data_31200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31200 _Entry.Title ; ETO2 MYND bound to MPPL peptide from GATAD2A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-28 _Entry.Accession_date 2024-08-28 _Entry.Last_release_date 2024-09-12 _Entry.Original_release_date 2024-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Williams D. C. . . 31200 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GENE REGULATION' . 31200 MYND . 31200 NuRD . 31200 'Zn finger complex' . 31200 'polyproline binder' . 31200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 31200 '15N chemical shifts' 70 31200 '1H chemical shifts' 366 31200 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 . . 2024-09-16 . original BMRB . 31200 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9DE2 'BMRB Entry Tracking System' 31200 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31200 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The role of multivalency in the association of the eight twenty-one protein 2 (ETO2) with the nucleosome remodeling and deacetylase (NuRD) complex ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Dan-Dukor G. . . . 31200 1 2 S. Shang S. . . . 31200 1 3 C. Travis C. R. . . 31200 1 4 G. Leighton G. O. . . 31200 1 5 T. Schwochert T. . . . 31200 1 6 P. Agrawal P. . . . 31200 1 7 O. Ajasa O. . . . 31200 1 8 T. Li T. . . . 31200 1 9 M. Waters M. L. . . 31200 1 10 G. Ginder G. D. . . 31200 1 11 D. Williams D. C. . . 31200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31200 _Assembly.ID 1 _Assembly.Name 'GATAD2A-MPPL motif and ETO2 NHR4 domain fusion protein,Protein CBFA2T3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31200 1 2 unit_2 2 $entity_ZN B A no . . . . . . 31200 1 3 unit_3 2 $entity_ZN C A no . . . . . . 31200 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 30 30 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 2 coordination single . 1 . 1 CYS 33 33 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 3 coordination single . 1 . 1 CYS 50 50 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 4 coordination single . 1 . 1 CYS 54 54 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 5 coordination single . 1 . 1 CYS 41 41 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 6 coordination single . 1 . 1 CYS 44 44 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 7 coordination single . 1 . 1 HIS 62 62 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 8 coordination single . 1 . 1 CYS 66 66 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 31200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSASSQVVMPPLVRGAQQKN GRGSDSSESCWNCGRKASET CSGCNAARYCGSFCQHRDWE KHHHVCGQSLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7696.501 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MTG8-related protein 2' common 31200 1 'Myeloid translocation gene on chromosome 16 protein' common 31200 1 'Zinc finger MYND domain-containing protein 4' common 31200 1 hMTG16 common 31200 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 1 527 GLY . 31200 1 2 528 SER . 31200 1 3 529 ALA . 31200 1 4 530 SER . 31200 1 5 531 SER . 31200 1 6 532 GLN . 31200 1 7 533 VAL . 31200 1 8 534 VAL . 31200 1 9 535 MET . 31200 1 10 536 PRO . 31200 1 11 537 PRO . 31200 1 12 538 LEU . 31200 1 13 539 VAL . 31200 1 14 540 ARG . 31200 1 15 541 GLY . 31200 1 16 542 ALA . 31200 1 17 543 GLN . 31200 1 18 544 GLN . 31200 1 19 545 LYS . 31200 1 20 546 ASN . 31200 1 21 547 GLY . 31200 1 22 548 ARG . 31200 1 23 549 GLY . 31200 1 24 550 SER . 31200 1 25 551 ASP . 31200 1 26 552 SER . 31200 1 27 553 SER . 31200 1 28 554 GLU . 31200 1 29 555 SER . 31200 1 30 556 CYS . 31200 1 31 557 TRP . 31200 1 32 558 ASN . 31200 1 33 559 CYS . 31200 1 34 560 GLY . 31200 1 35 561 ARG . 31200 1 36 562 LYS . 31200 1 37 563 ALA . 31200 1 38 564 SER . 31200 1 39 565 GLU . 31200 1 40 566 THR . 31200 1 41 567 CYS . 31200 1 42 568 SER . 31200 1 43 569 GLY . 31200 1 44 570 CYS . 31200 1 45 571 ASN . 31200 1 46 572 ALA . 31200 1 47 573 ALA . 31200 1 48 574 ARG . 31200 1 49 575 TYR . 31200 1 50 576 CYS . 31200 1 51 577 GLY . 31200 1 52 578 SER . 31200 1 53 579 PHE . 31200 1 54 580 CYS . 31200 1 55 581 GLN . 31200 1 56 582 HIS . 31200 1 57 583 ARG . 31200 1 58 584 ASP . 31200 1 59 585 TRP . 31200 1 60 586 GLU . 31200 1 61 587 LYS . 31200 1 62 588 HIS . 31200 1 63 589 HIS . 31200 1 64 590 HIS . 31200 1 65 591 VAL . 31200 1 66 592 CYS . 31200 1 67 593 GLY . 31200 1 68 594 GLN . 31200 1 69 595 SER . 31200 1 70 596 LEU . 31200 1 71 597 GLN . 31200 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 . GLY 1 1 31200 1 . SER 2 2 31200 1 . ALA 3 3 31200 1 . SER 4 4 31200 1 . SER 5 5 31200 1 . GLN 6 6 31200 1 . VAL 7 7 31200 1 . VAL 8 8 31200 1 . MET 9 9 31200 1 . PRO 10 10 31200 1 . PRO 11 11 31200 1 . LEU 12 12 31200 1 . VAL 13 13 31200 1 . ARG 14 14 31200 1 . GLY 15 15 31200 1 . ALA 16 16 31200 1 . GLN 17 17 31200 1 . GLN 18 18 31200 1 . LYS 19 19 31200 1 . ASN 20 20 31200 1 . GLY 21 21 31200 1 . ARG 22 22 31200 1 . GLY 23 23 31200 1 . SER 24 24 31200 1 . ASP 25 25 31200 1 . SER 26 26 31200 1 . SER 27 27 31200 1 . GLU 28 28 31200 1 . SER 29 29 31200 1 . CYS 30 30 31200 1 . TRP 31 31 31200 1 . ASN 32 32 31200 1 . CYS 33 33 31200 1 . GLY 34 34 31200 1 . ARG 35 35 31200 1 . LYS 36 36 31200 1 . ALA 37 37 31200 1 . SER 38 38 31200 1 . GLU 39 39 31200 1 . THR 40 40 31200 1 . CYS 41 41 31200 1 . SER 42 42 31200 1 . GLY 43 43 31200 1 . CYS 44 44 31200 1 . ASN 45 45 31200 1 . ALA 46 46 31200 1 . ALA 47 47 31200 1 . ARG 48 48 31200 1 . TYR 49 49 31200 1 . CYS 50 50 31200 1 . GLY 51 51 31200 1 . SER 52 52 31200 1 . PHE 53 53 31200 1 . CYS 54 54 31200 1 . GLN 55 55 31200 1 . HIS 56 56 31200 1 . ARG 57 57 31200 1 . ASP 58 58 31200 1 . TRP 59 59 31200 1 . GLU 60 60 31200 1 . LYS 61 61 31200 1 . HIS 62 62 31200 1 . HIS 63 63 31200 1 . HIS 64 64 31200 1 . VAL 65 65 31200 1 . CYS 66 66 31200 1 . GLY 67 67 31200 1 . GLN 68 68 31200 1 . SER 69 69 31200 1 . LEU 70 70 31200 1 . GLN 71 71 31200 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 31200 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 31200 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 31200 2 ZN 'Three letter code' 31200 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 31200 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31200 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CBFA2T3, MTG16, MTGR2, ZMYND4' . 31200 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 31200 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31200 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 31200 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 31200 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 31200 ZN [Zn++] SMILES CACTVS 3.341 31200 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 31200 ZN [Zn+2] SMILES ACDLabs 10.04 31200 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 31200 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31200 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 31200 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31200 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31200 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31200 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-100% 13C; U-100% 15N] ETO2-NHR4-MPPLsc, 25 mM BisTris, 100 mM NaCl, 1 mM DTT, 50 uM ZnSO4, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ETO2-NHR4-MPPLsc '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 31200 1 2 BisTris 'natural abundance' . . . . . . 25 . . mM . . . . 31200 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31200 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 31200 1 5 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 31200 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31200 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM [U-100% 13C; U-100% 15N] ETO2-NHR4-MPPLsc, 25 mM BisTris, 100 mM NaCl, 1 mM DTT, 50 uM ZnSO4, 5 % PEG:hexonal (C13:E5 r=0.85), 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 ETO2-NHR4-MPPLsc '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 31200 2 2 BisTris 'natural abundance' . . . . . . 25 . . mM . . . . 31200 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 31200 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 31200 2 5 ZnSO4 'natural abundance' . . 2 $entity_ZN . . 50 . . uM . . . . 31200 2 6 'PEG:hexonal (C13:E5 r=0.85)' 'natural abundance' . . . . . . 5 . . % . . . . 31200 2 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 31200 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 31200 1 pH 6.8 . pH 31200 1 pressure 1 . atm 31200 1 temperature 298 . K 31200 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31200 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 31200 2 pH 6.8 . pH 31200 2 pressure 1 . atm 31200 2 temperature 295 . K 31200 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31200 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31200 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31200 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31200 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31200 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31200 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31200 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 31200 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 850 . . . 31200 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 31200 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 9 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 10 '2D HBCBCGCDHD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 11 '2D HBCBCGCDCEHE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 12 '3D HNCO JNH' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31200 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31200 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31200 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31200 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31200 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 31200 1 2 '3D 1H-13C NOESY aliphatic' . . . 31200 1 3 '3D 1H-13C NOESY aromatic' . . . 31200 1 4 '3D CBCA(CO)NH' . . . 31200 1 5 '3D HNCACB' . . . 31200 1 6 '3D HNCO' . . . 31200 1 7 '3D HBHA(CO)NH' . . . 31200 1 8 '3D 1H-15N NOESY' . . . 31200 1 9 '3D C(CO)NH' . . . 31200 1 10 '2D HBCBCGCDHD' . . . 31200 1 11 '2D HBCBCGCDCEHE' . . . 31200 1 12 '3D HNCO JNH' . . . 31200 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ALA HA H 1 4.39241514 0.003556178928 . 1 . . . . A 529 ALA HA . 31200 1 2 . 1 . 1 3 3 ALA HB1 H 1 1.424142879 0.003824658326 . 1 . . . . A 529 ALA HB1 . 31200 1 3 . 1 . 1 3 3 ALA HB2 H 1 1.424142879 0.003824658326 . 1 . . . . A 529 ALA HB2 . 31200 1 4 . 1 . 1 3 3 ALA HB3 H 1 1.424142879 0.003824658326 . 1 . . . . A 529 ALA HB3 . 31200 1 5 . 1 . 1 3 3 ALA C C 13 178.0126201 0.00664018218 . 1 . . . . A 529 ALA C . 31200 1 6 . 1 . 1 3 3 ALA CA C 13 52.81798221 0.06470742919 . 1 . . . . A 529 ALA CA . 31200 1 7 . 1 . 1 3 3 ALA CB C 13 19.18087746 0.04732674932 . 1 . . . . A 529 ALA CB . 31200 1 8 . 1 . 1 4 4 SER H H 1 8.328112346 0.008185236484 . 1 . . . . A 530 SER H . 31200 1 9 . 1 . 1 4 4 SER HA H 1 4.390748524 0.002111457688 . 1 . . . . A 530 SER HA . 31200 1 10 . 1 . 1 4 4 SER HB2 H 1 3.823800383 0.004746315676 . 2 . . . . A 530 SER HB2 . 31200 1 11 . 1 . 1 4 4 SER HB3 H 1 3.874482234 0.008504038485 . 2 . . . . A 530 SER HB3 . 31200 1 12 . 1 . 1 4 4 SER C C 13 174.7356243 0.005565498525 . 1 . . . . A 530 SER C . 31200 1 13 . 1 . 1 4 4 SER CA C 13 58.57768782 0.05205972012 . 1 . . . . A 530 SER CA . 31200 1 14 . 1 . 1 4 4 SER CB C 13 63.75701936 0.04937614047 . 1 . . . . A 530 SER CB . 31200 1 15 . 1 . 1 4 4 SER N N 15 114.9491805 0.2937089613 . 1 . . . . A 530 SER N . 31200 1 16 . 1 . 1 5 5 SER H H 1 8.264363688 0.01358512402 . 1 . . . . A 531 SER H . 31200 1 17 . 1 . 1 5 5 SER HA H 1 4.441388356 0.0006026096737 . 1 . . . . A 531 SER HA . 31200 1 18 . 1 . 1 5 5 SER HB2 H 1 3.870125692 0.0004601576958 . 2 . . . . A 531 SER HB2 . 31200 1 19 . 1 . 1 5 5 SER C C 13 174.3756673 0.008896073998 . 1 . . . . A 531 SER C . 31200 1 20 . 1 . 1 5 5 SER CA C 13 58.62195199 0.04122018525 . 1 . . . . A 531 SER CA . 31200 1 21 . 1 . 1 5 5 SER CB C 13 63.86708661 0.002274488053 . 1 . . . . A 531 SER CB . 31200 1 22 . 1 . 1 5 5 SER N N 15 117.5255321 0.3105184305 . 1 . . . . A 531 SER N . 31200 1 23 . 1 . 1 6 6 GLN H H 1 8.306022869 0.00891004634 . 1 . . . . A 532 GLN H . 31200 1 24 . 1 . 1 6 6 GLN HA H 1 4.36018508 0.01073860486 . 1 . . . . A 532 GLN HA . 31200 1 25 . 1 . 1 6 6 GLN HB2 H 1 1.967315261 0.008053577521 . 2 . . . . A 532 GLN HB2 . 31200 1 26 . 1 . 1 6 6 GLN HB3 H 1 2.10076215 0.00566011408 . 2 . . . . A 532 GLN HB3 . 31200 1 27 . 1 . 1 6 6 GLN HG2 H 1 2.348514218 0.002783815377 . 2 . . . . A 532 GLN HG2 . 31200 1 28 . 1 . 1 6 6 GLN C C 13 175.6221346 0.01358057609 . 1 . . . . A 532 GLN C . 31200 1 29 . 1 . 1 6 6 GLN CA C 13 55.8460544 0.03577306347 . 1 . . . . A 532 GLN CA . 31200 1 30 . 1 . 1 6 6 GLN CB C 13 29.50591499 0.04669046157 . 1 . . . . A 532 GLN CB . 31200 1 31 . 1 . 1 6 6 GLN CG C 13 33.86670743 0.0222845898 . 1 . . . . A 532 GLN CG . 31200 1 32 . 1 . 1 6 6 GLN N N 15 122.0237085 0.2722728917 . 1 . . . . A 532 GLN N . 31200 1 33 . 1 . 1 7 7 VAL H H 1 8.102245593 0.01166657099 . 1 . . . . A 533 VAL H . 31200 1 34 . 1 . 1 7 7 VAL HA H 1 4.145531409 0.002604145451 . 1 . . . . A 533 VAL HA . 31200 1 35 . 1 . 1 7 7 VAL HB H 1 2.040097678 0.007505269978 . 1 . . . . A 533 VAL HB . 31200 1 36 . 1 . 1 7 7 VAL HG11 H 1 0.9037475172 0.01635960744 . 2 . . . . A 533 VAL HG11 . 31200 1 37 . 1 . 1 7 7 VAL HG12 H 1 0.9037475172 0.01635960744 . 2 . . . . A 533 VAL HG12 . 31200 1 38 . 1 . 1 7 7 VAL HG13 H 1 0.9037475172 0.01635960744 . 2 . . . . A 533 VAL HG13 . 31200 1 39 . 1 . 1 7 7 VAL C C 13 175.7000853 0.01507553748 . 1 . . . . A 533 VAL C . 31200 1 40 . 1 . 1 7 7 VAL CA C 13 62.30480028 0.0652553941 . 1 . . . . A 533 VAL CA . 31200 1 41 . 1 . 1 7 7 VAL CB C 13 32.76190361 0.05807707029 . 1 . . . . A 533 VAL CB . 31200 1 42 . 1 . 1 7 7 VAL CG1 C 13 21.01832019 0.06150629323 . 2 . . . . A 533 VAL CG1 . 31200 1 43 . 1 . 1 7 7 VAL N N 15 121.645383 0.2576252961 . 1 . . . . A 533 VAL N . 31200 1 44 . 1 . 1 8 8 VAL H H 1 8.187800313 0.005574474023 . 1 . . . . A 534 VAL H . 31200 1 45 . 1 . 1 8 8 VAL HA H 1 4.005846157 0.0047793699 . 1 . . . . A 534 VAL HA . 31200 1 46 . 1 . 1 8 8 VAL HB H 1 1.929090195 0.003980924642 . 1 . . . . A 534 VAL HB . 31200 1 47 . 1 . 1 8 8 VAL HG11 H 1 0.8672728209 0.01159737222 . 2 . . . . A 534 VAL HG11 . 31200 1 48 . 1 . 1 8 8 VAL HG12 H 1 0.8672728209 0.01159737222 . 2 . . . . A 534 VAL HG12 . 31200 1 49 . 1 . 1 8 8 VAL HG13 H 1 0.8672728209 0.01159737222 . 2 . . . . A 534 VAL HG13 . 31200 1 50 . 1 . 1 8 8 VAL C C 13 174.8187232 0.01672498398 . 1 . . . . A 534 VAL C . 31200 1 51 . 1 . 1 8 8 VAL CA C 13 61.80073495 0.05253480482 . 1 . . . . A 534 VAL CA . 31200 1 52 . 1 . 1 8 8 VAL CB C 13 32.86463034 0.06564716321 . 1 . . . . A 534 VAL CB . 31200 1 53 . 1 . 1 8 8 VAL CG1 C 13 20.72457843 0.07700064081 . 2 . . . . A 534 VAL CG1 . 31200 1 54 . 1 . 1 8 8 VAL N N 15 125.1817977 0.2736585736 . 1 . . . . A 534 VAL N . 31200 1 55 . 1 . 1 9 9 MET H H 1 8.006515512 0.01049651972 . 1 . . . . A 535 MET H . 31200 1 56 . 1 . 1 9 9 MET HA H 1 3.385122912 0.004188057519 . 1 . . . . A 535 MET HA . 31200 1 57 . 1 . 1 9 9 MET HB2 H 1 0.8084291706 0.01318747681 . 2 . . . . A 535 MET HB2 . 31200 1 58 . 1 . 1 9 9 MET HB3 H 1 1.247384831 0.01094077653 . 2 . . . . A 535 MET HB3 . 31200 1 59 . 1 . 1 9 9 MET HG2 H 1 1.383276044 0.006138659593 . 2 . . . . A 535 MET HG2 . 31200 1 60 . 1 . 1 9 9 MET HE1 H 1 1.430756906 0.006743845776 . 1 . . . . A 535 MET HE1 . 31200 1 61 . 1 . 1 9 9 MET HE2 H 1 1.430756906 0.006743845776 . 1 . . . . A 535 MET HE2 . 31200 1 62 . 1 . 1 9 9 MET HE3 H 1 1.430756906 0.006743845776 . 1 . . . . A 535 MET HE3 . 31200 1 63 . 1 . 1 9 9 MET CA C 13 53.32278248 0.05322632739 . 1 . . . . A 535 MET CA . 31200 1 64 . 1 . 1 9 9 MET CB C 13 32.8427809 0.04108134886 . 1 . . . . A 535 MET CB . 31200 1 65 . 1 . 1 9 9 MET CG C 13 30.7020215 0.01895116091 . 1 . . . . A 535 MET CG . 31200 1 66 . 1 . 1 9 9 MET CE C 13 16.48128686 0.04618721369 . 1 . . . . A 535 MET CE . 31200 1 67 . 1 . 1 9 9 MET N N 15 126.9103143 0.2758704337 . 1 . . . . A 535 MET N . 31200 1 68 . 1 . 1 10 10 PRO HA H 1 4.416894355 0.003203909375 . 1 . . . . A 536 PRO HA . 31200 1 69 . 1 . 1 10 10 PRO HB2 H 1 1.898603018 0.01874658331 . 2 . . . . A 536 PRO HB2 . 31200 1 70 . 1 . 1 10 10 PRO HB3 H 1 2.278096059 0.002973330657 . 2 . . . . A 536 PRO HB3 . 31200 1 71 . 1 . 1 10 10 PRO HG2 H 1 2.022573995 0.003650092181 . 2 . . . . A 536 PRO HG2 . 31200 1 72 . 1 . 1 10 10 PRO HG3 H 1 2.17587351 0.001113194657 . 2 . . . . A 536 PRO HG3 . 31200 1 73 . 1 . 1 10 10 PRO HD2 H 1 3.631570252 0.003713444586 . 2 . . . . A 536 PRO HD2 . 31200 1 74 . 1 . 1 10 10 PRO HD3 H 1 3.806462019 0.001969285708 . 2 . . . . A 536 PRO HD3 . 31200 1 75 . 1 . 1 10 10 PRO CA C 13 62.88143543 0.02798419181 . 1 . . . . A 536 PRO CA . 31200 1 76 . 1 . 1 10 10 PRO CB C 13 31.96265172 0.07287493038 . 1 . . . . A 536 PRO CB . 31200 1 77 . 1 . 1 10 10 PRO CG C 13 27.37069557 0.06442481795 . 1 . . . . A 536 PRO CG . 31200 1 78 . 1 . 1 10 10 PRO CD C 13 50.37431725 0.03061752847 . 1 . . . . A 536 PRO CD . 31200 1 79 . 1 . 1 11 11 PRO HA H 1 4.505198599 0.005413405407 . 1 . . . . A 537 PRO HA . 31200 1 80 . 1 . 1 11 11 PRO HB2 H 1 1.767302844 0.002857218366 . 2 . . . . A 537 PRO HB2 . 31200 1 81 . 1 . 1 11 11 PRO HB3 H 1 2.309555293 0.003356318579 . 2 . . . . A 537 PRO HB3 . 31200 1 82 . 1 . 1 11 11 PRO HG2 H 1 1.960879635 0.008787103668 . 2 . . . . A 537 PRO HG2 . 31200 1 83 . 1 . 1 11 11 PRO HD2 H 1 3.44378148 0.002409943271 . 2 . . . . A 537 PRO HD2 . 31200 1 84 . 1 . 1 11 11 PRO HD3 H 1 3.718382289 0.003027088381 . 2 . . . . A 537 PRO HD3 . 31200 1 85 . 1 . 1 11 11 PRO C C 13 177.9824158 0.01085648516 . 1 . . . . A 537 PRO C . 31200 1 86 . 1 . 1 11 11 PRO CA C 13 62.43264296 0.05615238398 . 1 . . . . A 537 PRO CA . 31200 1 87 . 1 . 1 11 11 PRO CB C 13 32.31215879 0.0620809879 . 1 . . . . A 537 PRO CB . 31200 1 88 . 1 . 1 11 11 PRO CG C 13 27.37392264 0.06128379009 . 1 . . . . A 537 PRO CG . 31200 1 89 . 1 . 1 11 11 PRO CD C 13 50.02217351 0.02033229757 . 1 . . . . A 537 PRO CD . 31200 1 90 . 1 . 1 12 12 LEU H H 1 8.597474212 0.00506894254 . 1 . . . . A 538 LEU H . 31200 1 91 . 1 . 1 12 12 LEU HA H 1 4.880286614 0.005850321145 . 1 . . . . A 538 LEU HA . 31200 1 92 . 1 . 1 12 12 LEU HB2 H 1 1.403850414 0.006315870821 . 2 . . . . A 538 LEU HB2 . 31200 1 93 . 1 . 1 12 12 LEU HB3 H 1 1.690360085 0.01160436946 . 2 . . . . A 538 LEU HB3 . 31200 1 94 . 1 . 1 12 12 LEU HG H 1 1.662979636 0.008186126735 . 1 . . . . A 538 LEU HG . 31200 1 95 . 1 . 1 12 12 LEU HD11 H 1 0.5973729278 0.007875596177 . 2 . . . . A 538 LEU HD11 . 31200 1 96 . 1 . 1 12 12 LEU HD12 H 1 0.5973729278 0.007875596177 . 2 . . . . A 538 LEU HD12 . 31200 1 97 . 1 . 1 12 12 LEU HD13 H 1 0.5973729278 0.007875596177 . 2 . . . . A 538 LEU HD13 . 31200 1 98 . 1 . 1 12 12 LEU HD21 H 1 0.6075393715 0.009760053207 . 2 . . . . A 538 LEU HD21 . 31200 1 99 . 1 . 1 12 12 LEU HD22 H 1 0.6075393715 0.009760053207 . 2 . . . . A 538 LEU HD22 . 31200 1 100 . 1 . 1 12 12 LEU HD23 H 1 0.6075393715 0.009760053207 . 2 . . . . A 538 LEU HD23 . 31200 1 101 . 1 . 1 12 12 LEU C C 13 177.6177977 0.006320022072 . 1 . . . . A 538 LEU C . 31200 1 102 . 1 . 1 12 12 LEU CA C 13 54.18497337 0.07108705309 . 1 . . . . A 538 LEU CA . 31200 1 103 . 1 . 1 12 12 LEU CB C 13 42.54775795 0.06891407069 . 1 . . . . A 538 LEU CB . 31200 1 104 . 1 . 1 12 12 LEU CG C 13 26.29449716 0.05028984807 . 1 . . . . A 538 LEU CG . 31200 1 105 . 1 . 1 12 12 LEU CD1 C 13 24.67438486 0.1289642157 . 2 . . . . A 538 LEU CD1 . 31200 1 106 . 1 . 1 12 12 LEU CD2 C 13 23.60493388 0.08972478252 . 2 . . . . A 538 LEU CD2 . 31200 1 107 . 1 . 1 12 12 LEU N N 15 123.6156806 0.2239883498 . 1 . . . . A 538 LEU N . 31200 1 108 . 1 . 1 13 13 VAL H H 1 9.193826261 0.005842641239 . 1 . . . . A 539 VAL H . 31200 1 109 . 1 . 1 13 13 VAL HA H 1 4.532288127 0.006628438953 . 1 . . . . A 539 VAL HA . 31200 1 110 . 1 . 1 13 13 VAL HB H 1 2.07658559 0.005098062874 . 1 . . . . A 539 VAL HB . 31200 1 111 . 1 . 1 13 13 VAL HG11 H 1 0.8002492463 0.003309050064 . 2 . . . . A 539 VAL HG11 . 31200 1 112 . 1 . 1 13 13 VAL HG12 H 1 0.8002492463 0.003309050064 . 2 . . . . A 539 VAL HG12 . 31200 1 113 . 1 . 1 13 13 VAL HG13 H 1 0.8002492463 0.003309050064 . 2 . . . . A 539 VAL HG13 . 31200 1 114 . 1 . 1 13 13 VAL HG21 H 1 0.8868726992 0.009533631687 . 2 . . . . A 539 VAL HG21 . 31200 1 115 . 1 . 1 13 13 VAL HG22 H 1 0.8868726992 0.009533631687 . 2 . . . . A 539 VAL HG22 . 31200 1 116 . 1 . 1 13 13 VAL HG23 H 1 0.8868726992 0.009533631687 . 2 . . . . A 539 VAL HG23 . 31200 1 117 . 1 . 1 13 13 VAL C C 13 175.0691339 0.0278801504 . 1 . . . . A 539 VAL C . 31200 1 118 . 1 . 1 13 13 VAL CA C 13 60.10568243 0.05143612647 . 1 . . . . A 539 VAL CA . 31200 1 119 . 1 . 1 13 13 VAL CB C 13 35.06273648 0.06688348542 . 1 . . . . A 539 VAL CB . 31200 1 120 . 1 . 1 13 13 VAL CG1 C 13 19.42050541 0.04244958835 . 2 . . . . A 539 VAL CG1 . 31200 1 121 . 1 . 1 13 13 VAL CG2 C 13 21.34876193 0.01046819274 . 2 . . . . A 539 VAL CG2 . 31200 1 122 . 1 . 1 13 13 VAL N N 15 119.1955059 0.2565569099 . 1 . . . . A 539 VAL N . 31200 1 123 . 1 . 1 14 14 ARG H H 1 8.52602 0.008832853615 . 1 . . . . A 540 ARG H . 31200 1 124 . 1 . 1 14 14 ARG HA H 1 4.532265509 0.007095056643 . 1 . . . . A 540 ARG HA . 31200 1 125 . 1 . 1 14 14 ARG HB2 H 1 1.838931095 0.006384818902 . 2 . . . . A 540 ARG HB2 . 31200 1 126 . 1 . 1 14 14 ARG HG2 H 1 1.633329835 0.002947763885 . 2 . . . . A 540 ARG HG2 . 31200 1 127 . 1 . 1 14 14 ARG HD2 H 1 3.221977231 0.003109374247 . 2 . . . . A 540 ARG HD2 . 31200 1 128 . 1 . 1 14 14 ARG C C 13 177.0342481 0.01076431968 . 1 . . . . A 540 ARG C . 31200 1 129 . 1 . 1 14 14 ARG CA C 13 56.14712723 0.03923591757 . 1 . . . . A 540 ARG CA . 31200 1 130 . 1 . 1 14 14 ARG CB C 13 30.74186236 0.01781414714 . 1 . . . . A 540 ARG CB . 31200 1 131 . 1 . 1 14 14 ARG CG C 13 27.08241 0.08654296392 . 1 . . . . A 540 ARG CG . 31200 1 132 . 1 . 1 14 14 ARG CD C 13 43.27040643 0.04562142202 . 1 . . . . A 540 ARG CD . 31200 1 133 . 1 . 1 14 14 ARG N N 15 124.5129142 0.2402574948 . 1 . . . . A 540 ARG N . 31200 1 134 . 1 . 1 15 15 GLY H H 1 8.49249707 0.007146205348 . 1 . . . . A 541 GLY H . 31200 1 135 . 1 . 1 15 15 GLY HA2 H 1 3.872765989 0.005570865286 . 2 . . . . A 541 GLY HA2 . 31200 1 136 . 1 . 1 15 15 GLY HA3 H 1 3.959247175 0.00189544442 . 2 . . . . A 541 GLY HA3 . 31200 1 137 . 1 . 1 15 15 GLY C C 13 173.7715141 0.005029294256 . 1 . . . . A 541 GLY C . 31200 1 138 . 1 . 1 15 15 GLY CA C 13 45.21781766 0.07946574775 . 1 . . . . A 541 GLY CA . 31200 1 139 . 1 . 1 15 15 GLY N N 15 111.9470793 0.2505020863 . 1 . . . . A 541 GLY N . 31200 1 140 . 1 . 1 16 16 ALA H H 1 8.333839927 0.007496589592 . 1 . . . . A 542 ALA H . 31200 1 141 . 1 . 1 16 16 ALA HA H 1 4.282817939 0.001986640189 . 1 . . . . A 542 ALA HA . 31200 1 142 . 1 . 1 16 16 ALA HB1 H 1 1.33496939 0.00249966909 . 1 . . . . A 542 ALA HB1 . 31200 1 143 . 1 . 1 16 16 ALA HB2 H 1 1.33496939 0.00249966909 . 1 . . . . A 542 ALA HB2 . 31200 1 144 . 1 . 1 16 16 ALA HB3 H 1 1.33496939 0.00249966909 . 1 . . . . A 542 ALA HB3 . 31200 1 145 . 1 . 1 16 16 ALA C C 13 177.7063434 0.009006996456 . 1 . . . . A 542 ALA C . 31200 1 146 . 1 . 1 16 16 ALA CA C 13 52.35430962 0.02839065759 . 1 . . . . A 542 ALA CA . 31200 1 147 . 1 . 1 16 16 ALA CB C 13 19.28559716 0.03204781556 . 1 . . . . A 542 ALA CB . 31200 1 148 . 1 . 1 16 16 ALA N N 15 124.1421344 0.2688239227 . 1 . . . . A 542 ALA N . 31200 1 149 . 1 . 1 17 17 GLN H H 1 8.457862448 0.006983167328 . 1 . . . . A 543 GLN H . 31200 1 150 . 1 . 1 17 17 GLN HA H 1 4.299447911 0.00326205762 . 1 . . . . A 543 GLN HA . 31200 1 151 . 1 . 1 17 17 GLN HB2 H 1 1.95964968 0.0005556239297 . 2 . . . . A 543 GLN HB2 . 31200 1 152 . 1 . 1 17 17 GLN HB3 H 1 2.088181842 0.002147816818 . 2 . . . . A 543 GLN HB3 . 31200 1 153 . 1 . 1 17 17 GLN C C 13 176.0688048 0.004722956103 . 1 . . . . A 543 GLN C . 31200 1 154 . 1 . 1 17 17 GLN CA C 13 55.92527193 0.03950076825 . 1 . . . . A 543 GLN CA . 31200 1 155 . 1 . 1 17 17 GLN CB C 13 29.4155774 0.04229783239 . 1 . . . . A 543 GLN CB . 31200 1 156 . 1 . 1 17 17 GLN N N 15 119.8150348 0.2638292564 . 1 . . . . A 543 GLN N . 31200 1 157 . 1 . 1 18 18 GLN H H 1 8.463039788 0.008589004417 . 1 . . . . A 544 GLN H . 31200 1 158 . 1 . 1 18 18 GLN HA H 1 4.338654811 0.003926229342 . 1 . . . . A 544 GLN HA . 31200 1 159 . 1 . 1 18 18 GLN HB2 H 1 1.976837451 0.005158134851 . 2 . . . . A 544 GLN HB2 . 31200 1 160 . 1 . 1 18 18 GLN HB3 H 1 2.098077847 0.004759620328 . 2 . . . . A 544 GLN HB3 . 31200 1 161 . 1 . 1 18 18 GLN C C 13 176.1588532 0.007099595125 . 1 . . . . A 544 GLN C . 31200 1 162 . 1 . 1 18 18 GLN CA C 13 55.89523554 0.0535978 . 1 . . . . A 544 GLN CA . 31200 1 163 . 1 . 1 18 18 GLN CB C 13 29.52839297 0.0499204444 . 1 . . . . A 544 GLN CB . 31200 1 164 . 1 . 1 18 18 GLN N N 15 121.9477454 0.2671342665 . 1 . . . . A 544 GLN N . 31200 1 165 . 1 . 1 19 19 LYS H H 1 8.503334821 0.01125740717 . 1 . . . . A 545 LYS H . 31200 1 166 . 1 . 1 19 19 LYS HA H 1 4.307156852 0.002516742673 . 1 . . . . A 545 LYS HA . 31200 1 167 . 1 . 1 19 19 LYS HB2 H 1 1.762461764 0.003639815779 . 2 . . . . A 545 LYS HB2 . 31200 1 168 . 1 . 1 19 19 LYS HB3 H 1 1.845209634 0.003930397872 . 2 . . . . A 545 LYS HB3 . 31200 1 169 . 1 . 1 19 19 LYS HG2 H 1 1.412211133 0.01066973725 . 2 . . . . A 545 LYS HG2 . 31200 1 170 . 1 . 1 19 19 LYS HG3 H 1 1.448964206 0.01452865655 . 2 . . . . A 545 LYS HG3 . 31200 1 171 . 1 . 1 19 19 LYS HD2 H 1 1.683353703 0.0008831696834 . 2 . . . . A 545 LYS HD2 . 31200 1 172 . 1 . 1 19 19 LYS HE2 H 1 3.001731092 0.001436088059 . 2 . . . . A 545 LYS HE2 . 31200 1 173 . 1 . 1 19 19 LYS C C 13 176.4564628 0.008499883204 . 1 . . . . A 545 LYS C . 31200 1 174 . 1 . 1 19 19 LYS CA C 13 56.63392305 0.1041115132 . 1 . . . . A 545 LYS CA . 31200 1 175 . 1 . 1 19 19 LYS CB C 13 32.9447238 0.04749167853 . 1 . . . . A 545 LYS CB . 31200 1 176 . 1 . 1 19 19 LYS CG C 13 24.78836435 0.05458276859 . 1 . . . . A 545 LYS CG . 31200 1 177 . 1 . 1 19 19 LYS CD C 13 29.07897203 0.04365803887 . 1 . . . . A 545 LYS CD . 31200 1 178 . 1 . 1 19 19 LYS CE C 13 42.15756998 0.01007904423 . 1 . . . . A 545 LYS CE . 31200 1 179 . 1 . 1 19 19 LYS N N 15 122.787146 0.2955285517 . 1 . . . . A 545 LYS N . 31200 1 180 . 1 . 1 20 20 ASN H H 1 8.513175135 0.007512697831 . 1 . . . . A 546 ASN H . 31200 1 181 . 1 . 1 20 20 ASN HA H 1 4.710028389 0.003159086765 . 1 . . . . A 546 ASN HA . 31200 1 182 . 1 . 1 20 20 ASN HB2 H 1 2.845496829 0.006708372456 . 2 . . . . A 546 ASN HB2 . 31200 1 183 . 1 . 1 20 20 ASN HB3 H 1 2.873724167 0.01042402708 . 2 . . . . A 546 ASN HB3 . 31200 1 184 . 1 . 1 20 20 ASN C C 13 175.6722003 0.004261417251 . 1 . . . . A 546 ASN C . 31200 1 185 . 1 . 1 20 20 ASN CA C 13 53.30144821 0.04737781587 . 1 . . . . A 546 ASN CA . 31200 1 186 . 1 . 1 20 20 ASN CB C 13 38.85816737 0.04242905931 . 1 . . . . A 546 ASN CB . 31200 1 187 . 1 . 1 20 20 ASN N N 15 118.9674029 0.2713152549 . 1 . . . . A 546 ASN N . 31200 1 188 . 1 . 1 21 21 GLY H H 1 8.400224559 0.006281837142 . 1 . . . . A 547 GLY H . 31200 1 189 . 1 . 1 21 21 GLY HA2 H 1 3.982232187 0.01327647532 . 2 . . . . A 547 GLY HA2 . 31200 1 190 . 1 . 1 21 21 GLY C C 13 174.2608302 0.01046351486 . 1 . . . . A 547 GLY C . 31200 1 191 . 1 . 1 21 21 GLY CA C 13 45.4601599 0.04967582807 . 1 . . . . A 547 GLY CA . 31200 1 192 . 1 . 1 21 21 GLY N N 15 108.8838351 0.3045878834 . 1 . . . . A 547 GLY N . 31200 1 193 . 1 . 1 22 22 ARG H H 1 8.241856806 0.005332979123 . 1 . . . . A 548 ARG H . 31200 1 194 . 1 . 1 22 22 ARG HA H 1 4.398945439 0.005768180181 . 1 . . . . A 548 ARG HA . 31200 1 195 . 1 . 1 22 22 ARG HB2 H 1 1.794503135 0.01416162378 . 2 . . . . A 548 ARG HB2 . 31200 1 196 . 1 . 1 22 22 ARG HB3 H 1 1.923180622 0.002980322207 . 2 . . . . A 548 ARG HB3 . 31200 1 197 . 1 . 1 22 22 ARG HG2 H 1 1.674731334 0.01901112365 . 2 . . . . A 548 ARG HG2 . 31200 1 198 . 1 . 1 22 22 ARG HD2 H 1 3.215039798 0.005350888938 . 2 . . . . A 548 ARG HD2 . 31200 1 199 . 1 . 1 22 22 ARG C C 13 176.9352447 0.005574225971 . 1 . . . . A 548 ARG C . 31200 1 200 . 1 . 1 22 22 ARG CA C 13 56.14870442 0.02573970737 . 1 . . . . A 548 ARG CA . 31200 1 201 . 1 . 1 22 22 ARG CB C 13 30.73526891 0.02472661358 . 1 . . . . A 548 ARG CB . 31200 1 202 . 1 . 1 22 22 ARG CG C 13 27.09075487 0.03165944611 . 1 . . . . A 548 ARG CG . 31200 1 203 . 1 . 1 22 22 ARG CD C 13 43.33622501 0.02085178215 . 1 . . . . A 548 ARG CD . 31200 1 204 . 1 . 1 22 22 ARG N N 15 120.3133253 0.2843026759 . 1 . . . . A 548 ARG N . 31200 1 205 . 1 . 1 23 23 GLY H H 1 8.524463025 0.006832925527 . 1 . . . . A 549 GLY H . 31200 1 206 . 1 . 1 23 23 GLY HA2 H 1 4.022201026 0.01060967276 . 2 . . . . A 549 GLY HA2 . 31200 1 207 . 1 . 1 23 23 GLY C C 13 174.3311713 0.003793059014 . 1 . . . . A 549 GLY C . 31200 1 208 . 1 . 1 23 23 GLY CA C 13 45.40741417 0.0260968519 . 1 . . . . A 549 GLY CA . 31200 1 209 . 1 . 1 23 23 GLY N N 15 110.1143735 0.28309379 . 1 . . . . A 549 GLY N . 31200 1 210 . 1 . 1 24 24 SER H H 1 8.283140917 0.01029737068 . 1 . . . . A 550 SER H . 31200 1 211 . 1 . 1 24 24 SER HA H 1 4.493595265 0.008858951066 . 1 . . . . A 550 SER HA . 31200 1 212 . 1 . 1 24 24 SER HB2 H 1 3.854366628 0.001036596507 . 2 . . . . A 550 SER HB2 . 31200 1 213 . 1 . 1 24 24 SER HB3 H 1 3.927157997 0 . 2 . . . . A 550 SER HB3 . 31200 1 214 . 1 . 1 24 24 SER C C 13 174.5046941 0.002640562132 . 1 . . . . A 550 SER C . 31200 1 215 . 1 . 1 24 24 SER CA C 13 58.5512188 0.04478369697 . 1 . . . . A 550 SER CA . 31200 1 216 . 1 . 1 24 24 SER CB C 13 64.01480572 0.03220570852 . 1 . . . . A 550 SER CB . 31200 1 217 . 1 . 1 24 24 SER N N 15 115.7419417 0.3229033872 . 1 . . . . A 550 SER N . 31200 1 218 . 1 . 1 25 25 ASP H H 1 8.493218927 0.005536526635 . 1 . . . . A 551 ASP H . 31200 1 219 . 1 . 1 25 25 ASP HA H 1 4.667019481 0.00246629386 . 1 . . . . A 551 ASP HA . 31200 1 220 . 1 . 1 25 25 ASP HB2 H 1 2.721612004 0.008915900314 . 2 . . . . A 551 ASP HB2 . 31200 1 221 . 1 . 1 25 25 ASP HB3 H 1 2.729876152 0.006731726768 . 2 . . . . A 551 ASP HB3 . 31200 1 222 . 1 . 1 25 25 ASP C C 13 176.6277695 0.006629046631 . 1 . . . . A 551 ASP C . 31200 1 223 . 1 . 1 25 25 ASP CA C 13 54.58647399 0.07421492518 . 1 . . . . A 551 ASP CA . 31200 1 224 . 1 . 1 25 25 ASP CB C 13 41.20073778 0.03270725003 . 1 . . . . A 551 ASP CB . 31200 1 225 . 1 . 1 25 25 ASP N N 15 122.3466724 0.270938212 . 1 . . . . A 551 ASP N . 31200 1 226 . 1 . 1 26 26 SER H H 1 8.296802069 0.007496591996 . 1 . . . . A 552 SER H . 31200 1 227 . 1 . 1 26 26 SER HA H 1 4.491751662 0.006003346915 . 1 . . . . A 552 SER HA . 31200 1 228 . 1 . 1 26 26 SER HB2 H 1 3.887306353 0.004973115628 . 2 . . . . A 552 SER HB2 . 31200 1 229 . 1 . 1 26 26 SER HB3 H 1 3.9292726 0.0008803389646 . 2 . . . . A 552 SER HB3 . 31200 1 230 . 1 . 1 26 26 SER C C 13 174.889944 0.007858982101 . 1 . . . . A 552 SER C . 31200 1 231 . 1 . 1 26 26 SER CA C 13 58.71929485 0.02126374759 . 1 . . . . A 552 SER CA . 31200 1 232 . 1 . 1 26 26 SER CB C 13 63.82972068 0.06367579874 . 1 . . . . A 552 SER CB . 31200 1 233 . 1 . 1 26 26 SER N N 15 116.1894464 0.2964824725 . 1 . . . . A 552 SER N . 31200 1 234 . 1 . 1 27 27 SER H H 1 8.405308351 0.01086363211 . 1 . . . . A 553 SER H . 31200 1 235 . 1 . 1 27 27 SER HA H 1 4.509945137 0.00737792515 . 1 . . . . A 553 SER HA . 31200 1 236 . 1 . 1 27 27 SER HB2 H 1 3.937550524 0.00696336266 . 2 . . . . A 553 SER HB2 . 31200 1 237 . 1 . 1 27 27 SER C C 13 174.7931823 0.003553064406 . 1 . . . . A 553 SER C . 31200 1 238 . 1 . 1 27 27 SER CA C 13 58.89214959 0.03414426519 . 1 . . . . A 553 SER CA . 31200 1 239 . 1 . 1 27 27 SER CB C 13 63.99210528 0.01881787082 . 1 . . . . A 553 SER CB . 31200 1 240 . 1 . 1 27 27 SER N N 15 117.7152815 0.2837671505 . 1 . . . . A 553 SER N . 31200 1 241 . 1 . 1 28 28 GLU H H 1 8.405142569 0.004957051737 . 1 . . . . A 554 GLU H . 31200 1 242 . 1 . 1 28 28 GLU HA H 1 4.469742256 0.00336847402 . 1 . . . . A 554 GLU HA . 31200 1 243 . 1 . 1 28 28 GLU HB2 H 1 1.92938702 0.005612689833 . 2 . . . . A 554 GLU HB2 . 31200 1 244 . 1 . 1 28 28 GLU HB3 H 1 2.209835717 0.008687474772 . 2 . . . . A 554 GLU HB3 . 31200 1 245 . 1 . 1 28 28 GLU HG2 H 1 2.259452699 0.01853706366 . 2 . . . . A 554 GLU HG2 . 31200 1 246 . 1 . 1 28 28 GLU HG3 H 1 2.29237819 0.0113389734 . 2 . . . . A 554 GLU HG3 . 31200 1 247 . 1 . 1 28 28 GLU C C 13 175.6619149 0.006209110333 . 1 . . . . A 554 GLU C . 31200 1 248 . 1 . 1 28 28 GLU CA C 13 56.0091027 0.03308205598 . 1 . . . . A 554 GLU CA . 31200 1 249 . 1 . 1 28 28 GLU CB C 13 30.85516088 0.03983202782 . 1 . . . . A 554 GLU CB . 31200 1 250 . 1 . 1 28 28 GLU CG C 13 36.37457743 0.02684475155 . 1 . . . . A 554 GLU CG . 31200 1 251 . 1 . 1 28 28 GLU N N 15 122.0693222 0.2469879523 . 1 . . . . A 554 GLU N . 31200 1 252 . 1 . 1 29 29 SER H H 1 7.996725341 0.005279207238 . 1 . . . . A 555 SER H . 31200 1 253 . 1 . 1 29 29 SER HA H 1 4.488891835 0.01462571415 . 1 . . . . A 555 SER HA . 31200 1 254 . 1 . 1 29 29 SER HB2 H 1 3.62155464 0.008566505098 . 2 . . . . A 555 SER HB2 . 31200 1 255 . 1 . 1 29 29 SER C C 13 173.0224295 0.01444809325 . 1 . . . . A 555 SER C . 31200 1 256 . 1 . 1 29 29 SER CA C 13 58.05091023 0.06746541529 . 1 . . . . A 555 SER CA . 31200 1 257 . 1 . 1 29 29 SER CB C 13 64.83464572 0.05309718217 . 1 . . . . A 555 SER CB . 31200 1 258 . 1 . 1 29 29 SER N N 15 116.0811669 0.280115563 . 1 . . . . A 555 SER N . 31200 1 259 . 1 . 1 30 30 CYS H H 1 9.576663882 0.005122633587 . 1 . . . . A 556 CYS H . 31200 1 260 . 1 . 1 30 30 CYS HA H 1 4.008712063 0.007817747367 . 1 . . . . A 556 CYS HA . 31200 1 261 . 1 . 1 30 30 CYS HB2 H 1 3.004412896 0.02364407992 . 2 . . . . A 556 CYS HB2 . 31200 1 262 . 1 . 1 30 30 CYS HB3 H 1 3.432637701 0.006602804741 . 2 . . . . A 556 CYS HB3 . 31200 1 263 . 1 . 1 30 30 CYS C C 13 178.402087 0.005022019612 . 1 . . . . A 556 CYS C . 31200 1 264 . 1 . 1 30 30 CYS CA C 13 59.18531132 0.05197302737 . 1 . . . . A 556 CYS CA . 31200 1 265 . 1 . 1 30 30 CYS CB C 13 30.82131162 0.06032139907 . 1 . . . . A 556 CYS CB . 31200 1 266 . 1 . 1 30 30 CYS N N 15 123.9663202 0.2442753261 . 1 . . . . A 556 CYS N . 31200 1 267 . 1 . 1 31 31 TRP H H 1 9.870489489 0.01068668866 . 1 . . . . A 557 TRP H . 31200 1 268 . 1 . 1 31 31 TRP HA H 1 4.493991874 0.01525530015 . 1 . . . . A 557 TRP HA . 31200 1 269 . 1 . 1 31 31 TRP HB2 H 1 2.86892069 0.01131109785 . 2 . . . . A 557 TRP HB2 . 31200 1 270 . 1 . 1 31 31 TRP HB3 H 1 3.496603419 0.008154210508 . 2 . . . . A 557 TRP HB3 . 31200 1 271 . 1 . 1 31 31 TRP HD1 H 1 7.743234599 0.004953374619 . 1 . . . . A 557 TRP HD1 . 31200 1 272 . 1 . 1 31 31 TRP HE1 H 1 10.40215903 0.008207120502 . 1 . . . . A 557 TRP HE1 . 31200 1 273 . 1 . 1 31 31 TRP HE3 H 1 7.856701525 0.003521985308 . 1 . . . . A 557 TRP HE3 . 31200 1 274 . 1 . 1 31 31 TRP HZ2 H 1 7.417033516 0.002632718326 . 1 . . . . A 557 TRP HZ2 . 31200 1 275 . 1 . 1 31 31 TRP HZ3 H 1 7.294408155 0.007621016058 . 1 . . . . A 557 TRP HZ3 . 31200 1 276 . 1 . 1 31 31 TRP HH2 H 1 7.284299123 0.004254304694 . 1 . . . . A 557 TRP HH2 . 31200 1 277 . 1 . 1 31 31 TRP C C 13 176.0876382 0.02261437939 . 1 . . . . A 557 TRP C . 31200 1 278 . 1 . 1 31 31 TRP CA C 13 59.89117508 0.1090044429 . 1 . . . . A 557 TRP CA . 31200 1 279 . 1 . 1 31 31 TRP CB C 13 28.56469828 0.0720202013 . 1 . . . . A 557 TRP CB . 31200 1 280 . 1 . 1 31 31 TRP CD1 C 13 125.3715422 0.02267828605 . 1 . . . . A 557 TRP CD1 . 31200 1 281 . 1 . 1 31 31 TRP CE3 C 13 122.1040748 0.000713136713 . 1 . . . . A 557 TRP CE3 . 31200 1 282 . 1 . 1 31 31 TRP CZ2 C 13 115.1435022 0.06033286633 . 1 . . . . A 557 TRP CZ2 . 31200 1 283 . 1 . 1 31 31 TRP CZ3 C 13 121.8908821 0.01799571452 . 1 . . . . A 557 TRP CZ3 . 31200 1 284 . 1 . 1 31 31 TRP CH2 C 13 124.9550265 0.04279324377 . 1 . . . . A 557 TRP CH2 . 31200 1 285 . 1 . 1 31 31 TRP N N 15 133.2117335 0.2100669784 . 1 . . . . A 557 TRP N . 31200 1 286 . 1 . 1 31 31 TRP NE1 N 15 128.9080624 0 . 1 . . . . A 557 TRP NE1 . 31200 1 287 . 1 . 1 32 32 ASN H H 1 9.565494238 0.01318380248 . 1 . . . . A 558 ASN H . 31200 1 288 . 1 . 1 32 32 ASN HA H 1 5.292696927 0.01361956048 . 1 . . . . A 558 ASN HA . 31200 1 289 . 1 . 1 32 32 ASN HB2 H 1 2.674955466 0.005380038507 . 2 . . . . A 558 ASN HB2 . 31200 1 290 . 1 . 1 32 32 ASN HB3 H 1 3.559640998 0.006147018602 . 2 . . . . A 558 ASN HB3 . 31200 1 291 . 1 . 1 32 32 ASN HD21 H 1 7.045328444 0.01414067886 . 2 . . . . A 558 ASN HD21 . 31200 1 292 . 1 . 1 32 32 ASN HD22 H 1 9.067249347 0.005571147592 . 2 . . . . A 558 ASN HD22 . 31200 1 293 . 1 . 1 32 32 ASN C C 13 175.4007171 0.01542948848 . 1 . . . . A 558 ASN C . 31200 1 294 . 1 . 1 32 32 ASN CA C 13 56.5020966 0.06523395235 . 1 . . . . A 558 ASN CA . 31200 1 295 . 1 . 1 32 32 ASN CB C 13 42.07696531 0.04041294456 . 1 . . . . A 558 ASN CB . 31200 1 296 . 1 . 1 32 32 ASN N N 15 118.1744659 0.2258482443 . 1 . . . . A 558 ASN N . 31200 1 297 . 1 . 1 32 32 ASN ND2 N 15 118.2609325 0.1039599696 . 1 . . . . A 558 ASN ND2 . 31200 1 298 . 1 . 1 33 33 CYS H H 1 8.435766304 0.01712627898 . 1 . . . . A 559 CYS H . 31200 1 299 . 1 . 1 33 33 CYS HA H 1 5.21570728 0.003732550854 . 1 . . . . A 559 CYS HA . 31200 1 300 . 1 . 1 33 33 CYS HB2 H 1 2.811125207 0.005521994082 . 2 . . . . A 559 CYS HB2 . 31200 1 301 . 1 . 1 33 33 CYS HB3 H 1 3.364207459 0.003470811601 . 2 . . . . A 559 CYS HB3 . 31200 1 302 . 1 . 1 33 33 CYS C C 13 176.6352205 0.05615507558 . 1 . . . . A 559 CYS C . 31200 1 303 . 1 . 1 33 33 CYS CA C 13 59.35933883 0.07900779816 . 1 . . . . A 559 CYS CA . 31200 1 304 . 1 . 1 33 33 CYS CB C 13 34.17548988 0.05293665085 . 1 . . . . A 559 CYS CB . 31200 1 305 . 1 . 1 33 33 CYS N N 15 116.4381492 0.2283670717 . 1 . . . . A 559 CYS N . 31200 1 306 . 1 . 1 34 34 GLY H H 1 8.239270802 0.0090564088 . 1 . . . . A 560 GLY H . 31200 1 307 . 1 . 1 34 34 GLY HA2 H 1 3.664117425 0.001319760721 . 2 . . . . A 560 GLY HA2 . 31200 1 308 . 1 . 1 34 34 GLY HA3 H 1 3.76881144 0.01182361509 . 2 . . . . A 560 GLY HA3 . 31200 1 309 . 1 . 1 34 34 GLY C C 13 173.7023236 0 . 1 . . . . A 560 GLY C . 31200 1 310 . 1 . 1 34 34 GLY CA C 13 46.32279882 0.07969207564 . 1 . . . . A 560 GLY CA . 31200 1 311 . 1 . 1 34 34 GLY N N 15 112.949977 0.2514269056 . 1 . . . . A 560 GLY N . 31200 1 312 . 1 . 1 35 35 ARG H H 1 8.415640277 0.007169508367 . 1 . . . . A 561 ARG H . 31200 1 313 . 1 . 1 35 35 ARG HA H 1 4.389923354 0.007748217699 . 1 . . . . A 561 ARG HA . 31200 1 314 . 1 . 1 35 35 ARG HB2 H 1 1.789458796 0.002196207863 . 2 . . . . A 561 ARG HB2 . 31200 1 315 . 1 . 1 35 35 ARG HB3 H 1 1.952985798 0.01081548522 . 2 . . . . A 561 ARG HB3 . 31200 1 316 . 1 . 1 35 35 ARG HG2 H 1 1.94304356 0.001432484965 . 2 . . . . A 561 ARG HG2 . 31200 1 317 . 1 . 1 35 35 ARG HD2 H 1 3.27686203 0.01699580466 . 2 . . . . A 561 ARG HD2 . 31200 1 318 . 1 . 1 35 35 ARG C C 13 175.3499311 0.005181550491 . 1 . . . . A 561 ARG C . 31200 1 319 . 1 . 1 35 35 ARG CA C 13 56.70385187 0.03699952907 . 1 . . . . A 561 ARG CA . 31200 1 320 . 1 . 1 35 35 ARG CB C 13 31.14570696 0.02751698733 . 1 . . . . A 561 ARG CB . 31200 1 321 . 1 . 1 35 35 ARG CG C 13 28.81928208 0.04773069446 . 1 . . . . A 561 ARG CG . 31200 1 322 . 1 . 1 35 35 ARG CD C 13 43.45708908 0.08024284495 . 1 . . . . A 561 ARG CD . 31200 1 323 . 1 . 1 35 35 ARG N N 15 122.6511592 0.05781997537 . 1 . . . . A 561 ARG N . 31200 1 324 . 1 . 1 36 36 LYS H H 1 8.338022602 0.006180004837 . 1 . . . . A 562 LYS H . 31200 1 325 . 1 . 1 36 36 LYS HA H 1 4.067052583 0.005726921769 . 1 . . . . A 562 LYS HA . 31200 1 326 . 1 . 1 36 36 LYS HB2 H 1 1.708070183 0.006505165156 . 2 . . . . A 562 LYS HB2 . 31200 1 327 . 1 . 1 36 36 LYS HB3 H 1 1.793566645 0.006385045337 . 2 . . . . A 562 LYS HB3 . 31200 1 328 . 1 . 1 36 36 LYS HG2 H 1 1.397110487 0.005416613183 . 2 . . . . A 562 LYS HG2 . 31200 1 329 . 1 . 1 36 36 LYS HG3 H 1 1.488363316 0.007169194464 . 2 . . . . A 562 LYS HG3 . 31200 1 330 . 1 . 1 36 36 LYS HD2 H 1 1.678636372 0.01108981823 . 2 . . . . A 562 LYS HD2 . 31200 1 331 . 1 . 1 36 36 LYS HE2 H 1 2.993155897 0.002723625511 . 2 . . . . A 562 LYS HE2 . 31200 1 332 . 1 . 1 36 36 LYS C C 13 176.2065488 0.008800011552 . 1 . . . . A 562 LYS C . 31200 1 333 . 1 . 1 36 36 LYS CA C 13 58.70325945 0.06944398623 . 1 . . . . A 562 LYS CA . 31200 1 334 . 1 . 1 36 36 LYS CB C 13 32.15698818 0.07203217044 . 1 . . . . A 562 LYS CB . 31200 1 335 . 1 . 1 36 36 LYS CG C 13 24.8331042 0.03715905959 . 1 . . . . A 562 LYS CG . 31200 1 336 . 1 . 1 36 36 LYS CD C 13 29.16944161 0.0387407518 . 1 . . . . A 562 LYS CD . 31200 1 337 . 1 . 1 36 36 LYS CE C 13 42.1632245 0.02266472866 . 1 . . . . A 562 LYS CE . 31200 1 338 . 1 . 1 36 36 LYS N N 15 121.0690079 0.2467079096 . 1 . . . . A 562 LYS N . 31200 1 339 . 1 . 1 37 37 ALA H H 1 8.455197604 0.01164623455 . 1 . . . . A 563 ALA H . 31200 1 340 . 1 . 1 37 37 ALA HA H 1 4.452331461 0.005457376643 . 1 . . . . A 563 ALA HA . 31200 1 341 . 1 . 1 37 37 ALA HB1 H 1 1.098297386 0.00415937794 . 1 . . . . A 563 ALA HB1 . 31200 1 342 . 1 . 1 37 37 ALA HB2 H 1 1.098297386 0.00415937794 . 1 . . . . A 563 ALA HB2 . 31200 1 343 . 1 . 1 37 37 ALA HB3 H 1 1.098297386 0.00415937794 . 1 . . . . A 563 ALA HB3 . 31200 1 344 . 1 . 1 37 37 ALA C C 13 176.7016249 0.01457434258 . 1 . . . . A 563 ALA C . 31200 1 345 . 1 . 1 37 37 ALA CA C 13 51.53152953 0.06447432494 . 1 . . . . A 563 ALA CA . 31200 1 346 . 1 . 1 37 37 ALA CB C 13 21.74814596 0.03963396983 . 1 . . . . A 563 ALA CB . 31200 1 347 . 1 . 1 37 37 ALA N N 15 126.5392532 0.2490394274 . 1 . . . . A 563 ALA N . 31200 1 348 . 1 . 1 38 38 SER H H 1 8.442597424 0.004471704923 . 1 . . . . A 564 SER H . 31200 1 349 . 1 . 1 38 38 SER HA H 1 4.63716421 0.009659616835 . 1 . . . . A 564 SER HA . 31200 1 350 . 1 . 1 38 38 SER HB2 H 1 3.830899466 0.003250464079 . 2 . . . . A 564 SER HB2 . 31200 1 351 . 1 . 1 38 38 SER HB3 H 1 3.934389242 0.009632316356 . 2 . . . . A 564 SER HB3 . 31200 1 352 . 1 . 1 38 38 SER C C 13 173.8227724 0.03210632656 . 1 . . . . A 564 SER C . 31200 1 353 . 1 . 1 38 38 SER CA C 13 58.48692313 0.03968204729 . 1 . . . . A 564 SER CA . 31200 1 354 . 1 . 1 38 38 SER CB C 13 65.07021105 0.07546394132 . 1 . . . . A 564 SER CB . 31200 1 355 . 1 . 1 38 38 SER N N 15 113.0643052 0.2903924138 . 1 . . . . A 564 SER N . 31200 1 356 . 1 . 1 39 39 GLU H H 1 7.850560713 0.003513745608 . 1 . . . . A 565 GLU H . 31200 1 357 . 1 . 1 39 39 GLU HA H 1 4.99671881 0.006435116933 . 1 . . . . A 565 GLU HA . 31200 1 358 . 1 . 1 39 39 GLU HB2 H 1 1.919724119 0.004665569324 . 2 . . . . A 565 GLU HB2 . 31200 1 359 . 1 . 1 39 39 GLU HB3 H 1 2.083460812 0.007684626098 . 2 . . . . A 565 GLU HB3 . 31200 1 360 . 1 . 1 39 39 GLU HG2 H 1 2.099066603 0.0164251593 . 2 . . . . A 565 GLU HG2 . 31200 1 361 . 1 . 1 39 39 GLU HG3 H 1 2.120455487 0.004161775943 . 2 . . . . A 565 GLU HG3 . 31200 1 362 . 1 . 1 39 39 GLU C C 13 175.9344078 0.05424732473 . 1 . . . . A 565 GLU C . 31200 1 363 . 1 . 1 39 39 GLU CA C 13 55.14950588 0.06641081126 . 1 . . . . A 565 GLU CA . 31200 1 364 . 1 . 1 39 39 GLU CB C 13 32.93825018 0.06257569042 . 1 . . . . A 565 GLU CB . 31200 1 365 . 1 . 1 39 39 GLU CG C 13 35.75548866 0.0342466731 . 1 . . . . A 565 GLU CG . 31200 1 366 . 1 . 1 39 39 GLU N N 15 120.7557914 0.2194584227 . 1 . . . . A 565 GLU N . 31200 1 367 . 1 . 1 40 40 THR H H 1 9.122887237 0.008231695214 . 1 . . . . A 566 THR H . 31200 1 368 . 1 . 1 40 40 THR HA H 1 4.984715744 0.002321724588 . 1 . . . . A 566 THR HA . 31200 1 369 . 1 . 1 40 40 THR HB H 1 3.63380776 0.004655162468 . 1 . . . . A 566 THR HB . 31200 1 370 . 1 . 1 40 40 THR HG21 H 1 0.8992540379 0.006042187756 . 1 . . . . A 566 THR HG21 . 31200 1 371 . 1 . 1 40 40 THR HG22 H 1 0.8992540379 0.006042187756 . 1 . . . . A 566 THR HG22 . 31200 1 372 . 1 . 1 40 40 THR HG23 H 1 0.8992540379 0.006042187756 . 1 . . . . A 566 THR HG23 . 31200 1 373 . 1 . 1 40 40 THR C C 13 173.4035198 0.03139241858 . 1 . . . . A 566 THR C . 31200 1 374 . 1 . 1 40 40 THR CA C 13 60.9600798 0.06754540896 . 1 . . . . A 566 THR CA . 31200 1 375 . 1 . 1 40 40 THR CB C 13 71.6663669 0.0492993269 . 1 . . . . A 566 THR CB . 31200 1 376 . 1 . 1 40 40 THR CG2 C 13 21.06871036 0.0660833647 . 1 . . . . A 566 THR CG2 . 31200 1 377 . 1 . 1 40 40 THR N N 15 117.4966004 0.251724608 . 1 . . . . A 566 THR N . 31200 1 378 . 1 . 1 41 41 CYS H H 1 8.493795995 0.00771976559 . 1 . . . . A 567 CYS H . 31200 1 379 . 1 . 1 41 41 CYS HA H 1 3.990296762 0.01503118287 . 1 . . . . A 567 CYS HA . 31200 1 380 . 1 . 1 41 41 CYS HB2 H 1 2.739612834 0.008512909495 . 2 . . . . A 567 CYS HB2 . 31200 1 381 . 1 . 1 41 41 CYS HB3 H 1 3.288470409 0.009767834078 . 2 . . . . A 567 CYS HB3 . 31200 1 382 . 1 . 1 41 41 CYS C C 13 176.3961783 0.03399539297 . 1 . . . . A 567 CYS C . 31200 1 383 . 1 . 1 41 41 CYS CA C 13 61.15295933 0.03459244977 . 1 . . . . A 567 CYS CA . 31200 1 384 . 1 . 1 41 41 CYS CB C 13 31.85853054 0.08966019534 . 1 . . . . A 567 CYS CB . 31200 1 385 . 1 . 1 41 41 CYS N N 15 127.1132851 0.3750924412 . 1 . . . . A 567 CYS N . 31200 1 386 . 1 . 1 42 42 SER H H 1 8.128733087 0.0044597534 . 1 . . . . A 568 SER H . 31200 1 387 . 1 . 1 42 42 SER HA H 1 4.284457005 0.004830371683 . 1 . . . . A 568 SER HA . 31200 1 388 . 1 . 1 42 42 SER HB2 H 1 3.863673295 0.004547062135 . 2 . . . . A 568 SER HB2 . 31200 1 389 . 1 . 1 42 42 SER HB3 H 1 4.045850093 0.006002168028 . 2 . . . . A 568 SER HB3 . 31200 1 390 . 1 . 1 42 42 SER C C 13 174.908124 0.006244835359 . 1 . . . . A 568 SER C . 31200 1 391 . 1 . 1 42 42 SER CA C 13 60.45574513 0.02358018656 . 1 . . . . A 568 SER CA . 31200 1 392 . 1 . 1 42 42 SER CB C 13 63.73036683 0.06015938416 . 1 . . . . A 568 SER CB . 31200 1 393 . 1 . 1 42 42 SER N N 15 124.9614808 0.2607611748 . 1 . . . . A 568 SER N . 31200 1 394 . 1 . 1 43 43 GLY H H 1 9.091329756 0.00271107586 . 1 . . . . A 569 GLY H . 31200 1 395 . 1 . 1 43 43 GLY HA2 H 1 3.757823127 0.002775791353 . 2 . . . . A 569 GLY HA2 . 31200 1 396 . 1 . 1 43 43 GLY HA3 H 1 4.01158035 0.00870082703 . 2 . . . . A 569 GLY HA3 . 31200 1 397 . 1 . 1 43 43 GLY C C 13 174.3095717 0.01556071535 . 1 . . . . A 569 GLY C . 31200 1 398 . 1 . 1 43 43 GLY CA C 13 46.73394757 0.02466572237 . 1 . . . . A 569 GLY CA . 31200 1 399 . 1 . 1 43 43 GLY N N 15 114.396657 0.2398367024 . 1 . . . . A 569 GLY N . 31200 1 400 . 1 . 1 44 44 CYS H H 1 7.119852915 0.003517926042 . 1 . . . . A 570 CYS H . 31200 1 401 . 1 . 1 44 44 CYS HA H 1 4.972461143 0.004774269792 . 1 . . . . A 570 CYS HA . 31200 1 402 . 1 . 1 44 44 CYS HB2 H 1 3.334874302 0.008990617919 . 2 . . . . A 570 CYS HB2 . 31200 1 403 . 1 . 1 44 44 CYS HB3 H 1 3.644952304 0.006402899394 . 2 . . . . A 570 CYS HB3 . 31200 1 404 . 1 . 1 44 44 CYS C C 13 175.4671525 0.00854022608 . 1 . . . . A 570 CYS C . 31200 1 405 . 1 . 1 44 44 CYS CA C 13 56.02008712 0.07204825299 . 1 . . . . A 570 CYS CA . 31200 1 406 . 1 . 1 44 44 CYS CB C 13 33.63841981 0.03128047235 . 1 . . . . A 570 CYS CB . 31200 1 407 . 1 . 1 44 44 CYS N N 15 113.6673224 0.2356095785 . 1 . . . . A 570 CYS N . 31200 1 408 . 1 . 1 45 45 ASN H H 1 8.665421783 0.003962876959 . 1 . . . . A 571 ASN H . 31200 1 409 . 1 . 1 45 45 ASN HA H 1 4.256750073 0.002538037275 . 1 . . . . A 571 ASN HA . 31200 1 410 . 1 . 1 45 45 ASN HB2 H 1 2.793882508 0.004724755734 . 2 . . . . A 571 ASN HB2 . 31200 1 411 . 1 . 1 45 45 ASN HB3 H 1 2.991580418 0.004202941103 . 2 . . . . A 571 ASN HB3 . 31200 1 412 . 1 . 1 45 45 ASN HD21 H 1 6.658433283 0.002278355035 . 2 . . . . A 571 ASN HD21 . 31200 1 413 . 1 . 1 45 45 ASN HD22 H 1 7.477804645 0.00004348 . 2 . . . . A 571 ASN HD22 . 31200 1 414 . 1 . 1 45 45 ASN C C 13 173.2073529 0.009689763014 . 1 . . . . A 571 ASN C . 31200 1 415 . 1 . 1 45 45 ASN CA C 13 55.03186012 0.02232708368 . 1 . . . . A 571 ASN CA . 31200 1 416 . 1 . 1 45 45 ASN CB C 13 37.86727265 0.06242936691 . 1 . . . . A 571 ASN CB . 31200 1 417 . 1 . 1 45 45 ASN N N 15 120.4722549 0.2331856059 . 1 . . . . A 571 ASN N . 31200 1 418 . 1 . 1 45 45 ASN ND2 N 15 112.4197915 0 . 1 . . . . A 571 ASN ND2 . 31200 1 419 . 1 . 1 46 46 ALA H H 1 8.059063614 0.007318931668 . 1 . . . . A 572 ALA H . 31200 1 420 . 1 . 1 46 46 ALA HA H 1 4.536875286 0.005371951568 . 1 . . . . A 572 ALA HA . 31200 1 421 . 1 . 1 46 46 ALA HB1 H 1 1.541166955 0.003294945525 . 1 . . . . A 572 ALA HB1 . 31200 1 422 . 1 . 1 46 46 ALA HB2 H 1 1.541166955 0.003294945525 . 1 . . . . A 572 ALA HB2 . 31200 1 423 . 1 . 1 46 46 ALA HB3 H 1 1.541166955 0.003294945525 . 1 . . . . A 572 ALA HB3 . 31200 1 424 . 1 . 1 46 46 ALA C C 13 175.7166537 0.00507866988 . 1 . . . . A 572 ALA C . 31200 1 425 . 1 . 1 46 46 ALA CA C 13 53.56290109 0.03064175752 . 1 . . . . A 572 ALA CA . 31200 1 426 . 1 . 1 46 46 ALA CB C 13 21.65011181 0.02637007336 . 1 . . . . A 572 ALA CB . 31200 1 427 . 1 . 1 46 46 ALA N N 15 120.8901747 0.2031422409 . 1 . . . . A 572 ALA N . 31200 1 428 . 1 . 1 47 47 ALA H H 1 7.004345991 0.002442460091 . 1 . . . . A 573 ALA H . 31200 1 429 . 1 . 1 47 47 ALA HA H 1 0.9589202982 0.01269496468 . 1 . . . . A 573 ALA HA . 31200 1 430 . 1 . 1 47 47 ALA HB1 H 1 0.05337522672 0.003209847411 . 1 . . . . A 573 ALA HB1 . 31200 1 431 . 1 . 1 47 47 ALA HB2 H 1 0.05337522672 0.003209847411 . 1 . . . . A 573 ALA HB2 . 31200 1 432 . 1 . 1 47 47 ALA HB3 H 1 0.05337522672 0.003209847411 . 1 . . . . A 573 ALA HB3 . 31200 1 433 . 1 . 1 47 47 ALA C C 13 174.5552603 0 . 1 . . . . A 573 ALA C . 31200 1 434 . 1 . 1 47 47 ALA CA C 13 52.05280686 0.03528237541 . 1 . . . . A 573 ALA CA . 31200 1 435 . 1 . 1 47 47 ALA CB C 13 19.71949023 0.04570725902 . 1 . . . . A 573 ALA CB . 31200 1 436 . 1 . 1 47 47 ALA N N 15 122.4992707 0.231985327 . 1 . . . . A 573 ALA N . 31200 1 437 . 1 . 1 48 48 ARG H H 1 4.096505792 0.01104459502 . 1 . . . . A 574 ARG H . 31200 1 438 . 1 . 1 48 48 ARG HA H 1 4.714461272 0.01585701391 . 1 . . . . A 574 ARG HA . 31200 1 439 . 1 . 1 48 48 ARG HB2 H 1 1.291269025 0.007391723031 . 2 . . . . A 574 ARG HB2 . 31200 1 440 . 1 . 1 48 48 ARG HB3 H 1 1.490100643 0.004784826468 . 2 . . . . A 574 ARG HB3 . 31200 1 441 . 1 . 1 48 48 ARG HG2 H 1 1.4888291 0.005709176753 . 2 . . . . A 574 ARG HG2 . 31200 1 442 . 1 . 1 48 48 ARG HD2 H 1 2.838239758 0.02433706786 . 2 . . . . A 574 ARG HD2 . 31200 1 443 . 1 . 1 48 48 ARG HD3 H 1 2.920109943 0.007702876396 . 2 . . . . A 574 ARG HD3 . 31200 1 444 . 1 . 1 48 48 ARG C C 13 173.979768 0.02051631362 . 1 . . . . A 574 ARG C . 31200 1 445 . 1 . 1 48 48 ARG CA C 13 51.7755905 0.07860719152 . 1 . . . . A 574 ARG CA . 31200 1 446 . 1 . 1 48 48 ARG CB C 13 31.65228821 0.0391654247 . 1 . . . . A 574 ARG CB . 31200 1 447 . 1 . 1 48 48 ARG CG C 13 26.30688886 0.03915669382 . 1 . . . . A 574 ARG CG . 31200 1 448 . 1 . 1 48 48 ARG CD C 13 42.728194 0.01826446267 . 1 . . . . A 574 ARG CD . 31200 1 449 . 1 . 1 48 48 ARG N N 15 117.9560422 0.01716038793 . 1 . . . . A 574 ARG N . 31200 1 450 . 1 . 1 49 49 TYR H H 1 8.372969725 0.01351455791 . 1 . . . . A 575 TYR H . 31200 1 451 . 1 . 1 49 49 TYR HA H 1 6.377708168 0.007381666934 . 1 . . . . A 575 TYR HA . 31200 1 452 . 1 . 1 49 49 TYR HB2 H 1 2.143869692 0.01111314293 . 2 . . . . A 575 TYR HB2 . 31200 1 453 . 1 . 1 49 49 TYR HB3 H 1 3.356395517 0.007345277957 . 2 . . . . A 575 TYR HB3 . 31200 1 454 . 1 . 1 49 49 TYR HD1 H 1 6.395643616 0.006321134879 . 3 . . . . A 575 TYR HD1 . 31200 1 455 . 1 . 1 49 49 TYR HD2 H 1 7.535112083 0.003939986373 . 3 . . . . A 575 TYR HD2 . 31200 1 456 . 1 . 1 49 49 TYR HE1 H 1 6.150822343 0.006189507336 . 1 . . . . A 575 TYR HE1 . 31200 1 457 . 1 . 1 49 49 TYR HE2 H 1 6.710024074 0.004476333871 . 1 . . . . A 575 TYR HE2 . 31200 1 458 . 1 . 1 49 49 TYR C C 13 175.8314604 0.02728091831 . 1 . . . . A 575 TYR C . 31200 1 459 . 1 . 1 49 49 TYR CA C 13 56.07695889 0.06310673788 . 1 . . . . A 575 TYR CA . 31200 1 460 . 1 . 1 49 49 TYR CB C 13 44.66387373 0.0784400449 . 1 . . . . A 575 TYR CB . 31200 1 461 . 1 . 1 49 49 TYR CD1 C 13 133.5245999 0.08289459788 . 3 . . . . A 575 TYR CD1 . 31200 1 462 . 1 . 1 49 49 TYR CD2 C 13 132.4335206 0.04284693118 . 3 . . . . A 575 TYR CD2 . 31200 1 463 . 1 . 1 49 49 TYR CE1 C 13 118.1371225 0.06209279202 . 1 . . . . A 575 TYR CE1 . 31200 1 464 . 1 . 1 49 49 TYR CE2 C 13 117.8965542 0.02628639663 . 1 . . . . A 575 TYR CE2 . 31200 1 465 . 1 . 1 49 49 TYR N N 15 116.2855378 0.2393490652 . 1 . . . . A 575 TYR N . 31200 1 466 . 1 . 1 50 50 CYS H H 1 9.182023871 0.01107967057 . 1 . . . . A 576 CYS H . 31200 1 467 . 1 . 1 50 50 CYS HA H 1 4.692578738 0.02762738056 . 1 . . . . A 576 CYS HA . 31200 1 468 . 1 . 1 50 50 CYS HB2 H 1 2.863484379 0.006188893058 . 2 . . . . A 576 CYS HB2 . 31200 1 469 . 1 . 1 50 50 CYS HB3 H 1 3.305136775 0.00576914698 . 2 . . . . A 576 CYS HB3 . 31200 1 470 . 1 . 1 50 50 CYS C C 13 175.2341888 0 . 1 . . . . A 576 CYS C . 31200 1 471 . 1 . 1 50 50 CYS CA C 13 60.39511093 0.0998722228 . 1 . . . . A 576 CYS CA . 31200 1 472 . 1 . 1 50 50 CYS CB C 13 30.44000922 0.01593244946 . 1 . . . . A 576 CYS CB . 31200 1 473 . 1 . 1 50 50 CYS N N 15 119.9854654 0.3309866646 . 1 . . . . A 576 CYS N . 31200 1 474 . 1 . 1 51 51 GLY H H 1 7.241852492 0.007101109076 . 1 . . . . A 577 GLY H . 31200 1 475 . 1 . 1 51 51 GLY HA2 H 1 3.882788625 0.005569115027 . 2 . . . . A 577 GLY HA2 . 31200 1 476 . 1 . 1 51 51 GLY HA3 H 1 4.4051369 0.00715152096 . 2 . . . . A 577 GLY HA3 . 31200 1 477 . 1 . 1 51 51 GLY C C 13 172.7489568 0.01462857507 . 1 . . . . A 577 GLY C . 31200 1 478 . 1 . 1 51 51 GLY CA C 13 44.83257569 0.04691997463 . 1 . . . . A 577 GLY CA . 31200 1 479 . 1 . 1 51 51 GLY N N 15 106.2865594 0.4169430252 . 1 . . . . A 577 GLY N . 31200 1 480 . 1 . 1 52 52 SER H H 1 8.776258792 0.01217213595 . 1 . . . . A 578 SER H . 31200 1 481 . 1 . 1 52 52 SER HA H 1 4.200520987 0.003715189741 . 1 . . . . A 578 SER HA . 31200 1 482 . 1 . 1 52 52 SER HB2 H 1 3.891184664 0.004196881161 . 2 . . . . A 578 SER HB2 . 31200 1 483 . 1 . 1 52 52 SER C C 13 176.341372 0.06733385252 . 1 . . . . A 578 SER C . 31200 1 484 . 1 . 1 52 52 SER CA C 13 61.26024258 0.09544365106 . 1 . . . . A 578 SER CA . 31200 1 485 . 1 . 1 52 52 SER CB C 13 62.99752053 0.06960652194 . 1 . . . . A 578 SER CB . 31200 1 486 . 1 . 1 52 52 SER N N 15 115.1583247 0.3286661537 . 1 . . . . A 578 SER N . 31200 1 487 . 1 . 1 53 53 PHE H H 1 8.65883041 0.01755593189 . 1 . . . . A 579 PHE H . 31200 1 488 . 1 . 1 53 53 PHE HA H 1 4.175715311 0.003851610592 . 1 . . . . A 579 PHE HA . 31200 1 489 . 1 . 1 53 53 PHE HB2 H 1 3.185783516 0.008963022585 . 2 . . . . A 579 PHE HB2 . 31200 1 490 . 1 . 1 53 53 PHE HB3 H 1 3.243849163 0.004177872747 . 2 . . . . A 579 PHE HB3 . 31200 1 491 . 1 . 1 53 53 PHE HD1 H 1 7.244599981 0.005497785691 . 3 . . . . A 579 PHE HD1 . 31200 1 492 . 1 . 1 53 53 PHE HD2 H 1 7.244599981 0.005497785691 . 3 . . . . A 579 PHE HD2 . 31200 1 493 . 1 . 1 53 53 PHE C C 13 178.5661839 0.04058625809 . 1 . . . . A 579 PHE C . 31200 1 494 . 1 . 1 53 53 PHE CA C 13 62.37390882 0.06474732941 . 1 . . . . A 579 PHE CA . 31200 1 495 . 1 . 1 53 53 PHE CB C 13 38.36568479 0.05487883424 . 1 . . . . A 579 PHE CB . 31200 1 496 . 1 . 1 53 53 PHE CD1 C 13 132.2459498 0.08433338007 . 3 . . . . A 579 PHE CD1 . 31200 1 497 . 1 . 1 53 53 PHE CD2 C 13 132.2459498 0.08433338007 . 3 . . . . A 579 PHE CD2 . 31200 1 498 . 1 . 1 53 53 PHE N N 15 125.7012866 0.3158319595 . 1 . . . . A 579 PHE N . 31200 1 499 . 1 . 1 54 54 CYS H H 1 8.664704884 0.02336733536 . 1 . . . . A 580 CYS H . 31200 1 500 . 1 . 1 54 54 CYS HA H 1 4.012454941 0.0109776429 . 1 . . . . A 580 CYS HA . 31200 1 501 . 1 . 1 54 54 CYS HB2 H 1 3.023421705 0.01394366497 . 2 . . . . A 580 CYS HB2 . 31200 1 502 . 1 . 1 54 54 CYS HB3 H 1 3.093375702 0.005603760778 . 2 . . . . A 580 CYS HB3 . 31200 1 503 . 1 . 1 54 54 CYS C C 13 176.6754506 0.01251160457 . 1 . . . . A 580 CYS C . 31200 1 504 . 1 . 1 54 54 CYS CA C 13 65.83553316 0.05250305692 . 1 . . . . A 580 CYS CA . 31200 1 505 . 1 . 1 54 54 CYS CB C 13 31.82250102 0.04954312749 . 1 . . . . A 580 CYS CB . 31200 1 506 . 1 . 1 54 54 CYS N N 15 120.8698754 0.3557147404 . 1 . . . . A 580 CYS N . 31200 1 507 . 1 . 1 55 55 GLN H H 1 7.4398496 0.01173375062 . 1 . . . . A 581 GLN H . 31200 1 508 . 1 . 1 55 55 GLN HA H 1 1.903171343 0.01046681245 . 1 . . . . A 581 GLN HA . 31200 1 509 . 1 . 1 55 55 GLN HB2 H 1 1.106207827 0.005954691649 . 2 . . . . A 581 GLN HB2 . 31200 1 510 . 1 . 1 55 55 GLN HB3 H 1 2.156424649 0.01049005888 . 2 . . . . A 581 GLN HB3 . 31200 1 511 . 1 . 1 55 55 GLN HG2 H 1 1.999733413 0.0003590571668 . 2 . . . . A 581 GLN HG2 . 31200 1 512 . 1 . 1 55 55 GLN HG3 H 1 2.121283114 0 . 2 . . . . A 581 GLN HG3 . 31200 1 513 . 1 . 1 55 55 GLN HE21 H 1 6.999865996 0.01334400511 . 2 . . . . A 581 GLN HE21 . 31200 1 514 . 1 . 1 55 55 GLN C C 13 178.8884878 0.04514295817 . 1 . . . . A 581 GLN C . 31200 1 515 . 1 . 1 55 55 GLN CA C 13 58.63491153 0.05446020597 . 1 . . . . A 581 GLN CA . 31200 1 516 . 1 . 1 55 55 GLN CB C 13 27.78424894 0.05507627122 . 1 . . . . A 581 GLN CB . 31200 1 517 . 1 . 1 55 55 GLN CG C 13 32.1990255 0.07924535231 . 1 . . . . A 581 GLN CG . 31200 1 518 . 1 . 1 55 55 GLN N N 15 118.5459352 0.2303708942 . 1 . . . . A 581 GLN N . 31200 1 519 . 1 . 1 56 56 HIS H H 1 8.266548027 0.01740954168 . 1 . . . . A 582 HIS H . 31200 1 520 . 1 . 1 56 56 HIS HA H 1 4.156700142 0.01020443106 . 1 . . . . A 582 HIS HA . 31200 1 521 . 1 . 1 56 56 HIS HB2 H 1 3.108567101 0.0100886764 . 2 . . . . A 582 HIS HB2 . 31200 1 522 . 1 . 1 56 56 HIS HD2 H 1 6.926764487 0.002778837356 . 1 . . . . A 582 HIS HD2 . 31200 1 523 . 1 . 1 56 56 HIS HE1 H 1 7.773037012 0.0004729154819 . 1 . . . . A 582 HIS HE1 . 31200 1 524 . 1 . 1 56 56 HIS C C 13 178.3289399 0.1251707499 . 1 . . . . A 582 HIS C . 31200 1 525 . 1 . 1 56 56 HIS CA C 13 59.62005659 0.07619634134 . 1 . . . . A 582 HIS CA . 31200 1 526 . 1 . 1 56 56 HIS CB C 13 29.58208954 0.03947118393 . 1 . . . . A 582 HIS CB . 31200 1 527 . 1 . 1 56 56 HIS CD2 C 13 120.6511618 0.00794117554 . 1 . . . . A 582 HIS CD2 . 31200 1 528 . 1 . 1 56 56 HIS CE1 C 13 138.0066066 0 . 1 . . . . A 582 HIS CE1 . 31200 1 529 . 1 . 1 56 56 HIS N N 15 117.8613371 0.331193365 . 1 . . . . A 582 HIS N . 31200 1 530 . 1 . 1 57 57 ARG H H 1 8.176373506 0.01381401582 . 1 . . . . A 583 ARG H . 31200 1 531 . 1 . 1 57 57 ARG HA H 1 3.947083933 0.004569491625 . 1 . . . . A 583 ARG HA . 31200 1 532 . 1 . 1 57 57 ARG HB2 H 1 1.775735294 0.01679331434 . 2 . . . . A 583 ARG HB2 . 31200 1 533 . 1 . 1 57 57 ARG HB3 H 1 1.922684773 0.01350440772 . 2 . . . . A 583 ARG HB3 . 31200 1 534 . 1 . 1 57 57 ARG HG2 H 1 1.667557665 0.009434877752 . 2 . . . . A 583 ARG HG2 . 31200 1 535 . 1 . 1 57 57 ARG HD2 H 1 3.183811007 0.008317468347 . 2 . . . . A 583 ARG HD2 . 31200 1 536 . 1 . 1 57 57 ARG C C 13 177.9169124 0.08174246634 . 1 . . . . A 583 ARG C . 31200 1 537 . 1 . 1 57 57 ARG CA C 13 57.94357592 0.05102695854 . 1 . . . . A 583 ARG CA . 31200 1 538 . 1 . 1 57 57 ARG CB C 13 29.39697904 0.04625525319 . 1 . . . . A 583 ARG CB . 31200 1 539 . 1 . 1 57 57 ARG CG C 13 26.48543207 0.1019482237 . 1 . . . . A 583 ARG CG . 31200 1 540 . 1 . 1 57 57 ARG CD C 13 42.69973609 0.04077249382 . 1 . . . . A 583 ARG CD . 31200 1 541 . 1 . 1 57 57 ARG N N 15 120.1681026 0.2560951663 . 1 . . . . A 583 ARG N . 31200 1 542 . 1 . 1 58 58 ASP H H 1 7.662556772 0.00943918291 . 1 . . . . A 584 ASP H . 31200 1 543 . 1 . 1 58 58 ASP HA H 1 5.103723105 0.005995757464 . 1 . . . . A 584 ASP HA . 31200 1 544 . 1 . 1 58 58 ASP HB2 H 1 2.670542311 0.002964067354 . 2 . . . . A 584 ASP HB2 . 31200 1 545 . 1 . 1 58 58 ASP HB3 H 1 2.777524656 0.01113765994 . 2 . . . . A 584 ASP HB3 . 31200 1 546 . 1 . 1 58 58 ASP C C 13 176.831944 0.08089046955 . 1 . . . . A 584 ASP C . 31200 1 547 . 1 . 1 58 58 ASP CA C 13 54.51669209 0.06446499982 . 1 . . . . A 584 ASP CA . 31200 1 548 . 1 . 1 58 58 ASP CB C 13 43.90675337 0.01400513069 . 1 . . . . A 584 ASP CB . 31200 1 549 . 1 . 1 58 58 ASP N N 15 115.5566209 0.2266549599 . 1 . . . . A 584 ASP N . 31200 1 550 . 1 . 1 59 59 TRP H H 1 7.73439191 0.01712897924 . 1 . . . . A 585 TRP H . 31200 1 551 . 1 . 1 59 59 TRP HA H 1 4.971060398 0.01550345965 . 1 . . . . A 585 TRP HA . 31200 1 552 . 1 . 1 59 59 TRP HB2 H 1 3.25944039 0.00627221987 . 2 . . . . A 585 TRP HB2 . 31200 1 553 . 1 . 1 59 59 TRP HB3 H 1 3.594312376 0.01217981195 . 2 . . . . A 585 TRP HB3 . 31200 1 554 . 1 . 1 59 59 TRP HD1 H 1 7.105259176 0.007366936523 . 1 . . . . A 585 TRP HD1 . 31200 1 555 . 1 . 1 59 59 TRP HE1 H 1 9.740174871 0.003156994369 . 1 . . . . A 585 TRP HE1 . 31200 1 556 . 1 . 1 59 59 TRP HE3 H 1 8.165043952 0 . 1 . . . . A 585 TRP HE3 . 31200 1 557 . 1 . 1 59 59 TRP HZ2 H 1 7.155905714 0.02123338073 . 1 . . . . A 585 TRP HZ2 . 31200 1 558 . 1 . 1 59 59 TRP HZ3 H 1 7.237887381 0 . 1 . . . . A 585 TRP HZ3 . 31200 1 559 . 1 . 1 59 59 TRP HH2 H 1 7.216513037 0.005382519622 . 1 . . . . A 585 TRP HH2 . 31200 1 560 . 1 . 1 59 59 TRP C C 13 177.1853666 0.05214528055 . 1 . . . . A 585 TRP C . 31200 1 561 . 1 . 1 59 59 TRP CA C 13 60.16899067 0.09316925004 . 1 . . . . A 585 TRP CA . 31200 1 562 . 1 . 1 59 59 TRP CB C 13 30.55506363 0.06894977885 . 1 . . . . A 585 TRP CB . 31200 1 563 . 1 . 1 59 59 TRP CD1 C 13 127.2364474 0.02649608891 . 1 . . . . A 585 TRP CD1 . 31200 1 564 . 1 . 1 59 59 TRP CE3 C 13 121.9384838 0 . 1 . . . . A 585 TRP CE3 . 31200 1 565 . 1 . 1 59 59 TRP CZ2 C 13 114.8709583 0.08112445384 . 1 . . . . A 585 TRP CZ2 . 31200 1 566 . 1 . 1 59 59 TRP CZ3 C 13 122.0888065 0 . 1 . . . . A 585 TRP CZ3 . 31200 1 567 . 1 . 1 59 59 TRP CH2 C 13 124.9470012 0 . 1 . . . . A 585 TRP CH2 . 31200 1 568 . 1 . 1 59 59 TRP N N 15 122.2840602 0.2618937428 . 1 . . . . A 585 TRP N . 31200 1 569 . 1 . 1 59 59 TRP NE1 N 15 127.3031084 0.06694716347 . 1 . . . . A 585 TRP NE1 . 31200 1 570 . 1 . 1 60 60 GLU H H 1 8.52452345 0.04213559102 . 1 . . . . A 586 GLU H . 31200 1 571 . 1 . 1 60 60 GLU HA H 1 3.90065158 0.00690943934 . 1 . . . . A 586 GLU HA . 31200 1 572 . 1 . 1 60 60 GLU HB2 H 1 2.132122853 0.0103966655 . 2 . . . . A 586 GLU HB2 . 31200 1 573 . 1 . 1 60 60 GLU HB3 H 1 2.206104469 0.004950501913 . 2 . . . . A 586 GLU HB3 . 31200 1 574 . 1 . 1 60 60 GLU HG2 H 1 2.374146451 0.007210418056 . 2 . . . . A 586 GLU HG2 . 31200 1 575 . 1 . 1 60 60 GLU C C 13 177.4793339 0.03032121534 . 1 . . . . A 586 GLU C . 31200 1 576 . 1 . 1 60 60 GLU CA C 13 60.02119801 0.05544878142 . 1 . . . . A 586 GLU CA . 31200 1 577 . 1 . 1 60 60 GLU CB C 13 28.84216908 0.04619098703 . 1 . . . . A 586 GLU CB . 31200 1 578 . 1 . 1 60 60 GLU CG C 13 36.04346711 0.0278183175 . 1 . . . . A 586 GLU CG . 31200 1 579 . 1 . 1 60 60 GLU N N 15 119.3666528 0.3842717558 . 1 . . . . A 586 GLU N . 31200 1 580 . 1 . 1 61 61 LYS H H 1 7.660410487 0.01208275505 . 1 . . . . A 587 LYS H . 31200 1 581 . 1 . 1 61 61 LYS HA H 1 4.388752649 0.004088408413 . 1 . . . . A 587 LYS HA . 31200 1 582 . 1 . 1 61 61 LYS HB2 H 1 2.035152184 0.003823265958 . 2 . . . . A 587 LYS HB2 . 31200 1 583 . 1 . 1 61 61 LYS HG2 H 1 1.49643474 0.005623054271 . 2 . . . . A 587 LYS HG2 . 31200 1 584 . 1 . 1 61 61 LYS HG3 H 1 1.617094627 0.00506721245 . 2 . . . . A 587 LYS HG3 . 31200 1 585 . 1 . 1 61 61 LYS HD2 H 1 1.886342767 0.006343487918 . 2 . . . . A 587 LYS HD2 . 31200 1 586 . 1 . 1 61 61 LYS HD3 H 1 1.901923595 0.00867916688 . 2 . . . . A 587 LYS HD3 . 31200 1 587 . 1 . 1 61 61 LYS HE2 H 1 3.140018115 0.001720774054 . 2 . . . . A 587 LYS HE2 . 31200 1 588 . 1 . 1 61 61 LYS C C 13 179.2842268 0.09166887885 . 1 . . . . A 587 LYS C . 31200 1 589 . 1 . 1 61 61 LYS CA C 13 58.31210668 0.07037903764 . 1 . . . . A 587 LYS CA . 31200 1 590 . 1 . 1 61 61 LYS CB C 13 33.5571439 0.0430540575 . 1 . . . . A 587 LYS CB . 31200 1 591 . 1 . 1 61 61 LYS CG C 13 25.12839598 0.03190972209 . 1 . . . . A 587 LYS CG . 31200 1 592 . 1 . 1 61 61 LYS CD C 13 29.43003508 0.04894958867 . 1 . . . . A 587 LYS CD . 31200 1 593 . 1 . 1 61 61 LYS CE C 13 42.20405478 0.01901129944 . 1 . . . . A 587 LYS CE . 31200 1 594 . 1 . 1 61 61 LYS N N 15 116.6429456 0.2186698304 . 1 . . . . A 587 LYS N . 31200 1 595 . 1 . 1 62 62 HIS H H 1 9.456572481 0.01463625318 . 1 . . . . A 588 HIS H . 31200 1 596 . 1 . 1 62 62 HIS HA H 1 4.612478049 0.006208310893 . 1 . . . . A 588 HIS HA . 31200 1 597 . 1 . 1 62 62 HIS HB2 H 1 3.296986205 0.004959380596 . 2 . . . . A 588 HIS HB2 . 31200 1 598 . 1 . 1 62 62 HIS HB3 H 1 3.523861758 0.01382922871 . 2 . . . . A 588 HIS HB3 . 31200 1 599 . 1 . 1 62 62 HIS HD2 H 1 7.225720236 0.005425937576 . 1 . . . . A 588 HIS HD2 . 31200 1 600 . 1 . 1 62 62 HIS HE1 H 1 8.155620499 0.005323369172 . 1 . . . . A 588 HIS HE1 . 31200 1 601 . 1 . 1 62 62 HIS C C 13 177.880641 0.04736798798 . 1 . . . . A 588 HIS C . 31200 1 602 . 1 . 1 62 62 HIS CA C 13 58.60756587 0.06577502277 . 1 . . . . A 588 HIS CA . 31200 1 603 . 1 . 1 62 62 HIS CB C 13 29.89879122 0.04665208128 . 1 . . . . A 588 HIS CB . 31200 1 604 . 1 . 1 62 62 HIS CD2 C 13 126.9092403 0.06238217971 . 1 . . . . A 588 HIS CD2 . 31200 1 605 . 1 . 1 62 62 HIS CE1 C 13 139.7069826 0.01404388026 . 1 . . . . A 588 HIS CE1 . 31200 1 606 . 1 . 1 62 62 HIS N N 15 119.5887877 0.2374191166 . 1 . . . . A 588 HIS N . 31200 1 607 . 1 . 1 63 63 HIS H H 1 8.608096523 0.026497376 . 1 . . . . A 589 HIS H . 31200 1 608 . 1 . 1 63 63 HIS HA H 1 3.224576165 0.005634521956 . 1 . . . . A 589 HIS HA . 31200 1 609 . 1 . 1 63 63 HIS HB2 H 1 0.7894361279 0.005952216367 . 2 . . . . A 589 HIS HB2 . 31200 1 610 . 1 . 1 63 63 HIS HB3 H 1 2.035086406 0.006379707847 . 2 . . . . A 589 HIS HB3 . 31200 1 611 . 1 . 1 63 63 HIS HD2 H 1 6.646600539 0.01112763108 . 1 . . . . A 589 HIS HD2 . 31200 1 612 . 1 . 1 63 63 HIS HE1 H 1 7.861947237 0.003248089924 . 1 . . . . A 589 HIS HE1 . 31200 1 613 . 1 . 1 63 63 HIS C C 13 175.3813913 0 . 1 . . . . A 589 HIS C . 31200 1 614 . 1 . 1 63 63 HIS CA C 13 58.67262037 0.0707522806 . 1 . . . . A 589 HIS CA . 31200 1 615 . 1 . 1 63 63 HIS CB C 13 25.76653751 0.05133700483 . 1 . . . . A 589 HIS CB . 31200 1 616 . 1 . 1 63 63 HIS CD2 C 13 121.7349318 0 . 1 . . . . A 589 HIS CD2 . 31200 1 617 . 1 . 1 63 63 HIS CE1 C 13 137.3570696 0.009898863772 . 1 . . . . A 589 HIS CE1 . 31200 1 618 . 1 . 1 63 63 HIS N N 15 114.7406294 0.2319264709 . 1 . . . . A 589 HIS N . 31200 1 619 . 1 . 1 64 64 HIS H H 1 6.407129905 0.008636557304 . 1 . . . . A 590 HIS H . 31200 1 620 . 1 . 1 64 64 HIS HA H 1 3.939661902 0.006869575711 . 1 . . . . A 590 HIS HA . 31200 1 621 . 1 . 1 64 64 HIS HB2 H 1 2.783709511 0.007388878101 . 2 . . . . A 590 HIS HB2 . 31200 1 622 . 1 . 1 64 64 HIS HB3 H 1 3.018501425 0.005640914835 . 2 . . . . A 590 HIS HB3 . 31200 1 623 . 1 . 1 64 64 HIS HD2 H 1 7.077580177 0.008626963478 . 1 . . . . A 590 HIS HD2 . 31200 1 624 . 1 . 1 64 64 HIS HE1 H 1 7.928889453 0 . 1 . . . . A 590 HIS HE1 . 31200 1 625 . 1 . 1 64 64 HIS C C 13 176.1361303 0.04170773829 . 1 . . . . A 590 HIS C . 31200 1 626 . 1 . 1 64 64 HIS CA C 13 58.16086966 0.09921940949 . 1 . . . . A 590 HIS CA . 31200 1 627 . 1 . 1 64 64 HIS CB C 13 30.85185502 0.07050580606 . 1 . . . . A 590 HIS CB . 31200 1 628 . 1 . 1 64 64 HIS CD2 C 13 120.0341775 0.06205871433 . 1 . . . . A 590 HIS CD2 . 31200 1 629 . 1 . 1 64 64 HIS CE1 C 13 138.533962 0 . 1 . . . . A 590 HIS CE1 . 31200 1 630 . 1 . 1 64 64 HIS N N 15 114.4092021 0.2690400072 . 1 . . . . A 590 HIS N . 31200 1 631 . 1 . 1 65 65 VAL H H 1 7.323321796 0.008122375511 . 1 . . . . A 591 VAL H . 31200 1 632 . 1 . 1 65 65 VAL HA H 1 4.477909133 0.005145050189 . 1 . . . . A 591 VAL HA . 31200 1 633 . 1 . 1 65 65 VAL HB H 1 2.418869629 0.01156164084 . 1 . . . . A 591 VAL HB . 31200 1 634 . 1 . 1 65 65 VAL HG11 H 1 0.8890129758 0.009405899309 . 2 . . . . A 591 VAL HG11 . 31200 1 635 . 1 . 1 65 65 VAL HG12 H 1 0.8890129758 0.009405899309 . 2 . . . . A 591 VAL HG12 . 31200 1 636 . 1 . 1 65 65 VAL HG13 H 1 0.8890129758 0.009405899309 . 2 . . . . A 591 VAL HG13 . 31200 1 637 . 1 . 1 65 65 VAL HG21 H 1 0.9676304365 0.005409170298 . 2 . . . . A 591 VAL HG21 . 31200 1 638 . 1 . 1 65 65 VAL HG22 H 1 0.9676304365 0.005409170298 . 2 . . . . A 591 VAL HG22 . 31200 1 639 . 1 . 1 65 65 VAL HG23 H 1 0.9676304365 0.005409170298 . 2 . . . . A 591 VAL HG23 . 31200 1 640 . 1 . 1 65 65 VAL C C 13 174.9886365 0.06907710132 . 1 . . . . A 591 VAL C . 31200 1 641 . 1 . 1 65 65 VAL CA C 13 60.39432376 0.04854028117 . 1 . . . . A 591 VAL CA . 31200 1 642 . 1 . 1 65 65 VAL CB C 13 32.65491511 0.06061466487 . 1 . . . . A 591 VAL CB . 31200 1 643 . 1 . 1 65 65 VAL CG1 C 13 21.323784 0.02347895145 . 2 . . . . A 591 VAL CG1 . 31200 1 644 . 1 . 1 65 65 VAL CG2 C 13 19.3034678 0.03334326594 . 2 . . . . A 591 VAL CG2 . 31200 1 645 . 1 . 1 65 65 VAL N N 15 109.3552926 0.2387538517 . 1 . . . . A 591 VAL N . 31200 1 646 . 1 . 1 66 66 CYS H H 1 7.025110259 0.009992413029 . 1 . . . . A 592 CYS H . 31200 1 647 . 1 . 1 66 66 CYS HA H 1 3.844212532 0.007177078608 . 1 . . . . A 592 CYS HA . 31200 1 648 . 1 . 1 66 66 CYS HB2 H 1 1.836648105 0.006848808521 . 2 . . . . A 592 CYS HB2 . 31200 1 649 . 1 . 1 66 66 CYS HB3 H 1 2.518962733 0.006847666659 . 2 . . . . A 592 CYS HB3 . 31200 1 650 . 1 . 1 66 66 CYS C C 13 175.8666264 0.02331739547 . 1 . . . . A 592 CYS C . 31200 1 651 . 1 . 1 66 66 CYS CA C 13 61.42829417 0.06151645312 . 1 . . . . A 592 CYS CA . 31200 1 652 . 1 . 1 66 66 CYS CB C 13 29.45242809 0.04121941898 . 1 . . . . A 592 CYS CB . 31200 1 653 . 1 . 1 66 66 CYS N N 15 125.7537894 0.2185984801 . 1 . . . . A 592 CYS N . 31200 1 654 . 1 . 1 67 67 GLY H H 1 8.313477507 0.004770644582 . 1 . . . . A 593 GLY H . 31200 1 655 . 1 . 1 67 67 GLY HA2 H 1 3.953201562 0.003735616461 . 2 . . . . A 593 GLY HA2 . 31200 1 656 . 1 . 1 67 67 GLY HA3 H 1 4.206920427 0.0027811634 . 2 . . . . A 593 GLY HA3 . 31200 1 657 . 1 . 1 67 67 GLY C C 13 174.6863212 0.01337132635 . 1 . . . . A 593 GLY C . 31200 1 658 . 1 . 1 67 67 GLY CA C 13 45.69612519 0.04656814673 . 1 . . . . A 593 GLY CA . 31200 1 659 . 1 . 1 67 67 GLY N N 15 114.1144271 0.2445843255 . 1 . . . . A 593 GLY N . 31200 1 660 . 1 . 1 68 68 GLN H H 1 8.196765824 0.01239526444 . 1 . . . . A 594 GLN H . 31200 1 661 . 1 . 1 68 68 GLN HA H 1 4.417753683 0.003037596372 . 1 . . . . A 594 GLN HA . 31200 1 662 . 1 . 1 68 68 GLN HB2 H 1 2.006091305 0.001341006663 . 2 . . . . A 594 GLN HB2 . 31200 1 663 . 1 . 1 68 68 GLN HB3 H 1 2.199072678 0.003527473055 . 2 . . . . A 594 GLN HB3 . 31200 1 664 . 1 . 1 68 68 GLN HG2 H 1 2.38618717 0 . 2 . . . . A 594 GLN HG2 . 31200 1 665 . 1 . 1 68 68 GLN C C 13 176.1618397 0.004650384302 . 1 . . . . A 594 GLN C . 31200 1 666 . 1 . 1 68 68 GLN CA C 13 55.99367781 0.03338950395 . 1 . . . . A 594 GLN CA . 31200 1 667 . 1 . 1 68 68 GLN CB C 13 29.50095347 0.0570777371 . 1 . . . . A 594 GLN CB . 31200 1 668 . 1 . 1 68 68 GLN CG C 13 33.67305557 0.01540901545 . 1 . . . . A 594 GLN CG . 31200 1 669 . 1 . 1 68 68 GLN N N 15 119.1300442 0.3104685011 . 1 . . . . A 594 GLN N . 31200 1 670 . 1 . 1 69 69 SER H H 1 8.45342644 0.006175498145 . 1 . . . . A 595 SER H . 31200 1 671 . 1 . 1 69 69 SER HA H 1 4.498423156 0.005474257315 . 1 . . . . A 595 SER HA . 31200 1 672 . 1 . 1 69 69 SER HB2 H 1 3.908084039 0.01290376305 . 2 . . . . A 595 SER HB2 . 31200 1 673 . 1 . 1 69 69 SER C C 13 174.4691307 0.004228018901 . 1 . . . . A 595 SER C . 31200 1 674 . 1 . 1 69 69 SER CA C 13 58.57207947 0.07268403227 . 1 . . . . A 595 SER CA . 31200 1 675 . 1 . 1 69 69 SER CB C 13 63.77411282 0.01221115534 . 1 . . . . A 595 SER CB . 31200 1 676 . 1 . 1 69 69 SER N N 15 116.4155554 0.2183320344 . 1 . . . . A 595 SER N . 31200 1 677 . 1 . 1 70 70 LEU H H 1 8.253047713 0.0107398421 . 1 . . . . A 596 LEU H . 31200 1 678 . 1 . 1 70 70 LEU HA H 1 4.434241293 0.002946366085 . 1 . . . . A 596 LEU HA . 31200 1 679 . 1 . 1 70 70 LEU HB2 H 1 1.692635759 0.004233028866 . 2 . . . . A 596 LEU HB2 . 31200 1 680 . 1 . 1 70 70 LEU HG H 1 1.692864138 0.003479384964 . 1 . . . . A 596 LEU HG . 31200 1 681 . 1 . 1 70 70 LEU HD11 H 1 0.9245013249 0.003453617466 . 2 . . . . A 596 LEU HD11 . 31200 1 682 . 1 . 1 70 70 LEU HD12 H 1 0.9245013249 0.003453617466 . 2 . . . . A 596 LEU HD12 . 31200 1 683 . 1 . 1 70 70 LEU HD13 H 1 0.9245013249 0.003453617466 . 2 . . . . A 596 LEU HD13 . 31200 1 684 . 1 . 1 70 70 LEU HD21 H 1 0.9892992955 0.006721043616 . 2 . . . . A 596 LEU HD21 . 31200 1 685 . 1 . 1 70 70 LEU HD22 H 1 0.9892992955 0.006721043616 . 2 . . . . A 596 LEU HD22 . 31200 1 686 . 1 . 1 70 70 LEU HD23 H 1 0.9892992955 0.006721043616 . 2 . . . . A 596 LEU HD23 . 31200 1 687 . 1 . 1 70 70 LEU C C 13 176.415274 0.004313241525 . 1 . . . . A 596 LEU C . 31200 1 688 . 1 . 1 70 70 LEU CA C 13 55.3041062 0.02904066633 . 1 . . . . A 596 LEU CA . 31200 1 689 . 1 . 1 70 70 LEU CB C 13 42.35699981 0.03039591091 . 1 . . . . A 596 LEU CB . 31200 1 690 . 1 . 1 70 70 LEU CG C 13 26.98347816 0.04619380691 . 1 . . . . A 596 LEU CG . 31200 1 691 . 1 . 1 70 70 LEU CD1 C 13 23.46401302 0.02388709961 . 2 . . . . A 596 LEU CD1 . 31200 1 692 . 1 . 1 70 70 LEU CD2 C 13 25.17337916 0.04264984319 . 2 . . . . A 596 LEU CD2 . 31200 1 693 . 1 . 1 70 70 LEU N N 15 124.4247157 0.2921370257 . 1 . . . . A 596 LEU N . 31200 1 694 . 1 . 1 71 71 GLN H H 1 7.890662991 0.004155826113 . 1 . . . . A 597 GLN H . 31200 1 695 . 1 . 1 71 71 GLN HA H 1 4.189709346 0.0009278750545 . 1 . . . . A 597 GLN HA . 31200 1 696 . 1 . 1 71 71 GLN HB2 H 1 1.939692884 0.004497170619 . 2 . . . . A 597 GLN HB2 . 31200 1 697 . 1 . 1 71 71 GLN HB3 H 1 2.136828701 0.001128463026 . 2 . . . . A 597 GLN HB3 . 31200 1 698 . 1 . 1 71 71 GLN HG2 H 1 2.31740776 0.0003968231332 . 2 . . . . A 597 GLN HG2 . 31200 1 699 . 1 . 1 71 71 GLN CA C 13 57.32991189 0.03029721923 . 1 . . . . A 597 GLN CA . 31200 1 700 . 1 . 1 71 71 GLN CB C 13 30.56974278 0.03552581587 . 1 . . . . A 597 GLN CB . 31200 1 701 . 1 . 1 71 71 GLN CG C 13 34.28635156 0.03802685504 . 1 . . . . A 597 GLN CG . 31200 1 702 . 1 . 1 71 71 GLN N N 15 125.5224708 0.2851605937 . 1 . . . . A 597 GLN N . 31200 1 stop_ save_