . . . . 10 ASN H . 13 SER HB2 27873 1 183 . 1 1 11 11 ASN H H 1 . 1 1 16 16 TRP HA H 1 179000 . . . . . . 10 ASN H . 15 TRP HA 27873 1 184 . 1 1 11 11 ASN HA H 1 . 1 1 11 11 ASN HB2 H 1 285000 . . . . . . 10 ASN HA . 10 ASN HB2 27873 1 185 . 1 1 11 11 ASN HA H 1 . 1 1 11 11 ASN HB3 H 1 441000 . . . . . . 10 ASN HA . 10 ASN HB3 27873 1 186 . 1 1 11 11 ASN HB2 H 1 . 1 1 8 8 CYS HB3 H 1 438000 . . . . . . 10 ASN HB1 . 7 CYS HB3 27873 1 187 . 1 1 11 11 ASN HD21 H 1 . 1 1 11 11 ASN HA H 1 140000 . . . . . . 10 ASN HD22 . 10 ASN HA 27873 1 188 . 1 1 11 11 ASN HD21 H 1 . 1 1 11 11 ASN HB2 H 1 664000 . . . . . . 10 ASN HD22 . 10 ASN HB2 27873 1 189 . 1 1 11 11 ASN HD21 H 1 . 1 1 11 11 ASN HB3 H 1 575000 . . . . . . 10 ASN HD22 . 10 ASN HB3 27873 1 190 . 1 1 11 11 ASN HD21 H 1 . 1 1 14 14 SER HB2 H 1 81900 . . . . . . 10 ASN HD22 . 13 SER HB* 27873 1 191 . 1 1 11 11 ASN HD22 H 1 . 1 1 11 11 ASN HA H 1 134000 . . . . . . 10 ASN HD23 . 10 ASN HA 27873 1 192 . 1 1 11 11 ASN HD22 H 1 . 1 1 11 11 ASN HB2 H 1 924000 . . . . . . 10 ASN HD23 . 10 ASN HB2 27873 1 193 . 1 1 11 11 ASN HD22 H 1 . 1 1 11 11 ASN HB3 H 1 691000 . . . . . . 10 ASN HD23 . 10 ASN HB3 27873 1 194 . 1 1 11 11 ASN HD22 H 1 . 1 1 11 11 ASN HD22 H 1 21000000 . . . . . . 10 ASN HD23 . 10 ASN HD22 27873 1 195 . 1 1 12 12 GLU H H 1 . 1 1 10 10 MET HA H 1 132000 . . . . . . 11 GLU H . 9 MET HA 27873 1 196 . 1 1 12 12 GLU H H 1 . 1 1 11 11 ASN H H 1 637000 . . . . . . 11 GLU H . 10 ASN H 27873 1 197 . 1 1 12 12 GLU H H 1 . 1 1 11 11 ASN HA H 1 1940000 . . . . . . 11 GLU H . 10 ASN HA 27873 1 198 . 1 1 12 12 GLU H H 1 . 1 1 11 11 ASN HB2 H 1 718000 . . . . . . 11 GLU H . 10 ASN HB2 27873 1 199 . 1 1 12 12 GLU H H 1 . 1 1 11 11 ASN HB3 H 1 602000 . . . . . . 11 GLU H . 10 ASN HB3 27873 1 200 . 1 1 12 12 GLU H H 1 . 1 1 12 12 GLU HA H 1 552000 . . . . . . 11 GLU H . 11 GLU HA 27873 1 201 . 1 1 12 12 GLU H H 1 . 1 1 12 12 GLU HB2 H 1 1340000 . . . . . . 11 GLU H . 11 GLU HB2 27873 1 202 . 1 1 12 12 GLU H H 1 . 1 1 12 12 GLU HB3 H 1 1090000 . . . . . . 11 GLU H . 11 GLU HB3 27873 1 203 . 1 1 12 12 GLU H H 1 . 1 1 12 12 GLU HG2 H 1 599000 . . . . . . 11 GLU H . 11 GLU HG2 27873 1 204 . 1 1 12 12 GLU H H 1 . 1 1 12 12 GLU HG3 H 1 402000 . . . . . . 11 GLU H . 11 GLU HG3 27873 1 205 . 1 1 12 12 GLU H H 1 . 1 1 13 13 TYR H H 1 844000 . . . . . . 11 GLU H . 12 TYR H 27873 1 206 . 1 1 12 12 GLU H H 1 . 1 1 13 13 TYR HD1 H 1 82900 . . . . . . 11 GLU H . 12 TYR HD* 27873 1 207 . 1 1 12 12 GLU H H 1 . 1 1 14 14 SER H H 1 78400 . . . . . . 11 GLU H . 13 SER H 27873 1 208 . 1 1 13 13 TYR H H 1 . 1 1 12 12 GLU HA H 1 827000 . . . . . . 12 TYR H . 11 GLU HA 27873 1 209 . 1 1 13 13 TYR H H 1 . 1 1 12 12 GLU HB2 H 1 371000 . . . . . . 12 TYR H . 11 GLU HB2 27873 1 210 . 1 1 13 13 TYR H H 1 . 1 1 12 12 GLU HB3 H 1 463000 . . . . . . 12 TYR H . 11 GLU HB3 27873 1 211 . 1 1 13 13 TYR H H 1 . 1 1 13 13 TYR HA H 1 1910000 . . . . . . 12 TYR H . 12 TYR HA 27873 1 212 . 1 1 13 13 TYR H H 1 . 1 1 13 13 TYR HB2 H 1 1380000 . . . . . . 12 TYR H . 12 TYR HB2 27873 1 213 . 1 1 13 13 TYR H H 1 . 1 1 13 13 TYR HB3 H 1 822000 . . . . . . 12 TYR H . 12 TYR HB3 27873 1 214 . 1 1 13 13 TYR H H 1 . 1 1 13 13 TYR HD* H 1 482000 . . . . . . 12 TYR H . 12 TYR HD* 27873 1 215 . 1 1 13 13 TYR H H 1 . 1 1 14 14 SER H H 1 1030000 . . . . . . 12 TYR H . 13 SER H 27873 1 216 . 1 1 13 13 TYR H H 1 . 1 1 14 14 SER HA H 1 213000 . . . . . . 12 TYR H . 13 SER HA 27873 1 217 . 1 1 13 13 TYR H H 1 . 1 1 14 14 SER HB2 H 1 239000 . . . . . . 12 TYR H . 13 SER HB2 27873 1 218 . 1 1 13 13 TYR HA H 1 . 1 1 13 13 TYR HB2 H 1 740000 . . . . . . 12 TYR HA . 12 TYR HB2 27873 1 219 . 1 1 13 13 TYR HA H 1 . 1 1 13 13 TYR HB3 H 1 258000 . . . . . . 12 TYR HA . 12 TYR HB3 27873 1 220 . 1 1 13 13 TYR HB3 H 1 . 1 1 13 13 TYR HA H 1 469000 . . . . . . 12 TYR HB3 . 12 TYR HA 27873 1 221 . 1 1 13 13 TYR HB3 H 1 . 1 1 13 13 TYR HB2 H 1 6060000 . . . . . . 12 TYR HB3 . 12 TYR HB2 27873 1 222 . 1 1 13 13 TYR HD1 H 1 . 1 1 10 10 MET HA H 1 102000 . . . . . . 12 TYR HD* . 9 MET HA 27873 1 223 . 1 1 13 13 TYR HD1 H 1 . 1 1 12 12 GLU HB2 H 1 191000 . . . . . . 12 TYR HD* . 11 GLU HB2 27873 1 224 . 1 1 13 13 TYR HD1 H 1 . 1 1 12 12 GLU HB2 H 1 151000 . . . . . . 12 TYR HD* . 11 GLU HB2 27873 1 225 . 1 1 13 13 TYR HD1 H 1 . 1 1 12 12 GLU HG2 H 1 141000 . . . . . . 12 TYR HD* . 11 GLU HG2 27873 1 226 . 1 1 13 13 TYR HD1 H 1 . 1 1 12 12 GLU HG2 H 1 88700 . . . . . . 12 TYR HD* . 11 GLU HG2 27873 1 227 . 1 1 13 13 TYR HD1 H 1 . 1 1 13 13 TYR HA H 1 1440000 . . . . . . 12 TYR HD* . 12 TYR HA 27873 1 228 . 1 1 13 13 TYR HD1 H 1 . 1 1 13 13 TYR HB2 H 1 2030000 . . . . . . 12 TYR HD* . 12 TYR HB2 27873 1 229 . 1 1 13 13 TYR HD1 H 1 . 1 1 13 13 TYR HB3 H 1 1970000 . . . . . . 12 TYR HD* . 12 TYR HB3 27873 1 230 . 1 1 13 13 TYR HD1 H 1 . 1 1 13 13 TYR HE1 H 1 5470000 . . . . . . 12 TYR HD* . 12 TYR HE* 27873 1 231 . 1 1 13 13 TYR HD1 H 1 . 1 1 14 14 SER HA H 1 153000 . . . . . . 12 TYR HD* . 13 SER HA 27873 1 232 . 1 1 13 13 TYR HD1 H 1 . 1 1 14 14 SER HB2 H 1 154000 . . . . . . 12 TYR HD* . 13 SER HB2 27873 1 233 . 1 1 13 13 TYR HE1 H 1 . 1 1 11 11 ASN HB2 H 1 106000 . . . . . . 12 TYR HE* . 10 ASN HB2 27873 1 234 . 1 1 13 13 TYR HE1 H 1 . 1 1 12 12 GLU HB2 H 1 115000 . . . . . . 12 TYR HE* . 11 GLU HB2 27873 1 235 . 1 1 13 13 TYR HE1 H 1 . 1 1 12 12 GLU HB3 H 1 82400 . . . . . . 12 TYR HE* . 11 GLU HB3 27873 1 236 . 1 1 13 13 TYR HE1 H 1 . 1 1 12 12 GLU HG2 H 1 87100 . . . . . . 12 TYR HE* . 11 GLU HG2 27873 1 237 . 1 1 13 13 TYR HE1 H 1 . 1 1 12 12 GLU HG3 H 1 115000 . . . . . . 12 TYR HE* . 11 GLU HG3 27873 1 238 . 1 1 13 13 TYR HE1 H 1 . 1 1 13 13 TYR HA H 1 196000 . . . . . . 12 TYR HE* . 12 TYR HA 27873 1 239 . 1 1 13 13 TYR HE1 H 1 . 1 1 13 13 TYR HB2 H 1 174000 . . . . . . 12 TYR HE* . 12 TYR HB2 27873 1 240 . 1 1 13 13 TYR HE1 H 1 . 1 1 13 13 TYR HB3 H 1 133000 . . . . . . 12 TYR HE* . 12 TYR HB3 27873 1 241 . 1 1 13 13 TYR HE1 H 1 . 1 1 14 14 SER HB3 H 1 107000 . . . . . . 12 TYR HE* . 13 SER HB3 27873 1 242 . 1 1 14 14 SER H H 1 . 1 1 11 11 ASN HB2 H 1 58400 . . . . . . 13 SER H . 10 ASN HB2 27873 1 243 . 1 1 14 14 SER H H 1 . 1 1 13 13 TYR HA H 1 1220000 . . . . . . 13 SER H . 12 TYR HA 27873 1 244 . 1 1 14 14 SER H H 1 . 1 1 13 13 TYR HB2 H 1 312000 . . . . . . 13 SER H . 12 TYR HB2 27873 1 245 . 1 1 14 14 SER H H 1 . 1 1 13 13 TYR HB3 H 1 318000 . . . . . . 13 SER H . 12 TYR HB3 27873 1 246 . 1 1 14 14 SER H H 1 . 1 1 13 13 TYR HD1 H 1 168000 . . . . . . 13 SER H . 12 TYR HD* 27873 1 247 . 1 1 14 14 SER H H 1 . 1 1 14 14 SER HA H 1 719000 . . . . . . 13 SER H . 13 SER HA 27873 1 248 . 1 1 14 14 SER H H 1 . 1 1 14 14 SER HB2 H 1 977000 . . . . . . 13 SER H . 13 SER HB2 27873 1 249 . 1 1 14 14 SER H H 1 . 1 1 14 14 SER HB3 H 1 977000 . . . . . . 13 SER H . 13 SER HB3 27873 1 250 . 1 1 14 14 SER HA H 1 . 1 1 13 13 TYR HA H 1 199000 . . . . . . 13 SER HA . 12 TYR HA 27873 1 251 . 1 1 14 14 SER HA H 1 . 1 1 13 13 TYR HB2 H 1 87700 . . . . . . 13 SER HA . 12 TYR HB2 27873 1 252 . 1 1 14 14 SER HA H 1 . 1 1 14 14 SER HB2 H 1 3970000 . . . . . . 13 SER HA . 13 SER HB2 27873 1 253 . 1 1 14 14 SER HA H 1 . 1 1 14 14 SER HB3 H 1 3070000 . . . . . . 13 SER HA . 13 SER HB3 27873 1 254 . 1 1 14 14 SER HA H 1 . 1 1 15 15 GLY HA3 H 1 147000 . . . . . . 13 SER HA . 14 GLY HA3 27873 1 255 . 1 1 14 14 SER HB2 H 1 . 1 1 11 11 ASN HB3 H 1 108000 . . . . . . 13 SER HB* . 10 ASN HB3 27873 1 256 . 1 1 14 14 SER HB2 H 1 . 1 1 13 13 TYR HA H 1 198000 . . . . . . 13 SER HB* . 12 TYR HA 27873 1 257 . 1 1 14 14 SER HB2 H 1 . 1 1 13 13 TYR HB2 H 1 89700 . . . . . . 13 SER HB* . 12 TYR HB2 27873 1 258 . 1 1 14 14 SER HB2 H 1 . 1 1 11 11 ASN HB2 H 1 152000 . . . . . . 13 SER HB2 . 10 ASN HB2 27873 1 259 . 1 1 15 15 GLY H H 1 . 1 1 13 13 TYR HA H 1 179000 . . . . . . 14 GLY H . 12 TYR HA 27873 1 260 . 1 1 15 15 GLY H H 1 . 1 1 13 13 TYR HD1 H 1 97700 . . . . . . 14 GLY H . 12 TYR HD* 27873 1 261 . 1 1 15 15 GLY H H 1 . 1 1 14 14 SER H H 1 559000 . . . . . . 14 GLY H . 13 SER H 27873 1 262 . 1 1 15 15 GLY H H 1 . 1 1 14 14 SER HA H 1 1650000 . . . . . . 14 GLY H . 13 SER HA 27873 1 263 . 1 1 15 15 GLY H H 1 . 1 1 15 15 GLY HA2 H 1 1900000 . . . . . . 14 GLY H . 14 GLY HA2 27873 1 264 . 1 1 15 15 GLY H H 1 . 1 1 15 15 GLY HA3 H 1 1180000 . . . . . . 14 GLY H . 14 GLY HA3 27873 1 265 . 1 1 15 15 GLY H H 1 . 1 1 16 16 TRP H H 1 932000 . . . . . . 14 GLY H . 15 TRP H 27873 1 266 . 1 1 15 15 GLY HA3 H 1 . 1 1 15 15 GLY HA2 H 1 9520000 . . . . . . 14 GLY HA3 . 14 GLY HA2 27873 1 267 . 1 1 16 16 TRP H H 1 . 1 1 9 9 DTR HA H 1 130000 . . . . . . 15 TRP H . 8 DTR HA 27873 1 268 . 1 1 16 16 TRP H H 1 . 1 1 13 13 TYR HB3 H 1 83500 . . . . . . 15 TRP H . 12 TYR HB3 27873 1 269 . 1 1 16 16 TRP H H 1 . 1 1 14 14 SER HA H 1 189000 . . . . . . 15 TRP H . 13 SER HA 27873 1 270 . 1 1 16 16 TRP H H 1 . 1 1 15 15 GLY HA2 H 1 1190000 . . . . . . 15 TRP H . 14 GLY HA2 27873 1 271 . 1 1 16 16 TRP H H 1 . 1 1 15 15 GLY HA3 H 1 1130000 . . . . . . 15 TRP H . 14 GLY HA3 27873 1 272 . 1 1 16 16 TRP H H 1 . 1 1 16 16 TRP HA H 1 1380000 . . . . . . 15 TRP H . 15 TRP HA 27873 1 273 . 1 1 16 16 TRP H H 1 . 1 1 16 16 TRP HB2 H 1 1530000 . . . . . . 15 TRP H . 15 TRP HB2 27873 1 274 . 1 1 16 16 TRP H H 1 . 1 1 16 16 TRP HB3 H 1 1290000 . . . . . . 15 TRP H . 15 TRP HB3 27873 1 275 . 1 1 16 16 TRP H H 1 . 1 1 16 16 TRP HD1 H 1 454000 . . . . . . 15 TRP H . 15 TRP HD1 27873 1 276 . 1 1 16 16 TRP H H 1 . 1 1 16 16 TRP HE3 H 1 190000 . . . . . . 15 TRP H . 15 TRP HE3 27873 1 277 . 1 1 16 16 TRP H H 1 . 1 1 17 17 DCY HB2 H 1 97000 . . . . . . 15 TRP H . 16 DCY HB2 27873 1 278 . 1 1 16 16 TRP HB2 H 1 . 1 1 16 16 TRP HA H 1 1570000 . . . . . . 15 TRP HB* . 15 TRP HA 27873 1 279 . 1 1 16 16 TRP HB2 H 1 . 1 1 15 15 GLY HA2 H 1 86500 . . . . . . 15 TRP HB2 . 14 GLY HA2 27873 1 280 . 1 1 16 16 TRP HB2 H 1 . 1 1 16 16 TRP HA H 1 1330000 . . . . . . 15 TRP HB2 . 15 TRP HA 27873 1 281 . 1 1 16 16 TRP HB2 H 1 . 1 1 17 17 DCY HA H 1 153000 . . . . . . 15 TRP HB2 . 16 DCY HA 27873 1 282 . 1 1 16 16 TRP HB2 H 1 . 1 1 17 17 DCY HB2 H 1 102000 . . . . . . 15 TRP HB2 . 16 DCY HB2 27873 1 283 . 1 1 16 16 TRP HB2 H 1 . 1 1 17 17 DCY HB3 H 1 159000 . . . . . . 15 TRP HB2 . 16 DCY HB3 27873 1 284 . 1 1 16 16 TRP HB3 H 1 . 1 1 16 16 TRP HB2 H 1 15700000 . . . . . . 15 TRP HB3 . 15 TRP HB2 27873 1 285 . 1 1 16 16 TRP HB3 H 1 . 1 1 17 17 DCY HB2 H 1 177000 . . . . . . 15 TRP HB3 . 16 DCY HB2 27873 1 286 . 1 1 16 16 TRP HB3 H 1 . 1 1 17 17 DCY HB3 H 1 196000 . . . . . . 15 TRP HB3 . 16 DCY HB3 27873 1 287 . 1 1 16 16 TRP HD1 H 1 . 1 1 16 16 TRP HA H 1 1030000 . . . . . . 15 TRP HD1 . 15 TRP HA 27873 1 288 . 1 1 16 16 TRP HD1 H 1 . 1 1 16 16 TRP HB2 H 1 1290000 . . . . . . 15 TRP HD1 . 15 TRP HB2 27873 1 289 . 1 1 16 16 TRP HD1 H 1 . 1 1 16 16 TRP HB3 H 1 4110000 . . . . . . 15 TRP HD1 . 15 TRP HB3 27873 1 290 . 1 1 16 16 TRP HD1 H 1 . 1 1 17 17 DCY HB2 H 1 335000 . . . . . . 15 TRP HD1 . 16 DCY HB2 27873 1 291 . 1 1 16 16 TRP HD1 H 1 . 1 1 17 17 DCY HB3 H 1 176000 . . . . . . 15 TRP HD1 . 16 DCY HB3 27873 1 292 . 1 1 16 16 TRP HE3 H 1 . 1 1 14 14 SER HB2 H 1 143000 . . . . . . 15 TRP HE3 . 13 SER HB* 27873 1 293 . 1 1 16 16 TRP HE3 H 1 . 1 1 16 16 TRP HA H 1 883000 . . . . . . 15 TRP HE3 . 15 TRP HA 27873 1 294 . 1 1 16 16 TRP HE3 H 1 . 1 1 16 16 TRP HB2 H 1 825000 . . . . . . 15 TRP HE3 . 15 TRP HB2 27873 1 295 . 1 1 16 16 TRP HE3 H 1 . 1 1 16 16 TRP HB3 H 1 2230000 . . . . . . 15 TRP HE3 . 15 TRP HB3 27873 1 296 . 1 1 16 16 TRP HE3 H 1 . 1 1 16 16 TRP HZ3 H 1 3420000 . . . . . . 15 TRP HE3 . 15 TRP HZ3 27873 1 297 . 1 1 16 16 TRP HE3 H 1 . 1 1 17 17 DCY HB2 H 1 218000 . . . . . . 15 TRP HE3 . 16 DCY HB2 27873 1 298 . 1 1 16 16 TRP HE3 H 1 . 1 1 17 17 DCY HB3 H 1 98000 . . . . . . 15 TRP HE3 . 16 DCY HB3 27873 1 299 . 1 1 16 16 TRP HE3 H 1 . 1 1 20 20 LEU HD21 H 1 117000 . . . . . . 15 TRP HE3 . 19 LEU HD3* 27873 1 300 . 1 1 16 16 TRP HH2 H 1 . 1 1 16 16 TRP HZ3 H 1 8020000 . . . . . . 15 TRP HH2 . 15 TRP HZ3 27873 1 301 . 1 1 17 17 DCY H H 1 . 1 1 15 15 GLY HA3 H 1 107000 . . . . . . 16 DCY H . 14 GLY HA3 27873 1 302 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP H H 1 1730000 . . . . . . 16 DCY H . 15 TRP H 27873 1 303 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP HA H 1 1780000 . . . . . . 16 DCY H . 15 TRP HA 27873 1 304 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP HB2 H 1 452000 . . . . . . 16 DCY H . 15 TRP HB2 27873 1 305 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP HB3 H 1 636000 . . . . . . 16 DCY H . 15 TRP HB3 27873 1 306 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP HD1 H 1 200000 . . . . . . 16 DCY H . 15 TRP HD1 27873 1 307 . 1 1 17 17 DCY H H 1 . 1 1 16 16 TRP HE3 H 1 177000 . . . . . . 16 DCY H . 15 TRP HE3 27873 1 308 . 1 1 17 17 DCY H H 1 . 1 1 17 17 DCY HA H 1 2170000 . . . . . . 16 DCY H . 16 DCY HA 27873 1 309 . 1 1 17 17 DCY H H 1 . 1 1 17 17 DCY HB2 H 1 1120000 . . . . . . 16 DCY H . 16 DCY HB2 27873 1 310 . 1 1 17 17 DCY H H 1 . 1 1 17 17 DCY HB3 H 1 1290000 . . . . . . 16 DCY H . 16 DCY HB3 27873 1 311 . 1 1 17 17 DCY H H 1 . 1 1 18 18 MET HB2 H 1 144000 . . . . . . 16 DCY H . 17 MET HB2 27873 1 312 . 1 1 17 17 DCY H H 1 . 1 1 18 18 MET HB3 H 1 256000 . . . . . . 16 DCY H . 17 MET HB3 27873 1 313 . 1 1 17 17 DCY HA H 1 . 1 1 17 17 DCY HB2 H 1 504000 . . . . . . 16 DCY HA . 16 DCY HB2 27873 1 314 . 1 1 17 17 DCY HA H 1 . 1 1 17 17 DCY HB3 H 1 682000 . . . . . . 16 DCY HA . 16 DCY HB3 27873 1 315 . 1 1 17 17 DCY HB2 H 1 . 1 1 18 18 MET HB2 H 1 118000 . . . . . . 16 DCY HB2 . 17 MET HB2 27873 1 316 . 1 1 17 17 DCY HB2 H 1 . 1 1 18 18 MET HB3 H 1 116000 . . . . . . 16 DCY HB2 . 17 MET HB3 27873 1 317 . 1 1 17 17 DCY HB2 H 1 . 1 1 20 20 LEU HD21 H 1 142000 . . . . . . 16 DCY HB2 . 19 LEU HD3* 27873 1 318 . 1 1 17 17 DCY HB3 H 1 . 1 1 20 20 LEU HD21 H 1 143000 . . . . . . 16 DCY HB3 . 19 LEU HD3* 27873 1 319 . 1 1 18 18 MET H H 1 . 1 1 16 16 TRP HA H 1 104000 . . . . . . 17 MET H . 15 TRP HA 27873 1 320 . 1 1 18 18 MET H H 1 . 1 1 17 17 DCY H H 1 573000 . . . . . . 17 MET H . 16 DCY H 27873 1 321 . 1 1 18 18 MET H H 1 . 1 1 17 17 DCY HA H 1 2010000 . . . . . . 17 MET H . 16 DCY HA 27873 1 322 . 1 1 18 18 MET H H 1 . 1 1 17 17 DCY HB2 H 1 262000 . . . . . . 17 MET H . 16 DCY HB2 27873 1 323 . 1 1 18 18 MET H H 1 . 1 1 17 17 DCY HB3 H 1 260000 . . . . . . 17 MET H . 16 DCY HB3 27873 1 324 . 1 1 18 18 MET H H 1 . 1 1 18 18 MET HA H 1 940000 . . . . . . 17 MET H . 17 MET HA 27873 1 325 . 1 1 18 18 MET H H 1 . 1 1 18 18 MET HB2 H 1 1120000 . . . . . . 17 MET H . 17 MET HB2 27873 1 326 . 1 1 18 18 MET H H 1 . 1 1 18 18 MET HB3 H 1 736000 . . . . . . 17 MET H . 17 MET HB3 27873 1 327 . 1 1 18 18 MET H H 1 . 1 1 18 18 MET HG2 H 1 437000 . . . . . . 17 MET H . 17 MET HG2 27873 1 328 . 1 1 18 18 MET H H 1 . 1 1 18 18 MET HG3 H 1 315000 . . . . . . 17 MET H . 17 MET HG3 27873 1 329 . 1 1 18 18 MET H H 1 . 1 1 19 19 DSG HA H 1 117000 . . . . . . 17 MET H . 18 DSG HA 27873 1 330 . 1 1 18 18 MET HA H 1 . 1 1 17 17 DCY HA H 1 151000 . . . . . . 17 MET HA . 16 DCY HA 27873 1 331 . 1 1 18 18 MET HA H 1 . 1 1 18 18 MET HB2 H 1 734000 . . . . . . 17 MET HA . 17 MET HB2 27873 1 332 . 1 1 18 18 MET HA H 1 . 1 1 18 18 MET HB3 H 1 1480000 . . . . . . 17 MET HA . 17 MET HB3 27873 1 333 . 1 1 18 18 MET HA H 1 . 1 1 18 18 MET HG2 H 1 628000 . . . . . . 17 MET HA . 17 MET HG2 27873 1 334 . 1 1 18 18 MET HA H 1 . 1 1 18 18 MET HG3 H 1 238000 . . . . . . 17 MET HA . 17 MET HG3 27873 1 335 . 1 1 18 18 MET HA H 1 . 1 1 19 19 DSG HA H 1 117000 . . . . . . 17 MET HA . 18 DSG HA 27873 1 336 . 1 1 18 18 MET HG3 H 1 . 1 1 18 18 MET HG2 H 1 18300000 . . . . . . 17 MET HG3 . 17 MET HG2 27873 1 337 . 1 1 19 19 DSG H H 1 . 1 1 16 16 TRP HA H 1 159000 . . . . . . 18 DSG H . 15 TRP HA 27873 1 338 . 1 1 19 19 DSG H H 1 . 1 1 17 17 DCY HA H 1 207000 . . . . . . 18 DSG H . 16 DCY HA 27873 1 339 . 1 1 19 19 DSG H H 1 . 1 1 18 18 MET HA H 1 3140000 . . . . . . 18 DSG H . 17 MET HA 27873 1 340 . 1 1 19 19 DSG H H 1 . 1 1 18 18 MET HB2 H 1 468000 . . . . . . 18 DSG H . 17 MET HB2 27873 1 341 . 1 1 19 19 DSG H H 1 . 1 1 18 18 MET HB3 H 1 582000 . . . . . . 18 DSG H . 17 MET HB3 27873 1 342 . 1 1 19 19 DSG H H 1 . 1 1 18 18 MET HG2 H 1 130000 . . . . . . 18 DSG H . 17 MET HG2 27873 1 343 . 1 1 19 19 DSG H H 1 . 1 1 18 18 MET HG3 H 1 149000 . . . . . . 18 DSG H . 17 MET HG3 27873 1 344 . 1 1 19 19 DSG H H 1 . 1 1 19 19 DSG HA H 1 1580000 . . . . . . 18 DSG H . 18 DSG HA 27873 1 345 . 1 1 19 19 DSG H H 1 . 1 1 19 19 DSG HB2 H 1 1170000 . . . . . . 18 DSG H . 18 DSG HB2 27873 1 346 . 1 1 19 19 DSG H H 1 . 1 1 19 19 DSG HB2 H 1 877000 . . . . . . 18 DSG H . 18 DSG HB2 27873 1 347 . 1 1 19 19 DSG H H 1 . 1 1 19 19 DSG HD22 H 1 81700 . . . . . . 18 DSG H . 18 DSG HD22 27873 1 348 . 1 1 19 19 DSG H H 1 . 1 1 19 19 DSG HD23 H 1 146000 . . . . . . 18 DSG H . 18 DSG HD23 27873 1 349 . 1 1 19 19 DSG H H 1 . 1 1 20 20 LEU H H 1 1170000 . . . . . . 18 DSG H . 19 LEU H 27873 1 350 . 1 1 19 19 DSG H H 1 . 1 1 20 20 LEU HA H 1 123000 . . . . . . 18 DSG H . 19 LEU HA 27873 1 351 . 1 1 19 19 DSG HA H 1 . 1 1 19 19 DSG HB2 H 1 316000 . . . . . . 18 DSG HA . 18 DSG HB2 27873 1 352 . 1 1 19 19 DSG HA H 1 . 1 1 19 19 DSG HB3 H 1 267000 . . . . . . 18 DSG HA . 18 DSG HB3 27873 1 353 . 1 1 19 19 DSG HB2 H 1 . 1 1 19 19 DSG HA H 1 576000 . . . . . . 18 DSG HB2 . 18 DSG HA 27873 1 354 . 1 1 19 19 DSG HB3 H 1 . 1 1 18 18 MET HB2 H 1 102000 . . . . . . 18 DSG HB3 . 17 MET HB2 27873 1 355 . 1 1 19 19 DSG HB3 H 1 . 1 1 18 18 MET HB3 H 1 133000 . . . . . . 18 DSG HB3 . 17 MET HB3 27873 1 356 . 1 1 19 19 DSG HB3 H 1 . 1 1 19 19 DSG HA H 1 2170000 . . . . . . 18 DSG HB3 . 18 DSG HA 27873 1 357 . 1 1 19 19 DSG HB3 H 1 . 1 1 19 19 DSG HB2 H 1 22900000 . . . . . . 18 DSG HB3 . 18 DSG HB2 27873 1 358 . 1 1 19 19 DSG HB3 H 1 . 1 1 20 20 LEU HD21 H 1 267000 . . . . . . 18 DSG HB3 . 19 LEU HD2* 27873 1 359 . 1 1 19 19 DSG HD21 H 1 . 1 1 18 18 MET HB3 H 1 88900 . . . . . . 18 DSG HD22 . 17 MET HB3 27873 1 360 . 1 1 19 19 DSG HD21 H 1 . 1 1 19 19 DSG HB2 H 1 387000 . . . . . . 18 DSG HD22 . 18 DSG HB2 27873 1 361 . 1 1 19 19 DSG HD21 H 1 . 1 1 19 19 DSG HB3 H 1 375000 . . . . . . 18 DSG HD22 . 18 DSG HB3 27873 1 362 . 1 1 19 19 DSG HD21 H 1 . 1 1 21 21 DLY HA H 1 92100 . . . . . . 18 DSG HD22 . 20 DLY HA 27873 1 363 . 1 1 19 19 DSG HD22 H 1 . 1 1 19 19 DSG HA H 1 144000 . . . . . . 18 DSG HD23 . 18 DSG HA 27873 1 364 . 1 1 19 19 DSG HD22 H 1 . 1 1 19 19 DSG HB2 H 1 995000 . . . . . . 18 DSG HD23 . 18 DSG HB2 27873 1 365 . 1 1 19 19 DSG HD22 H 1 . 1 1 19 19 DSG HB3 H 1 853000 . . . . . . 18 DSG HD23 . 18 DSG HB3 27873 1 366 . 1 1 19 19 DSG HD22 H 1 . 1 1 19 19 DSG HD21 H 1 32700000 . . . . . . 18 DSG HD23 . 18 DSG HD22 27873 1 367 . 1 1 19 19 DSG HD22 H 1 . 1 1 20 20 LEU HB2 H 1 80500 . . . . . . 18 DSG HD23 . 19 LEU HB2 27873 1 368 . 1 1 19 19 DSG HD22 H 1 . 1 1 20 20 LEU HB3 H 1 93900 . . . . . . 18 DSG HD23 . 19 LEU HB3 27873 1 369 . 1 1 19 19 DSG HD22 H 1 . 1 1 20 20 LEU HD21 H 1 84100 . . . . . . 18 DSG HD23 . 19 LEU HD3* 27873 1 370 . 1 1 19 19 DSG HD22 H 1 . 1 1 21 21 DLY HD2 H 1 112000 . . . . . . 18 DSG HD23 . 20 DLY HD* 27873 1 371 . 1 1 20 20 LEU H H 1 . 1 1 18 18 MET HA H 1 216000 . . . . . . 19 LEU H . 17 MET HA 27873 1 372 . 1 1 20 20 LEU H H 1 . 1 1 19 19 DSG HA H 1 2030000 . . . . . . 19 LEU H . 18 DSG HA 27873 1 373 . 1 1 20 20 LEU H H 1 . 1 1 19 19 DSG HB2 H 1 377000 . . . . . . 19 LEU H . 18 DSG HB2 27873 1 374 . 1 1 20 20 LEU H H 1 . 1 1 19 19 DSG HB3 H 1 498000 . . . . . . 19 LEU H . 18 DSG HB3 27873 1 375 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HA H 1 1260000 . . . . . . 19 LEU H . 19 LEU HA 27873 1 376 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HB2 H 1 859000 . . . . . . 19 LEU H . 19 LEU HB2 27873 1 377 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HB3 H 1 1700000 . . . . . . 19 LEU H . 19 LEU HB3 27873 1 378 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HD11 H 1 302000 . . . . . . 19 LEU H . 19 LEU HD2* 27873 1 379 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HD21 H 1 348000 . . . . . . 19 LEU H . 19 LEU HD3* 27873 1 380 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU HG H 1 1020000 . . . . . . 19 LEU H . 19 LEU HG 27873 1 381 . 1 1 20 20 LEU H H 1 . 1 1 21 21 DLY HA H 1 92400 . . . . . . 19 LEU H . 20 DLY HA 27873 1 382 . 1 1 20 20 LEU HA H 1 . 1 1 19 19 DSG HA H 1 101000 . . . . . . 19 LEU HA . 18 DSG HA 27873 1 383 . 1 1 20 20 LEU HA H 1 . 1 1 20 20 LEU HB2 H 1 1100000 . . . . . . 19 LEU HA . 19 LEU HB2 27873 1 384 . 1 1 20 20 LEU HA H 1 . 1 1 20 20 LEU HB3 H 1 607000 . . . . . . 19 LEU HA . 19 LEU HB3 27873 1 385 . 1 1 20 20 LEU HA H 1 . 1 1 20 20 LEU HD11 H 1 1960000 . . . . . . 19 LEU HA . 19 LEU HD2* 27873 1 386 . 1 1 20 20 LEU HA H 1 . 1 1 20 20 LEU HD21 H 1 539000 . . . . . . 19 LEU HA . 19 LEU HD3* 27873 1 387 . 1 1 20 20 LEU HA H 1 . 1 1 20 20 LEU HG H 1 590000 . . . . . . 19 LEU HA . 19 LEU HG 27873 1 388 . 1 1 20 20 LEU HD3 H 1 . 1 1 21 21 DLY HG2 H 1 917000 . . . . . . 19 LEU HD3 . 20 DLY HG2 27873 1 389 . 1 1 21 21 DLY H H 1 . 1 1 19 19 DSG HA H 1 167000 . . . . . . 20 DLY H . 18 DSG HA 27873 1 390 . 1 1 21 21 DLY H H 1 . 1 1 20 20 LEU H H 1 1510000 . . . . . . 20 DLY H . 19 LEU H 27873 1 391 . 1 1 21 21 DLY H H 1 . 1 1 20 20 LEU HA H 1 2510000 . . . . . . 20 DLY H . 19 LEU HA 27873 1 392 . 1 1 21 21 DLY H H 1 . 1 1 20 20 LEU HB3 H 1 2400000 . . . . . . 20 DLY H . 19 LEU HB3 27873 1 393 . 1 1 21 21 DLY H H 1 . 1 1 20 20 LEU HD11 H 1 201000 . . . . . . 20 DLY H . 19 LEU HD2* 27873 1 394 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HA H 1 1280000 . . . . . . 20 DLY H . 20 DLY HA 27873 1 395 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HB2 H 1 864000 . . . . . . 20 DLY H . 20 DLY HB2 27873 1 396 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HB3 H 1 943000 . . . . . . 20 DLY H . 20 DLY HB3 27873 1 397 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HA H 1 1460000 . . . . . . 20 DLY H . 20 DLY HA 27873 1 398 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HD3 H 1 1560000 . . . . . . 20 DLY H . 20 DLY HD3 27873 1 399 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HG2 H 1 361000 . . . . . . 20 DLY H . 20 DLY HG2 27873 1 400 . 1 1 21 21 DLY H H 1 . 1 1 21 21 DLY HG3 H 1 440000 . . . . . . 20 DLY H . 20 DLY HG3 27873 1 401 . 1 1 21 21 DLY H H 1 . 1 1 23 23 GLY HA2 H 1 130000 . . . . . . 20 DLY H . 22 GLY HA2 27873 1 402 . 1 1 21 21 DLY HA H 1 . 1 1 7 7 DLE HD11 H 1 96300 . . . . . . 20 DLY HA . 6 DLE HD2* 27873 1 403 . 1 1 21 21 DLY HA H 1 . 1 1 21 21 DLY HB2 H 1 853000 . . . . . . 20 DLY HA . 20 DLY HB2 27873 1 404 . 1 1 21 21 DLY HA H 1 . 1 1 21 21 DLY HB3 H 1 1180000 . . . . . . 20 DLY HA . 20 DLY HB3 27873 1 405 . 1 1 21 21 DLY HA H 1 . 1 1 21 21 DLY HG2 H 1 555000 . . . . . . 20 DLY HA . 20 DLY HG2 27873 1 406 . 1 1 21 21 DLY HA H 1 . 1 1 21 21 DLY HG3 H 1 394000 . . . . . . 20 DLY HA . 20 DLY HG3 27873 1 407 . 1 1 21 21 DLY HA H 1 . 1 1 22 22 MET HA H 1 135000 . . . . . . 20 DLY HA . 21 MET HA 27873 1 408 . 1 1 21 21 DLY HD3 H 1 . 1 1 21 21 DLY HG2 H 1 930000 . . . . . . 20 DLY HD3 . 20 DLY HG2 27873 1 409 . 1 1 21 21 DLY HD3 H 1 . 1 1 21 21 DLY HG2 H 1 464000 . . . . . . 20 DLY HD3 . 20 DLY HG2 27873 1 410 . 1 1 21 21 DLY HD3 H 1 . 1 1 21 21 DLY HG3 H 1 737000 . . . . . . 20 DLY HD3 . 20 DLY HG3 27873 1 411 . 1 1 21 21 DLY HD3 H 1 . 1 1 21 21 DLY HG3 H 1 999000 . . . . . . 20 DLY HD3 . 20 DLY HG3 27873 1 412 . 1 1 21 21 DLY HE2 H 1 . 1 1 21 21 DLY HG2 H 1 123000 . . . . . . 20 DLY HE* . 20 DLY HG2 27873 1 413 . 1 1 21 21 DLY HE3 H 1 . 1 1 20 20 LEU HG H 1 96000 . . . . . . 20 DLY HE3 . 19 LEU HG 27873 1 414 . 1 1 22 22 MET H H 1 . 1 1 20 20 LEU HA H 1 207000 . . . . . . 21 MET H . 19 LEU HA 27873 1 415 . 1 1 22 22 MET H H 1 . 1 1 20 20 LEU HD21 H 1 86300 . . . . . . 21 MET H . 19 LEU HD3* 27873 1 416 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY H H 1 2270000 . . . . . . 21 MET H . 20 DLY H 27873 1 417 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HA H 1 2840000 . . . . . . 21 MET H . 20 DLY HA 27873 1 418 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HB2 H 1 1080000 . . . . . . 21 MET H . 20 DLY HB2 27873 1 419 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HB2 H 1 977000 . . . . . . 21 MET H . 20 DLY HB2 27873 1 420 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HA H 1 346000 . . . . . . 21 MET H . 20 DLY HA 27873 1 421 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HD3 H 1 359000 . . . . . . 21 MET H . 20 DLY HD3 27873 1 422 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HG2 H 1 110000 . . . . . . 21 MET H . 20 DLY HG2 27873 1 423 . 1 1 22 22 MET H H 1 . 1 1 21 21 DLY HG3 H 1 110000 . . . . . . 21 MET H . 20 DLY HG3 27873 1 424 . 1 1 22 22 MET H H 1 . 1 1 22 22 MET HA H 1 1050000 . . . . . . 21 MET H . 21 MET HA 27873 1 425 . 1 1 22 22 MET H H 1 . 1 1 22 22 MET HB2 H 1 1430000 . . . . . . 21 MET H . 21 MET HB2 27873 1 426 . 1 1 22 22 MET H H 1 . 1 1 22 22 MET HB3 H 1 554000 . . . . . . 21 MET H . 21 MET HB3 27873 1 427 . 1 1 22 22 MET H H 1 . 1 1 22 22 MET HG2 H 1 521000 . . . . . . 21 MET H . 21 MET HG2 27873 1 428 . 1 1 22 22 MET H H 1 . 1 1 22 22 MET HG3 H 1 308000 . . . . . . 21 MET H . 21 MET HG3 27873 1 429 . 1 1 22 22 MET H H 1 . 1 1 23 23 GLY HA2 H 1 403000 . . . . . . 21 MET H . 22 GLY HA2 27873 1 430 . 1 1 22 22 MET HA H 1 . 1 1 22 22 MET HB2 H 1 542000 . . . . . . 21 MET HA . 21 MET HB2 27873 1 431 . 1 1 22 22 MET HA H 1 . 1 1 22 22 MET HB3 H 1 329000 . . . . . . 21 MET HA . 21 MET HB3 27873 1 432 . 1 1 22 22 MET HA H 1 . 1 1 22 22 MET HG2 H 1 250000 . . . . . . 21 MET HA . 21 MET HG2 27873 1 433 . 1 1 22 22 MET HA H 1 . 1 1 22 22 MET HG3 H 1 151000 . . . . . . 21 MET HA . 21 MET HG3 27873 1 434 . 1 1 22 22 MET HA H 1 . 1 1 23 23 GLY HA2 H 1 135000 . . . . . . 21 MET HA . 22 GLY HA2 27873 1 435 . 1 1 22 22 MET HG3 H 1 . 1 1 22 22 MET HG2 H 1 14900000 . . . . . . 21 MET HG3 . 21 MET HG2 27873 1 436 . 1 1 23 23 GLY H H 1 . 1 1 22 22 MET HA H 1 1570000 . . . . . . 22 GLY H . 21 MET HA 27873 1 437 . 1 1 23 23 GLY H H 1 . 1 1 22 22 MET HB2 H 1 394000 . . . . . . 22 GLY H . 21 MET HB2 27873 1 438 . 1 1 23 23 GLY H H 1 . 1 1 22 22 MET HB3 H 1 363000 . . . . . . 22 GLY H . 21 MET HB3 27873 1 439 . 1 1 23 23 GLY H H 1 . 1 1 23 23 GLY HA2 H 1 3000000 . . . . . . 22 GLY H . 22 GLY HA2 27873 1 440 . 1 1 23 23 GLY H H 1 . 1 1 23 23 GLY HA3 H 1 3430000 . . . . . . 22 GLY H . 22 GLY HA3 27873 1 441 . 1 1 23 23 GLY H H 1 . 1 1 24 24 ARG H H 1 794000 . . . . . . 22 GLY H . 23 ARG H 27873 1 442 . 1 1 23 23 GLY HA2 H 1 . 1 1 24 24 ARG HA H 1 193000 . . . . . . 22 GLY HA2 . 23 ARG HA 27873 1 443 . 1 1 23 23 GLY HA3 H 1 . 1 1 22 22 MET HA H 1 173000 . . . . . . 22 GLY HA3 . 21 MET HA 27873 1 444 . 1 1 24 24 ARG H H 1 . 1 1 22 22 MET HA H 1 84000 . . . . . . 23 ARG H . 21 MET HA 27873 1 445 . 1 1 24 24 ARG H H 1 . 1 1 23 23 GLY HA2 H 1 2370000 . . . . . . 23 ARG H . 22 GLY HA2 27873 1 446 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HA H 1 1120000 . . . . . . 23 ARG H . 23 ARG HA 27873 1 447 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HB2 H 1 819000 . . . . . . 23 ARG H . 23 ARG HB2 27873 1 448 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HB3 H 1 390000 . . . . . . 23 ARG H . 23 ARG HB3 27873 1 449 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HE H 1 84100 . . . . . . 23 ARG H . 23 ARG HE 27873 1 450 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HG2 H 1 270000 . . . . . . 23 ARG H . 23 ARG HG2 27873 1 451 . 1 1 24 24 ARG H H 1 . 1 1 24 24 ARG HG3 H 1 267000 . . . . . . 23 ARG H . 23 ARG HG3 27873 1 452 . 1 1 24 24 ARG HA H 1 . 1 1 24 24 ARG HB3 H 1 1360000 . . . . . . 23 ARG HA . 23 ARG HB3 27873 1 453 . 1 1 24 24 ARG HD2 H 1 . 1 1 24 24 ARG HB3 H 1 240000 . . . . . . 23 ARG HD* . 23 ARG HB3 27873 1 454 . 1 1 24 24 ARG HD2 H 1 . 1 1 24 24 ARG HG2 H 1 402000 . . . . . . 23 ARG HD* . 23 ARG HG2 27873 1 455 . 1 1 24 24 ARG HE H 1 . 1 1 24 24 ARG HA H 1 164000 . . . . . . 23 ARG HE . 23 ARG HA 27873 1 stop_ save_