data_52806 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52806 _Entry.Title ; Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with danusertib ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-09 _Entry.Accession_date 2025-01-09 _Entry.Last_release_date 2025-01-10 _Entry.Original_release_date 2025-01-10 _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 _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 Judith Habazettl . M. . 0000-0002-7976-768X 52806 2 Johannes Paladini . . . 0000-0001-7920-2219 52806 3 Rajesh Sonti . . . 0000-0001-7631-5605 52806 4 Ines Hertel . . . . 52806 5 Stephan Grzesiek . . . 0000-0003-1998-4225 52806 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum University Basel' . 52806 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52806 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 170 52806 '1H chemical shifts' 170 52806 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 . . 2025-09-05 . original BMRB . 52806 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52797 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with nilotinib' 52806 BMRB 52798 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with ponatinib' 52806 BMRB 52799 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with rebastinib' 52806 BMRB 52800 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with bafetinib' 52806 BMRB 52802 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD180970' 52806 BMRB 52803 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with axitinib' 52806 BMRB 52804 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with dasatinib' 52806 BMRB 52805 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with staurosporine' 52806 BMRB 52807 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with tozasertib' 52806 BMRB 52808 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with bosutinib' 52806 BMRB 52809 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with AMP-PNP' 52806 BMRB 52810 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD16632' 52806 BMRB 52811 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52812 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with ponatinib' 52806 BMRB 52813 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52806 BMRB 52814 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with axitinib' 52806 BMRB 52815 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with rebastinib' 52806 BMRB 52816 'Abl 1b isoform Getekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with danusertib' 52806 BMRB 52817 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) in complex with AMP-PNP' 52806 BMRB 52818 'Abl 1b isoform Gatekeeper (T334I) SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52819 'Abl 1b isoform K313E SH3-SH2-KD (aa 83-534) in complex with imatinib' 52806 BMRB 52820 'Abl 1b isoform P242EP249E SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52821 'Abl 1b isoform P242EP249E SH3-SH2-KD (aa 83-534) in complex with imatinib' 52806 BMRB 52822 'Abl 1b isoform P242EP249E SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52806 BMRB 52823 'Abl 1b isoform E117K-K313E SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52824 'Abl 1b isoform E117K-K313E SH3-SH2-KD (aa 83-534) in complex with imatinib' 52806 BMRB 52825 'Abl 1b isoform E117K-K313E SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52806 BMRB 52831 'Abl 1b isoform D382N pS69 myristoylated Cap-SH3-SH2-KD (aa 2-531) apo' 52806 BMRB 52832 'Abl 1b isoform D382N pS69 myristoiyated Cap-SH3-SH2-KD (aa 2-531) in complex with imatinib' 52806 BMRB 52833 'Abl 1b isoform D382N myristoylated Cap-SH3-SH2-KD (aa 2-531) apo, dephosphorylated' 52806 BMRB 52834 'Abl 1b isoform D382N myristoylated Cap-SH3-SH2-KD (aa 2-531) in complex with imatinib; dephosphorylated' 52806 BMRB 52835 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with Src inhibitor-1' 52806 BMRB 52836 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with Src inhibitor-1 and asciminib' 52806 BMRB 52837 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with ponatinib and GNF-5' 52806 BMRB 52838 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with imatinib and GNF-5' 52806 BMRB 52839 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with dasatinib and GNF-5' 52806 BMRB 52840 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with dasatinib and asciminib' 52806 BMRB 52841 'Abl 1b isoform wild type KD (aa 249-534) in complex with imatinib' 52806 BMRB 52842 'Abl 1b isoform wild type KD (aa 249-534) in complex with dasatinib' 52806 BMRB 52843 'Abl 1b isoform wild type KD (aa 249-534) apo' 52806 BMRB 52844 'Abl 1b isoform wild type KD (aa 249-534) in complex with asciminib' 52806 BMRB 52845 'Abl 1b isoform wild type SH3 (aa 83-139) apo' 52806 BMRB 52846 'Abl 1b isoform wild type SH2 (aa 138-247) apo' 52806 BMRB 52849 'Abl 1b isoform T231R SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52850 'Abl 1b isoform T231R SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52806 BMRB 52851 'Abl 1b isoform T231R SH3-SH2-KD (aa 83-534) in complex with imatinib' 52806 BMRB 52852 'Abl 1b isoform T231R SH3-SH2-KD (aa 83-534) in complex with imatinib and GNF-5' 52806 BMRB 52853 'Abl 1b isoform I164E SH3-SH2-KD (aa 83-534) apo' 52806 BMRB 52854 'Abl 1b isoform I164E SH3-SH2-KD (aa 83-534) in complex with GNF-5' 52806 BMRB 52855 'Abl 1b isoform I164E SH3-SH2-KD (aa 83-534) in complex with imatinib and GNF-5' 52806 BMRB 52856 'Abl 1b isoform I164E SH3-SH2-KD (aa 83-534) in complex with imatinib' 52806 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52806 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 29319304 _Citation.DOI 10.1021/jacs.7b12430 _Citation.Full_citation . _Citation.Title ; ATP Site Ligands Determine the Assembly State of the Abelson Kinase Regulatory Core via the Activation Loop Conformation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 140 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1863 _Citation.Page_last 1869 _Citation.Year 2018 _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 Rajesh Sonti R. . . . 52806 1 2 Ines Hertel-Hering I. . . . 52806 1 3 'Allan Joaquim' Lamontanara A. J. . . 52806 1 4 Oliver Hantschel O. . . . 52806 1 5 Stephan Grzesiek S. . . . 52806 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52806 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38588001 _Citation.DOI 10.7554/eLife.92324 _Citation.Full_citation . _Citation.Title ; The molecular basis of Abelson kinase regulation by its aI-helix. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Johannes Paladini J. . . . 52806 2 2 Annalena Maier A. . . . 52806 2 3 'Judith Maria' Habazettl J. M. . . 52806 2 4 Ines Hertel I. . . . 52806 2 5 Rajesh Sonti R. . . . 52806 2 6 Stephan Grzesiek S. . . . 52806 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52806 _Assembly.ID 1 _Assembly.Name 'SH3SH2KD(83-534) in complex with danusertib' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 52171.13 _Assembly.Enzyme_commission_number 2.7.10.2 _Assembly.Details 'ABL1 regulatory core SH3-SH2-Kinase domain (83-534) in complex with danusertib' _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 SH3SH2KD 1 $entity_1 . . yes native no no . 'catalytic unit' . 52806 1 2 627 2 $entity_627 . . no native no no . 'kinase inhibitor' . 52806 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2fo0 . . X-ray 2.27 'Abl N-CAP, with myristic acid and P16' . 52806 1 yes PDB 2v7a . . X-ray 2.5 'Abl kinase domain in complex with danusertib' . 52806 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 52806 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibited tyrosin kinase' 52806 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52806 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPNLFVALYDFVASGDNTLS ITKGEKLRVLGYNHNGEWCE AQTKNGQGWVPSNYITPVNS LEKHSWYHGPVSRNAAEYLL SSGINGSFLVRESESSPGQR SISLRYEGRVYHYRINTASD GKLYVSSESRFNTLAELVHH HSTVADGLITTLHYPAPKRN KPTVYGVSPNYDKWEMERTD ITMKHKLGGGQYGEVYEGVW KKYSLTVAVKTLKEDTMEVE EFLKEAAVMKEIKHPNLVQL LGVCTREPPFYIITEFMTYG NLLDYLRECNRQEVNAVVLL YMATQISSAMEYLEKKNFIH RDLAARNCLVGENHLVKVAD FGLSRLMTGDTYTAHAGAKF PIKWTAPESLAYNKFSIKSD VWAFGVLLWEIATYGMSPYP GIDLSQVYELLEKDYRMERP EGCPEKVYELMRACWQWNPS DRPSFAEIHQAFETMFQESS ISDEVEKELGKQGV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'first two amino acids (GP) from cleavage site' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 454 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ABL1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' _Entity.Mutation . _Entity.EC_number 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 51696.57 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P00519 . ABL1_HUMAN . . . . . . . . . . . . . . 52806 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Apoptosis 52806 1 Autophagy 52806 1 'Cell adhesion' 52806 1 'DNA damage' 52806 1 'DNA repair' 52806 1 DNA-binding 52806 1 Endocytosis 52806 1 Kinase 52806 1 Transferase 52806 1 'Tyrosine-protein kinase' 52806 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 81 GLY . 52806 1 2 82 PRO . 52806 1 3 83 ASN . 52806 1 4 84 LEU . 52806 1 5 85 PHE . 52806 1 6 86 VAL . 52806 1 7 87 ALA . 52806 1 8 88 LEU . 52806 1 9 89 TYR . 52806 1 10 90 ASP . 52806 1 11 91 PHE . 52806 1 12 92 VAL . 52806 1 13 93 ALA . 52806 1 14 94 SER . 52806 1 15 95 GLY . 52806 1 16 96 ASP . 52806 1 17 97 ASN . 52806 1 18 98 THR . 52806 1 19 99 LEU . 52806 1 20 100 SER . 52806 1 21 101 ILE . 52806 1 22 102 THR . 52806 1 23 103 LYS . 52806 1 24 104 GLY . 52806 1 25 105 GLU . 52806 1 26 106 LYS . 52806 1 27 107 LEU . 52806 1 28 108 ARG . 52806 1 29 109 VAL . 52806 1 30 110 LEU . 52806 1 31 111 GLY . 52806 1 32 112 TYR . 52806 1 33 113 ASN . 52806 1 34 114 HIS . 52806 1 35 115 ASN . 52806 1 36 116 GLY . 52806 1 37 117 GLU . 52806 1 38 118 TRP . 52806 1 39 119 CYS . 52806 1 40 120 GLU . 52806 1 41 121 ALA . 52806 1 42 122 GLN . 52806 1 43 123 THR . 52806 1 44 124 LYS . 52806 1 45 125 ASN . 52806 1 46 126 GLY . 52806 1 47 127 GLN . 52806 1 48 128 GLY . 52806 1 49 129 TRP . 52806 1 50 130 VAL . 52806 1 51 131 PRO . 52806 1 52 132 SER . 52806 1 53 133 ASN . 52806 1 54 134 TYR . 52806 1 55 135 ILE . 52806 1 56 136 THR . 52806 1 57 137 PRO . 52806 1 58 138 VAL . 52806 1 59 139 ASN . 52806 1 60 140 SER . 52806 1 61 141 LEU . 52806 1 62 142 GLU . 52806 1 63 143 LYS . 52806 1 64 144 HIS . 52806 1 65 145 SER . 52806 1 66 146 TRP . 52806 1 67 147 TYR . 52806 1 68 148 HIS . 52806 1 69 149 GLY . 52806 1 70 150 PRO . 52806 1 71 151 VAL . 52806 1 72 152 SER . 52806 1 73 153 ARG . 52806 1 74 154 ASN . 52806 1 75 155 ALA . 52806 1 76 156 ALA . 52806 1 77 157 GLU . 52806 1 78 158 TYR . 52806 1 79 159 LEU . 52806 1 80 160 LEU . 52806 1 81 161 SER . 52806 1 82 162 SER . 52806 1 83 163 GLY . 52806 1 84 164 ILE . 52806 1 85 165 ASN . 52806 1 86 166 GLY . 52806 1 87 167 SER . 52806 1 88 168 PHE . 52806 1 89 169 LEU . 52806 1 90 170 VAL . 52806 1 91 171 ARG . 52806 1 92 172 GLU . 52806 1 93 173 SER . 52806 1 94 174 GLU . 52806 1 95 175 SER . 52806 1 96 176 SER . 52806 1 97 177 PRO . 52806 1 98 178 GLY . 52806 1 99 179 GLN . 52806 1 100 180 ARG . 52806 1 101 181 SER . 52806 1 102 182 ILE . 52806 1 103 183 SER . 52806 1 104 184 LEU . 52806 1 105 185 ARG . 52806 1 106 186 TYR . 52806 1 107 187 GLU . 52806 1 108 188 GLY . 52806 1 109 189 ARG . 52806 1 110 190 VAL . 52806 1 111 191 TYR . 52806 1 112 192 HIS . 52806 1 113 193 TYR . 52806 1 114 194 ARG . 52806 1 115 195 ILE . 52806 1 116 196 ASN . 52806 1 117 197 THR . 52806 1 118 198 ALA . 52806 1 119 199 SER . 52806 1 120 200 ASP . 52806 1 121 201 GLY . 52806 1 122 202 LYS . 52806 1 123 203 LEU . 52806 1 124 204 TYR . 52806 1 125 205 VAL . 52806 1 126 206 SER . 52806 1 127 207 SER . 52806 1 128 208 GLU . 52806 1 129 209 SER . 52806 1 130 210 ARG . 52806 1 131 211 PHE . 52806 1 132 212 ASN . 52806 1 133 213 THR . 52806 1 134 214 LEU . 52806 1 135 215 ALA . 52806 1 136 216 GLU . 52806 1 137 217 LEU . 52806 1 138 218 VAL . 52806 1 139 219 HIS . 52806 1 140 220 HIS . 52806 1 141 221 HIS . 52806 1 142 222 SER . 52806 1 143 223 THR . 52806 1 144 224 VAL . 52806 1 145 225 ALA . 52806 1 146 226 ASP . 52806 1 147 227 GLY . 52806 1 148 228 LEU . 52806 1 149 229 ILE . 52806 1 150 230 THR . 52806 1 151 231 THR . 52806 1 152 232 LEU . 52806 1 153 233 HIS . 52806 1 154 234 TYR . 52806 1 155 235 PRO . 52806 1 156 236 ALA . 52806 1 157 237 PRO . 52806 1 158 238 LYS . 52806 1 159 239 ARG . 52806 1 160 240 ASN . 52806 1 161 241 LYS . 52806 1 162 242 PRO . 52806 1 163 243 THR . 52806 1 164 244 VAL . 52806 1 165 245 TYR . 52806 1 166 246 GLY . 52806 1 167 247 VAL . 52806 1 168 248 SER . 52806 1 169 249 PRO . 52806 1 170 250 ASN . 52806 1 171 251 TYR . 52806 1 172 252 ASP . 52806 1 173 253 LYS . 52806 1 174 254 TRP . 52806 1 175 255 GLU . 52806 1 176 256 MET . 52806 1 177 257 GLU . 52806 1 178 258 ARG . 52806 1 179 259 THR . 52806 1 180 260 ASP . 52806 1 181 261 ILE . 52806 1 182 262 THR . 52806 1 183 263 MET . 52806 1 184 264 LYS . 52806 1 185 265 HIS . 52806 1 186 266 LYS . 52806 1 187 267 LEU . 52806 1 188 268 GLY . 52806 1 189 269 GLY . 52806 1 190 270 GLY . 52806 1 191 271 GLN . 52806 1 192 272 TYR . 52806 1 193 273 GLY . 52806 1 194 274 GLU . 52806 1 195 275 VAL . 52806 1 196 276 TYR . 52806 1 197 277 GLU . 52806 1 198 278 GLY . 52806 1 199 279 VAL . 52806 1 200 280 TRP . 52806 1 201 281 LYS . 52806 1 202 282 LYS . 52806 1 203 283 TYR . 52806 1 204 284 SER . 52806 1 205 285 LEU . 52806 1 206 286 THR . 52806 1 207 287 VAL . 52806 1 208 288 ALA . 52806 1 209 289 VAL . 52806 1 210 290 LYS . 52806 1 211 291 THR . 52806 1 212 292 LEU . 52806 1 213 293 LYS . 52806 1 214 294 GLU . 52806 1 215 295 ASP . 52806 1 216 296 THR . 52806 1 217 297 MET . 52806 1 218 298 GLU . 52806 1 219 299 VAL . 52806 1 220 300 GLU . 52806 1 221 301 GLU . 52806 1 222 302 PHE . 52806 1 223 303 LEU . 52806 1 224 304 LYS . 52806 1 225 305 GLU . 52806 1 226 306 ALA . 52806 1 227 307 ALA . 52806 1 228 308 VAL . 52806 1 229 309 MET . 52806 1 230 310 LYS . 52806 1 231 311 GLU . 52806 1 232 312 ILE . 52806 1 233 313 LYS . 52806 1 234 314 HIS . 52806 1 235 315 PRO . 52806 1 236 316 ASN . 52806 1 237 317 LEU . 52806 1 238 318 VAL . 52806 1 239 319 GLN . 52806 1 240 320 LEU . 52806 1 241 321 LEU . 52806 1 242 322 GLY . 52806 1 243 323 VAL . 52806 1 244 324 CYS . 52806 1 245 325 THR . 52806 1 246 326 ARG . 52806 1 247 327 GLU . 52806 1 248 328 PRO . 52806 1 249 329 PRO . 52806 1 250 330 PHE . 52806 1 251 331 TYR . 52806 1 252 332 ILE . 52806 1 253 333 ILE . 52806 1 254 334 THR . 52806 1 255 335 GLU . 52806 1 256 336 PHE . 52806 1 257 337 MET . 52806 1 258 338 THR . 52806 1 259 339 TYR . 52806 1 260 340 GLY . 52806 1 261 341 ASN . 52806 1 262 342 LEU . 52806 1 263 343 LEU . 52806 1 264 344 ASP . 52806 1 265 345 TYR . 52806 1 266 346 LEU . 52806 1 267 347 ARG . 52806 1 268 348 GLU . 52806 1 269 349 CYS . 52806 1 270 350 ASN . 52806 1 271 351 ARG . 52806 1 272 352 GLN . 52806 1 273 353 GLU . 52806 1 274 354 VAL . 52806 1 275 355 ASN . 52806 1 276 356 ALA . 52806 1 277 357 VAL . 52806 1 278 358 VAL . 52806 1 279 359 LEU . 52806 1 280 360 LEU . 52806 1 281 361 TYR . 52806 1 282 362 MET . 52806 1 283 363 ALA . 52806 1 284 364 THR . 52806 1 285 365 GLN . 52806 1 286 366 ILE . 52806 1 287 367 SER . 52806 1 288 368 SER . 52806 1 289 369 ALA . 52806 1 290 370 MET . 52806 1 291 371 GLU . 52806 1 292 372 TYR . 52806 1 293 373 LEU . 52806 1 294 374 GLU . 52806 1 295 375 LYS . 52806 1 296 376 LYS . 52806 1 297 377 ASN . 52806 1 298 378 PHE . 52806 1 299 379 ILE . 52806 1 300 380 HIS . 52806 1 301 381 ARG . 52806 1 302 382 ASP . 52806 1 303 383 LEU . 52806 1 304 384 ALA . 52806 1 305 385 ALA . 52806 1 306 386 ARG . 52806 1 307 387 ASN . 52806 1 308 388 CYS . 52806 1 309 389 LEU . 52806 1 310 390 VAL . 52806 1 311 391 GLY . 52806 1 312 392 GLU . 52806 1 313 393 ASN . 52806 1 314 394 HIS . 52806 1 315 395 LEU . 52806 1 316 396 VAL . 52806 1 317 397 LYS . 52806 1 318 398 VAL . 52806 1 319 399 ALA . 52806 1 320 400 ASP . 52806 1 321 401 PHE . 52806 1 322 402 GLY . 52806 1 323 403 LEU . 52806 1 324 404 SER . 52806 1 325 405 ARG . 52806 1 326 406 LEU . 52806 1 327 407 MET . 52806 1 328 408 THR . 52806 1 329 409 GLY . 52806 1 330 410 ASP . 52806 1 331 411 THR . 52806 1 332 412 TYR . 52806 1 333 413 THR . 52806 1 334 414 ALA . 52806 1 335 415 HIS . 52806 1 336 416 ALA . 52806 1 337 417 GLY . 52806 1 338 418 ALA . 52806 1 339 419 LYS . 52806 1 340 420 PHE . 52806 1 341 421 PRO . 52806 1 342 422 ILE . 52806 1 343 423 LYS . 52806 1 344 424 TRP . 52806 1 345 425 THR . 52806 1 346 426 ALA . 52806 1 347 427 PRO . 52806 1 348 428 GLU . 52806 1 349 429 SER . 52806 1 350 430 LEU . 52806 1 351 431 ALA . 52806 1 352 432 TYR . 52806 1 353 433 ASN . 52806 1 354 434 LYS . 52806 1 355 435 PHE . 52806 1 356 436 SER . 52806 1 357 437 ILE . 52806 1 358 438 LYS . 52806 1 359 439 SER . 52806 1 360 440 ASP . 52806 1 361 441 VAL . 52806 1 362 442 TRP . 52806 1 363 443 ALA . 52806 1 364 444 PHE . 52806 1 365 445 GLY . 52806 1 366 446 VAL . 52806 1 367 447 LEU . 52806 1 368 448 LEU . 52806 1 369 449 TRP . 52806 1 370 450 GLU . 52806 1 371 451 ILE . 52806 1 372 452 ALA . 52806 1 373 453 THR . 52806 1 374 454 TYR . 52806 1 375 455 GLY . 52806 1 376 456 MET . 52806 1 377 457 SER . 52806 1 378 458 PRO . 52806 1 379 459 TYR . 52806 1 380 460 PRO . 52806 1 381 461 GLY . 52806 1 382 462 ILE . 52806 1 383 463 ASP . 52806 1 384 464 LEU . 52806 1 385 465 SER . 52806 1 386 466 GLN . 52806 1 387 467 VAL . 52806 1 388 468 TYR . 52806 1 389 469 GLU . 52806 1 390 470 LEU . 52806 1 391 471 LEU . 52806 1 392 472 GLU . 52806 1 393 473 LYS . 52806 1 394 474 ASP . 52806 1 395 475 TYR . 52806 1 396 476 ARG . 52806 1 397 477 MET . 52806 1 398 478 GLU . 52806 1 399 479 ARG . 52806 1 400 480 PRO . 52806 1 401 481 GLU . 52806 1 402 482 GLY . 52806 1 403 483 CYS . 52806 1 404 484 PRO . 52806 1 405 485 GLU . 52806 1 406 486 LYS . 52806 1 407 487 VAL . 52806 1 408 488 TYR . 52806 1 409 489 GLU . 52806 1 410 490 LEU . 52806 1 411 491 MET . 52806 1 412 492 ARG . 52806 1 413 493 ALA . 52806 1 414 494 CYS . 52806 1 415 495 TRP . 52806 1 416 496 GLN . 52806 1 417 497 TRP . 52806 1 418 498 ASN . 52806 1 419 499 PRO . 52806 1 420 500 SER . 52806 1 421 501 ASP . 52806 1 422 502 ARG . 52806 1 423 503 PRO . 52806 1 424 504 SER . 52806 1 425 505 PHE . 52806 1 426 506 ALA . 52806 1 427 507 GLU . 52806 1 428 508 ILE . 52806 1 429 509 HIS . 52806 1 430 510 GLN . 52806 1 431 511 ALA . 52806 1 432 512 PHE . 52806 1 433 513 GLU . 52806 1 434 514 THR . 52806 1 435 515 MET . 52806 1 436 516 PHE . 52806 1 437 517 GLN . 52806 1 438 518 GLU . 52806 1 439 519 SER . 52806 1 440 520 SER . 52806 1 441 521 ILE . 52806 1 442 522 SER . 52806 1 443 523 ASP . 52806 1 444 524 GLU . 52806 1 445 525 VAL . 52806 1 446 526 GLU . 52806 1 447 527 LYS . 52806 1 448 528 GLU . 52806 1 449 529 LEU . 52806 1 450 530 GLY . 52806 1 451 531 LYS . 52806 1 452 532 GLN . 52806 1 453 533 GLY . 52806 1 454 534 VAL . 52806 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 52806 1 . PRO 2 2 52806 1 . ASN 3 3 52806 1 . LEU 4 4 52806 1 . PHE 5 5 52806 1 . VAL 6 6 52806 1 . ALA 7 7 52806 1 . LEU 8 8 52806 1 . TYR 9 9 52806 1 . ASP 10 10 52806 1 . PHE 11 11 52806 1 . VAL 12 12 52806 1 . ALA 13 13 52806 1 . SER 14 14 52806 1 . GLY 15 15 52806 1 . ASP 16 16 52806 1 . ASN 17 17 52806 1 . THR 18 18 52806 1 . LEU 19 19 52806 1 . SER 20 20 52806 1 . ILE 21 21 52806 1 . THR 22 22 52806 1 . LYS 23 23 52806 1 . GLY 24 24 52806 1 . GLU 25 25 52806 1 . LYS 26 26 52806 1 . LEU 27 27 52806 1 . ARG 28 28 52806 1 . VAL 29 29 52806 1 . LEU 30 30 52806 1 . GLY 31 31 52806 1 . TYR 32 32 52806 1 . ASN 33 33 52806 1 . HIS 34 34 52806 1 . ASN 35 35 52806 1 . GLY 36 36 52806 1 . GLU 37 37 52806 1 . TRP 38 38 52806 1 . CYS 39 39 52806 1 . GLU 40 40 52806 1 . ALA 41 41 52806 1 . GLN 42 42 52806 1 . THR 43 43 52806 1 . LYS 44 44 52806 1 . ASN 45 45 52806 1 . GLY 46 46 52806 1 . GLN 47 47 52806 1 . GLY 48 48 52806 1 . TRP 49 49 52806 1 . VAL 50 50 52806 1 . PRO 51 51 52806 1 . SER 52 52 52806 1 . ASN 53 53 52806 1 . TYR 54 54 52806 1 . ILE 55 55 52806 1 . THR 56 56 52806 1 . PRO 57 57 52806 1 . VAL 58 58 52806 1 . ASN 59 59 52806 1 . SER 60 60 52806 1 . LEU 61 61 52806 1 . GLU 62 62 52806 1 . LYS 63 63 52806 1 . HIS 64 64 52806 1 . SER 65 65 52806 1 . TRP 66 66 52806 1 . TYR 67 67 52806 1 . HIS 68 68 52806 1 . GLY 69 69 52806 1 . PRO 70 70 52806 1 . VAL 71 71 52806 1 . SER 72 72 52806 1 . ARG 73 73 52806 1 . ASN 74 74 52806 1 . ALA 75 75 52806 1 . ALA 76 76 52806 1 . GLU 77 77 52806 1 . TYR 78 78 52806 1 . LEU 79 79 52806 1 . LEU 80 80 52806 1 . SER 81 81 52806 1 . SER 82 82 52806 1 . GLY 83 83 52806 1 . ILE 84 84 52806 1 . ASN 85 85 52806 1 . GLY 86 86 52806 1 . SER 87 87 52806 1 . PHE 88 88 52806 1 . LEU 89 89 52806 1 . VAL 90 90 52806 1 . ARG 91 91 52806 1 . GLU 92 92 52806 1 . SER 93 93 52806 1 . GLU 94 94 52806 1 . SER 95 95 52806 1 . SER 96 96 52806 1 . PRO 97 97 52806 1 . GLY 98 98 52806 1 . GLN 99 99 52806 1 . ARG 100 100 52806 1 . SER 101 101 52806 1 . ILE 102 102 52806 1 . SER 103 103 52806 1 . LEU 104 104 52806 1 . ARG 105 105 52806 1 . TYR 106 106 52806 1 . GLU 107 107 52806 1 . GLY 108 108 52806 1 . ARG 109 109 52806 1 . VAL 110 110 52806 1 . TYR 111 111 52806 1 . HIS 112 112 52806 1 . TYR 113 113 52806 1 . ARG 114 114 52806 1 . ILE 115 115 52806 1 . ASN 116 116 52806 1 . THR 117 117 52806 1 . ALA 118 118 52806 1 . SER 119 119 52806 1 . ASP 120 120 52806 1 . GLY 121 121 52806 1 . LYS 122 122 52806 1 . LEU 123 123 52806 1 . TYR 124 124 52806 1 . VAL 125 125 52806 1 . SER 126 126 52806 1 . SER 127 127 52806 1 . GLU 128 128 52806 1 . SER 129 129 52806 1 . ARG 130 130 52806 1 . PHE 131 131 52806 1 . ASN 132 132 52806 1 . THR 133 133 52806 1 . LEU 134 134 52806 1 . ALA 135 135 52806 1 . GLU 136 136 52806 1 . LEU 137 137 52806 1 . VAL 138 138 52806 1 . HIS 139 139 52806 1 . HIS 140 140 52806 1 . HIS 141 141 52806 1 . SER 142 142 52806 1 . THR 143 143 52806 1 . VAL 144 144 52806 1 . ALA 145 145 52806 1 . ASP 146 146 52806 1 . GLY 147 147 52806 1 . LEU 148 148 52806 1 . ILE 149 149 52806 1 . THR 150 150 52806 1 . THR 151 151 52806 1 . LEU 152 152 52806 1 . HIS 153 153 52806 1 . TYR 154 154 52806 1 . PRO 155 155 52806 1 . ALA 156 156 52806 1 . PRO 157 157 52806 1 . LYS 158 158 52806 1 . ARG 159 159 52806 1 . ASN 160 160 52806 1 . LYS 161 161 52806 1 . PRO 162 162 52806 1 . THR 163 163 52806 1 . VAL 164 164 52806 1 . TYR 165 165 52806 1 . GLY 166 166 52806 1 . VAL 167 167 52806 1 . SER 168 168 52806 1 . PRO 169 169 52806 1 . ASN 170 170 52806 1 . TYR 171 171 52806 1 . ASP 172 172 52806 1 . LYS 173 173 52806 1 . TRP 174 174 52806 1 . GLU 175 175 52806 1 . MET 176 176 52806 1 . GLU 177 177 52806 1 . ARG 178 178 52806 1 . THR 179 179 52806 1 . ASP 180 180 52806 1 . ILE 181 181 52806 1 . THR 182 182 52806 1 . MET 183 183 52806 1 . LYS 184 184 52806 1 . HIS 185 185 52806 1 . LYS 186 186 52806 1 . LEU 187 187 52806 1 . GLY 188 188 52806 1 . GLY 189 189 52806 1 . GLY 190 190 52806 1 . GLN 191 191 52806 1 . TYR 192 192 52806 1 . GLY 193 193 52806 1 . GLU 194 194 52806 1 . VAL 195 195 52806 1 . TYR 196 196 52806 1 . GLU 197 197 52806 1 . GLY 198 198 52806 1 . VAL 199 199 52806 1 . TRP 200 200 52806 1 . LYS 201 201 52806 1 . LYS 202 202 52806 1 . TYR 203 203 52806 1 . SER 204 204 52806 1 . LEU 205 205 52806 1 . THR 206 206 52806 1 . VAL 207 207 52806 1 . ALA 208 208 52806 1 . VAL 209 209 52806 1 . LYS 210 210 52806 1 . THR 211 211 52806 1 . LEU 212 212 52806 1 . LYS 213 213 52806 1 . GLU 214 214 52806 1 . ASP 215 215 52806 1 . THR 216 216 52806 1 . MET 217 217 52806 1 . GLU 218 218 52806 1 . VAL 219 219 52806 1 . GLU 220 220 52806 1 . GLU 221 221 52806 1 . PHE 222 222 52806 1 . LEU 223 223 52806 1 . LYS 224 224 52806 1 . GLU 225 225 52806 1 . ALA 226 226 52806 1 . ALA 227 227 52806 1 . VAL 228 228 52806 1 . MET 229 229 52806 1 . LYS 230 230 52806 1 . GLU 231 231 52806 1 . ILE 232 232 52806 1 . LYS 233 233 52806 1 . HIS 234 234 52806 1 . PRO 235 235 52806 1 . ASN 236 236 52806 1 . LEU 237 237 52806 1 . VAL 238 238 52806 1 . GLN 239 239 52806 1 . LEU 240 240 52806 1 . LEU 241 241 52806 1 . GLY 242 242 52806 1 . VAL 243 243 52806 1 . CYS 244 244 52806 1 . THR 245 245 52806 1 . ARG 246 246 52806 1 . GLU 247 247 52806 1 . PRO 248 248 52806 1 . PRO 249 249 52806 1 . PHE 250 250 52806 1 . TYR 251 251 52806 1 . ILE 252 252 52806 1 . ILE 253 253 52806 1 . THR 254 254 52806 1 . GLU 255 255 52806 1 . PHE 256 256 52806 1 . MET 257 257 52806 1 . THR 258 258 52806 1 . TYR 259 259 52806 1 . GLY 260 260 52806 1 . ASN 261 261 52806 1 . LEU 262 262 52806 1 . LEU 263 263 52806 1 . ASP 264 264 52806 1 . TYR 265 265 52806 1 . LEU 266 266 52806 1 . ARG 267 267 52806 1 . GLU 268 268 52806 1 . CYS 269 269 52806 1 . ASN 270 270 52806 1 . ARG 271 271 52806 1 . GLN 272 272 52806 1 . GLU 273 273 52806 1 . VAL 274 274 52806 1 . ASN 275 275 52806 1 . ALA 276 276 52806 1 . VAL 277 277 52806 1 . VAL 278 278 52806 1 . LEU 279 279 52806 1 . LEU 280 280 52806 1 . TYR 281 281 52806 1 . MET 282 282 52806 1 . ALA 283 283 52806 1 . THR 284 284 52806 1 . GLN 285 285 52806 1 . ILE 286 286 52806 1 . SER 287 287 52806 1 . SER 288 288 52806 1 . ALA 289 289 52806 1 . MET 290 290 52806 1 . GLU 291 291 52806 1 . TYR 292 292 52806 1 . LEU 293 293 52806 1 . GLU 294 294 52806 1 . LYS 295 295 52806 1 . LYS 296 296 52806 1 . ASN 297 297 52806 1 . PHE 298 298 52806 1 . ILE 299 299 52806 1 . HIS 300 300 52806 1 . ARG 301 301 52806 1 . ASP 302 302 52806 1 . LEU 303 303 52806 1 . ALA 304 304 52806 1 . ALA 305 305 52806 1 . ARG 306 306 52806 1 . ASN 307 307 52806 1 . CYS 308 308 52806 1 . LEU 309 309 52806 1 . VAL 310 310 52806 1 . GLY 311 311 52806 1 . GLU 312 312 52806 1 . ASN 313 313 52806 1 . HIS 314 314 52806 1 . LEU 315 315 52806 1 . VAL 316 316 52806 1 . LYS 317 317 52806 1 . VAL 318 318 52806 1 . ALA 319 319 52806 1 . ASP 320 320 52806 1 . PHE 321 321 52806 1 . GLY 322 322 52806 1 . LEU 323 323 52806 1 . SER 324 324 52806 1 . ARG 325 325 52806 1 . LEU 326 326 52806 1 . MET 327 327 52806 1 . THR 328 328 52806 1 . GLY 329 329 52806 1 . ASP 330 330 52806 1 . THR 331 331 52806 1 . TYR 332 332 52806 1 . THR 333 333 52806 1 . ALA 334 334 52806 1 . HIS 335 335 52806 1 . ALA 336 336 52806 1 . GLY 337 337 52806 1 . ALA 338 338 52806 1 . LYS 339 339 52806 1 . PHE 340 340 52806 1 . PRO 341 341 52806 1 . ILE 342 342 52806 1 . LYS 343 343 52806 1 . TRP 344 344 52806 1 . THR 345 345 52806 1 . ALA 346 346 52806 1 . PRO 347 347 52806 1 . GLU 348 348 52806 1 . SER 349 349 52806 1 . LEU 350 350 52806 1 . ALA 351 351 52806 1 . TYR 352 352 52806 1 . ASN 353 353 52806 1 . LYS 354 354 52806 1 . PHE 355 355 52806 1 . SER 356 356 52806 1 . ILE 357 357 52806 1 . LYS 358 358 52806 1 . SER 359 359 52806 1 . ASP 360 360 52806 1 . VAL 361 361 52806 1 . TRP 362 362 52806 1 . ALA 363 363 52806 1 . PHE 364 364 52806 1 . GLY 365 365 52806 1 . VAL 366 366 52806 1 . LEU 367 367 52806 1 . LEU 368 368 52806 1 . TRP 369 369 52806 1 . GLU 370 370 52806 1 . ILE 371 371 52806 1 . ALA 372 372 52806 1 . THR 373 373 52806 1 . TYR 374 374 52806 1 . GLY 375 375 52806 1 . MET 376 376 52806 1 . SER 377 377 52806 1 . PRO 378 378 52806 1 . TYR 379 379 52806 1 . PRO 380 380 52806 1 . GLY 381 381 52806 1 . ILE 382 382 52806 1 . ASP 383 383 52806 1 . LEU 384 384 52806 1 . SER 385 385 52806 1 . GLN 386 386 52806 1 . VAL 387 387 52806 1 . TYR 388 388 52806 1 . GLU 389 389 52806 1 . LEU 390 390 52806 1 . LEU 391 391 52806 1 . GLU 392 392 52806 1 . LYS 393 393 52806 1 . ASP 394 394 52806 1 . TYR 395 395 52806 1 . ARG 396 396 52806 1 . MET 397 397 52806 1 . GLU 398 398 52806 1 . ARG 399 399 52806 1 . PRO 400 400 52806 1 . GLU 401 401 52806 1 . GLY 402 402 52806 1 . CYS 403 403 52806 1 . PRO 404 404 52806 1 . GLU 405 405 52806 1 . LYS 406 406 52806 1 . VAL 407 407 52806 1 . TYR 408 408 52806 1 . GLU 409 409 52806 1 . LEU 410 410 52806 1 . MET 411 411 52806 1 . ARG 412 412 52806 1 . ALA 413 413 52806 1 . CYS 414 414 52806 1 . TRP 415 415 52806 1 . GLN 416 416 52806 1 . TRP 417 417 52806 1 . ASN 418 418 52806 1 . PRO 419 419 52806 1 . SER 420 420 52806 1 . ASP 421 421 52806 1 . ARG 422 422 52806 1 . PRO 423 423 52806 1 . SER 424 424 52806 1 . PHE 425 425 52806 1 . ALA 426 426 52806 1 . GLU 427 427 52806 1 . ILE 428 428 52806 1 . HIS 429 429 52806 1 . GLN 430 430 52806 1 . ALA 431 431 52806 1 . PHE 432 432 52806 1 . GLU 433 433 52806 1 . THR 434 434 52806 1 . MET 435 435 52806 1 . PHE 436 436 52806 1 . GLN 437 437 52806 1 . GLU 438 438 52806 1 . SER 439 439 52806 1 . SER 440 440 52806 1 . ILE 441 441 52806 1 . SER 442 442 52806 1 . ASP 443 443 52806 1 . GLU 444 444 52806 1 . VAL 445 445 52806 1 . GLU 446 446 52806 1 . LYS 447 447 52806 1 . GLU 448 448 52806 1 . LEU 449 449 52806 1 . GLY 450 450 52806 1 . LYS 451 451 52806 1 . GLN 452 452 52806 1 . GLY 453 453 52806 1 . VAL 454 454 52806 1 stop_ save_ save_entity_627 _Entity.Sf_category entity _Entity.Sf_framecode entity_627 _Entity.Entry_ID 52806 _Entity.ID 2 _Entity.BMRB_code 627 _Entity.Name entity_627 _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 627 _Entity.Nonpolymer_comp_label $chem_comp_627 _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 474.555 _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 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE BMRB 52806 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE BMRB 52806 2 627 'Three letter code' 52806 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 1 627 $chem_comp_627 52806 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52806 _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 . 'isoform 1B' . . . . . . . . . ABL1 . 52806 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52806 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pXI646 . . 'co-expression with phosphatase PTP1 plus a separate plasmid that expresses lamda phosphatase (LPP)' 52806 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_627 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_627 _Chem_comp.Entry_ID 52806 _Chem_comp.ID 627 _Chem_comp.Provenance PDB _Chem_comp.Name N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 627 _Chem_comp.PDB_code 627 _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 627 _Chem_comp.Number_atoms_all 65 _Chem_comp.Number_atoms_nh 35 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 ; _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 'Danusertib; PHA-739358' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H30 N6 O3' _Chem_comp.Formula_weight 474.555 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2J50 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC SMILES 'OpenEye OEToolkits' 1.7.6 52806 627 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52806 627 CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 SMILES_CANONICAL CACTVS 3.385 52806 627 CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 SMILES CACTVS 3.385 52806 627 ; InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 ; InChI InChI 1.03 52806 627 O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5 SMILES ACDLabs 10.04 52806 627 XKFTZKGMDDZMJI-HSZRJFAPSA-N InChIKey InChI 1.03 52806 627 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 N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide 'SYSTEMATIC NAME' ACDLabs 10.04 52806 627 N-[5-[(2R)-2-methoxy-2-phenyl-ethanoyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52806 627 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 26.175 . 36.703 . 24.373 . 3.677 -0.574 -0.521 1 . 52806 627 N2 N2 N2 N2 . N . . N 0 . . . 1 Y N . . . . 27.904 . 39.428 . 26.148 . 2.180 2.846 -0.891 2 . 52806 627 C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 25.805 . 39.818 . 26.357 . 0.490 1.507 -0.471 3 . 52806 627 N4 N4 N4 N4 . N . . N 0 . . . 1 Y N . . . . 27.048 . 40.278 . 26.668 . 0.795 2.760 -0.709 4 . 52806 627 N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 24.732 . 40.539 . 26.792 . -0.795 1.003 -0.234 5 . 52806 627 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 23.386 . 40.272 . 26.620 . -1.856 1.834 -0.240 6 . 52806 627 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 22.397 . 41.273 . 27.197 . -3.210 1.303 0.009 7 . 52806 627 O8 O8 O8 O8 . O . . N 0 . . . 1 N N . . . . 22.965 . 39.287 . 26.040 . -1.698 3.021 -0.450 8 . 52806 627 C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 22.786 . 42.443 . 27.893 . -4.312 2.164 0.004 9 . 52806 627 C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 21.820 . 43.346 . 28.416 . -5.573 1.666 0.236 10 . 52806 627 C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 20.027 . 41.922 . 27.548 . -4.658 -0.554 0.477 11 . 52806 627 C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 20.991 . 41.030 . 27.032 . -3.394 -0.062 0.245 12 . 52806 627 C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 27.307 . 38.442 . 25.513 . 2.698 1.605 -0.754 13 . 52806 627 C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 25.979 . 38.624 . 25.605 . 1.681 0.758 -0.494 14 . 52806 627 C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 25.159 . 37.588 . 24.928 . 2.223 -0.640 -0.335 15 . 52806 627 C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 27.523 . 37.189 . 24.722 . 3.994 0.834 -0.787 16 . 52806 627 N17 N17 N17 N17 . N . . N 0 . . . 1 N N . . . . 19.350 . 44.015 . 28.791 . -7.029 -0.194 0.711 17 . 52806 627 C18 C18 C18 C18 . C . . N 0 . . . 1 N N . . . . 18.127 . 44.113 . 27.893 . -6.992 -1.645 0.940 18 . 52806 627 C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 17.801 . 45.468 . 27.186 . -8.400 -2.143 1.272 19 . 52806 627 N20 N20 N20 N20 . N . . N 0 . . . 1 N N . . . . 18.072 . 46.650 . 28.024 . -9.308 -1.811 0.165 20 . 52806 627 C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 19.473 . 46.641 . 28.458 . -9.345 -0.359 -0.064 21 . 52806 627 C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 19.861 . 45.354 . 29.244 . -7.937 0.138 -0.396 22 . 52806 627 C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 17.748 . 47.891 . 27.314 . -8.929 -2.527 -1.060 23 . 52806 627 C24 C24 C24 C24 . C . . N 0 . . . 1 Y N . . . . 20.396 . 43.126 . 28.266 . -5.753 0.306 0.476 24 . 52806 627 C25 C25 C25 C25 . C . . N 0 . . . 1 N N . . . . 25.994 . 35.527 . 23.583 . 4.548 -1.600 -0.456 25 . 52806 627 O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 26.951 . 34.878 . 23.173 . 4.161 -2.704 -0.134 26 . 52806 627 C27 C27 C27 C27 . C . . N 0 . . . 1 Y N . . . . 23.878 . 36.159 . 22.263 . 6.642 -0.559 0.308 27 . 52806 627 C28 C28 C28 C28 . C . . N 0 . . . 1 Y N . . . . 22.587 . 36.700 . 22.501 . 6.914 0.780 0.100 28 . 52806 627 C29 C29 C29 C29 . C . . N 0 . . . 1 Y N . . . . 24.616 . 36.640 . 21.135 . 6.953 -1.147 1.520 29 . 52806 627 C31 C31 C31 C31 . C . . N 0 . . . 1 Y N . . . . 22.049 . 37.689 . 21.644 . 7.497 1.531 1.103 30 . 52806 627 C33 C33 C33 C33 . C . . N 0 . . . 1 Y N . . . . 24.085 . 37.624 . 20.280 . 7.536 -0.396 2.523 31 . 52806 627 C20 C20 C20 C20 . C . . R 0 . . . 1 N N . . . . 24.493 . 35.094 . 23.202 . 6.002 -1.377 -0.784 32 . 52806 627 C35 C35 C35 C35 . C . . N 0 . . . 1 Y N . . . . 22.796 . 38.158 . 20.529 . 7.807 0.944 2.315 33 . 52806 627 C36 C36 C36 C36 . C . . N 0 . . . 1 N N . . . . 23.337 . 33.133 . 22.341 . 7.767 -2.641 -1.798 34 . 52806 627 O34 O34 O34 O34 . O . . N 0 . . . 1 N N . . . . 24.581 . 33.790 . 22.556 . 6.666 -2.638 -0.887 35 . 52806 627 H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 24.537 . 38.028 . 24.134 . 1.783 -1.296 -1.086 36 . 52806 627 H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 28.056 . 36.441 . 25.326 . 4.669 1.212 -0.019 37 . 52806 627 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 23.836 . 42.654 . 28.029 . -4.173 3.219 -0.182 38 . 52806 627 H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 20.665 . 40.147 . 26.502 . -2.546 -0.730 0.245 39 . 52806 627 H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 22.159 . 44.226 . 28.943 . -6.425 2.330 0.232 40 . 52806 627 H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 18.980 . 41.700 . 27.403 . -4.801 -1.609 0.659 41 . 52806 627 H181 H181 H181 H181 . H . . N 0 . . . 0 N N . . . . 18.250 . 43.360 . 27.101 . -6.631 -2.146 0.041 42 . 52806 627 H182 H182 H182 H182 . H . . N 0 . . . 0 N N . . . . 17.254 . 43.856 . 28.511 . -6.323 -1.865 1.772 43 . 52806 627 H221 H221 H221 H221 . H . . N 0 . . . 0 N N . . . . 19.511 . 45.495 . 30.277 . -7.957 1.219 -0.537 44 . 52806 627 H222 H222 H222 H222 . H . . N 0 . . . 0 N N . . . . 20.959 . 45.295 . 29.234 . -7.587 -0.342 -1.310 45 . 52806 627 H191 H191 H191 H191 . H . . N 0 . . . 0 N N . . . . 18.412 . 45.540 . 26.274 . -8.380 -3.224 1.413 46 . 52806 627 H192 H192 H192 H192 . H . . N 0 . . . 0 N N . . . . 16.735 . 45.471 . 26.914 . -8.750 -1.663 2.186 47 . 52806 627 H211 H211 H211 H211 . H . . N 0 . . . 0 N N . . . . 20.116 . 46.715 . 27.568 . -10.014 -0.139 -0.896 48 . 52806 627 H212 H212 H212 H212 . H . . N 0 . . . 0 N N . . . . 19.644 . 47.512 . 29.107 . -9.705 0.141 0.835 49 . 52806 627 H231 H231 H231 H231 . H . . N 0 . . . 0 N N . . . . 17.961 . 48.752 . 27.964 . -8.975 -3.601 -0.881 50 . 52806 627 H232 H232 H232 H232 . H . . N 0 . . . 0 N N . . . . 18.358 . 47.961 . 26.401 . -9.617 -2.263 -1.863 51 . 52806 627 H233 H233 H233 H233 . H . . N 0 . . . 0 N N . . . . 16.682 . 47.891 . 27.043 . -7.915 -2.249 -1.345 52 . 52806 627 H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 23.898 . 35.032 . 24.125 . 6.083 -0.844 -1.731 53 . 52806 627 H28 H28 H28 H28 . H . . N 0 . . . 1 N N . . . . 22.010 . 36.353 . 23.345 . 6.672 1.240 -0.847 54 . 52806 627 H29 H29 H29 H29 . H . . N 0 . . . 1 N N . . . . 25.599 . 36.240 . 20.936 . 6.740 -2.193 1.683 55 . 52806 627 H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 21.065 . 38.090 . 21.838 . 7.710 2.578 0.940 56 . 52806 627 H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 24.660 . 37.972 . 19.434 . 7.778 -0.855 3.470 57 . 52806 627 H35 H35 H35 H35 . H . . N 0 . . . 1 N N . . . . 22.385 . 38.915 . 19.877 . 8.263 1.530 3.099 58 . 52806 627 H361 H361 H361 H361 . H . . N 0 . . . 0 N N . . . . 23.513 . 32.164 . 21.851 . 8.217 -3.634 -1.819 59 . 52806 627 H362 H362 H362 H362 . H . . N 0 . . . 0 N N . . . . 22.837 . 32.970 . 23.307 . 7.414 -2.381 -2.796 60 . 52806 627 H363 H363 H363 H363 . H . . N 0 . . . 0 N N . . . . 22.699 . 33.758 . 21.699 . 8.509 -1.912 -1.474 61 . 52806 627 HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 N N . . . . 24.947 . 41.371 . 27.303 . -0.922 0.056 -0.067 62 . 52806 627 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 28.897 . 39.520 . 26.226 . 2.681 3.655 -1.082 63 . 52806 627 H151 H151 H151 H151 . H . . N 0 . . . 0 N N . . . . 24.516 . 37.057 . 25.645 . 1.995 -1.014 0.664 64 . 52806 627 H161 H161 H161 H161 . H . . N 0 . . . 0 N N . . . . 28.101 . 37.405 . 23.811 . 4.457 0.930 -1.769 65 . 52806 627 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C15 N N 1 . 52806 627 2 . SING N1 C16 N N 2 . 52806 627 3 . SING N1 C25 N N 3 . 52806 627 4 . SING N2 N4 Y N 4 . 52806 627 5 . SING N2 HN2 N N 5 . 52806 627 6 . SING N2 C13 Y N 6 . 52806 627 7 . DOUB C3 N4 Y N 7 . 52806 627 8 . SING C3 N5 N N 8 . 52806 627 9 . SING C3 C14 Y N 9 . 52806 627 10 . SING N5 C6 N N 10 . 52806 627 11 . SING N5 HN5 N N 11 . 52806 627 12 . SING C6 C7 N N 12 . 52806 627 13 . DOUB C6 O8 N N 13 . 52806 627 14 . SING C7 C9 Y N 14 . 52806 627 15 . DOUB C7 C12 Y N 15 . 52806 627 16 . DOUB C9 C10 Y N 16 . 52806 627 17 . SING C9 H9 N N 17 . 52806 627 18 . SING C10 C24 Y N 18 . 52806 627 19 . SING C10 H10 N N 19 . 52806 627 20 . SING C11 C12 Y N 20 . 52806 627 21 . DOUB C11 C24 Y N 21 . 52806 627 22 . SING C11 H11 N N 22 . 52806 627 23 . SING C12 H12 N N 23 . 52806 627 24 . DOUB C13 C14 Y N 24 . 52806 627 25 . SING C13 C16 N N 25 . 52806 627 26 . SING C14 C15 N N 26 . 52806 627 27 . SING C15 H15 N N 27 . 52806 627 28 . SING C15 H151 N N 28 . 52806 627 29 . SING C16 H16 N N 29 . 52806 627 30 . SING C16 H161 N N 30 . 52806 627 31 . SING N17 C18 N N 31 . 52806 627 32 . SING N17 C22 N N 32 . 52806 627 33 . SING N17 C24 N N 33 . 52806 627 34 . SING C18 C19 N N 34 . 52806 627 35 . SING C18 H181 N N 35 . 52806 627 36 . SING C18 H182 N N 36 . 52806 627 37 . SING C19 N20 N N 37 . 52806 627 38 . SING C19 H191 N N 38 . 52806 627 39 . SING C19 H192 N N 39 . 52806 627 40 . SING N20 C21 N N 40 . 52806 627 41 . SING N20 C23 N N 41 . 52806 627 42 . SING C21 C22 N N 42 . 52806 627 43 . SING C21 H211 N N 43 . 52806 627 44 . SING C21 H212 N N 44 . 52806 627 45 . SING C22 H221 N N 45 . 52806 627 46 . SING C22 H222 N N 46 . 52806 627 47 . SING C23 H231 N N 47 . 52806 627 48 . SING C23 H232 N N 48 . 52806 627 49 . SING C23 H233 N N 49 . 52806 627 50 . DOUB C25 O26 N N 50 . 52806 627 51 . SING C25 C20 N N 51 . 52806 627 52 . SING C27 C28 Y N 52 . 52806 627 53 . DOUB C27 C29 Y N 53 . 52806 627 54 . SING C27 C20 N N 54 . 52806 627 55 . DOUB C28 C31 Y N 55 . 52806 627 56 . SING C28 H28 N N 56 . 52806 627 57 . SING C29 C33 Y N 57 . 52806 627 58 . SING C29 H29 N N 58 . 52806 627 59 . SING C31 C35 Y N 59 . 52806 627 60 . SING C31 H31 N N 60 . 52806 627 61 . DOUB C33 C35 Y N 61 . 52806 627 62 . SING C33 H33 N N 62 . 52806 627 63 . SING C20 O34 N N 63 . 52806 627 64 . SING C20 H20 N N 64 . 52806 627 65 . SING C35 H35 N N 65 . 52806 627 66 . SING C36 O34 N N 66 . 52806 627 67 . SING C36 H361 N N 67 . 52806 627 68 . SING C36 H362 N N 68 . 52806 627 69 . SING C36 H363 N N 69 . 52806 627 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52806 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Abl1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' '[U-99% 15N]' . . 1 $entity_1 . . 122 . . uM 5 . . . 52806 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52806 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 52806 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52806 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 52806 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52806 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 52806 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52806 1 9 danusertib 'natural abundance' . . . . . . 366 . . uM 10 . . . 52806 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52806 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Main Buffer ABL 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8 . pH 52806 1 pressure 1 . atm 52806 1 temperature 303 . K 52806 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52806 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52806 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52806 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52806 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52806 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52806 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52806 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52806 _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 TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52806 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 307.zip . 'NMR experiment directory' . 'subdirectory nmr_p has NMRPipe processing file and subdirectory add_files contains all Bruker list files and the pulse program' 52806 1 1 '2D 1H-15N TROSY' 308.zip . 'NMR experiment directory' . 'needs to be added to 307' 52806 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 52806 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . 52806 1 N 15 water protons . . . . ppm 4.75 internal indirect 0.101329118 . . . . . 52806 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 52806 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD in complex with danusertib' _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 TROSY' . . . 52806 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52806 1 2 $software_2 . . 52806 1 3 $software_3 . . 52806 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 5 5 PHE H H 1 9.361 . . 1 . . . . . 85 PHE H . 52806 1 2 . 1 . 1 5 5 PHE N N 15 126.586 . . 1 . . . . . 85 PHE N . 52806 1 3 . 1 . 1 6 6 VAL H H 1 9.476 . . 1 . . . . . 86 VAL H . 52806 1 4 . 1 . 1 6 6 VAL N N 15 117.543 . . 1 . . . . . 86 VAL N . 52806 1 5 . 1 . 1 7 7 ALA H H 1 8.478 . . 1 . . . . . 87 ALA H . 52806 1 6 . 1 . 1 7 7 ALA N N 15 127.327 . . 1 . . . . . 87 ALA N . 52806 1 7 . 1 . 1 8 8 LEU H H 1 9.426 . . 1 . . . . . 88 LEU H . 52806 1 8 . 1 . 1 8 8 LEU N N 15 126.999 . . 1 . . . . . 88 LEU N . 52806 1 9 . 1 . 1 9 9 TYR H H 1 7.098 . . 1 . . . . . 89 TYR H . 52806 1 10 . 1 . 1 9 9 TYR N N 15 113.264 . . 1 . . . . . 89 TYR N . 52806 1 11 . 1 . 1 10 10 ASP H H 1 8.233 . . 1 . . . . . 90 ASP H . 52806 1 12 . 1 . 1 10 10 ASP N N 15 118.059 . . 1 . . . . . 90 ASP N . 52806 1 13 . 1 . 1 11 11 PHE H H 1 8.824 . . 1 . . . . . 91 PHE H . 52806 1 14 . 1 . 1 11 11 PHE N N 15 122.746 . . 1 . . . . . 91 PHE N . 52806 1 15 . 1 . 1 12 12 VAL H H 1 7.841 . . 1 . . . . . 92 VAL H . 52806 1 16 . 1 . 1 12 12 VAL N N 15 129.662 . . 1 . . . . . 92 VAL N . 52806 1 17 . 1 . 1 21 21 ILE H H 1 9.019 . . 1 . . . . . 101 ILE H . 52806 1 18 . 1 . 1 21 21 ILE N N 15 117.408 . . 1 . . . . . 101 ILE N . 52806 1 19 . 1 . 1 22 22 THR H H 1 8.992 . . 1 . . . . . 102 THR H . 52806 1 20 . 1 . 1 22 22 THR N N 15 119.289 . . 1 . . . . . 102 THR N . 52806 1 21 . 1 . 1 24 24 GLY H H 1 8.867 . . 1 . . . . . 104 GLY H . 52806 1 22 . 1 . 1 24 24 GLY N N 15 114.793 . . 1 . . . . . 104 GLY N . 52806 1 23 . 1 . 1 26 26 LYS H H 1 8.295 . . 1 . . . . . 106 LYS H . 52806 1 24 . 1 . 1 26 26 LYS N N 15 122.340 . . 1 . . . . . 106 LYS N . 52806 1 25 . 1 . 1 27 27 LEU H H 1 9.022 . . 1 . . . . . 107 LEU H . 52806 1 26 . 1 . 1 27 27 LEU N N 15 119.859 . . 1 . . . . . 107 LEU N . 52806 1 27 . 1 . 1 29 29 VAL H H 1 8.502 . . 1 . . . . . 109 VAL H . 52806 1 28 . 1 . 1 29 29 VAL N N 15 125.093 . . 1 . . . . . 109 VAL N . 52806 1 29 . 1 . 1 30 30 LEU H H 1 9.215 . . 1 . . . . . 110 LEU H . 52806 1 30 . 1 . 1 30 30 LEU N N 15 129.009 . . 1 . . . . . 110 LEU N . 52806 1 31 . 1 . 1 31 31 GLY H H 1 6.930 . . 1 . . . . . 111 GLY H . 52806 1 32 . 1 . 1 31 31 GLY N N 15 106.073 . . 1 . . . . . 111 GLY N . 52806 1 33 . 1 . 1 32 32 TYR H H 1 8.720 . . 1 . . . . . 112 TYR H . 52806 1 34 . 1 . 1 32 32 TYR N N 15 117.441 . . 1 . . . . . 112 TYR N . 52806 1 35 . 1 . 1 33 33 ASN H H 1 8.893 . . 1 . . . . . 113 ASN H . 52806 1 36 . 1 . 1 33 33 ASN N N 15 120.877 . . 1 . . . . . 113 ASN N . 52806 1 37 . 1 . 1 35 35 ASN H H 1 6.325 . . 1 . . . . . 115 ASN H . 52806 1 38 . 1 . 1 35 35 ASN N N 15 113.675 . . 1 . . . . . 115 ASN N . 52806 1 39 . 1 . 1 36 36 GLY H H 1 7.588 . . 1 . . . . . 116 GLY H . 52806 1 40 . 1 . 1 36 36 GLY N N 15 108.131 . . 1 . . . . . 116 GLY N . 52806 1 41 . 1 . 1 37 37 GLU H H 1 8.484 . . 1 . . . . . 117 GLU H . 52806 1 42 . 1 . 1 37 37 GLU N N 15 122.710 . . 1 . . . . . 117 GLU N . 52806 1 43 . 1 . 1 38 38 TRP H H 1 8.459 . . 1 . . . . . 118 TRP H . 52806 1 44 . 1 . 1 38 38 TRP N N 15 120.016 . . 1 . . . . . 118 TRP N . 52806 1 45 . 1 . 1 39 39 CYS H H 1 9.721 . . 1 . . . . . 119 CYS H . 52806 1 46 . 1 . 1 39 39 CYS N N 15 118.211 . . 1 . . . . . 119 CYS N . 52806 1 47 . 1 . 1 40 40 GLU H H 1 8.005 . . 1 . . . . . 120 GLU H . 52806 1 48 . 1 . 1 40 40 GLU N N 15 128.451 . . 1 . . . . . 120 GLU N . 52806 1 49 . 1 . 1 41 41 ALA H H 1 9.015 . . 1 . . . . . 121 ALA H . 52806 1 50 . 1 . 1 41 41 ALA N N 15 130.946 . . 1 . . . . . 121 ALA N . 52806 1 51 . 1 . 1 42 42 GLN H H 1 8.720 . . 1 . . . . . 122 GLN H . 52806 1 52 . 1 . 1 42 42 GLN N N 15 117.441 . . 1 . . . . . 122 GLN N . 52806 1 53 . 1 . 1 43 43 THR H H 1 9.052 . . 1 . . . . . 123 THR H . 52806 1 54 . 1 . 1 43 43 THR N N 15 118.007 . . 1 . . . . . 123 THR N . 52806 1 55 . 1 . 1 45 45 ASN H H 1 8.214 . . 1 . . . . . 125 ASN H . 52806 1 56 . 1 . 1 45 45 ASN N N 15 114.374 . . 1 . . . . . 125 ASN N . 52806 1 57 . 1 . 1 46 46 GLY H H 1 7.459 . . 1 . . . . . 126 GLY H . 52806 1 58 . 1 . 1 46 46 GLY N N 15 108.762 . . 1 . . . . . 126 GLY N . 52806 1 59 . 1 . 1 47 47 GLN H H 1 8.227 . . 1 . . . . . 127 GLN H . 52806 1 60 . 1 . 1 47 47 GLN N N 15 120.155 . . 1 . . . . . 127 GLN N . 52806 1 61 . 1 . 1 48 48 GLY H H 1 8.661 . . 1 . . . . . 128 GLY H . 52806 1 62 . 1 . 1 48 48 GLY N N 15 112.945 . . 1 . . . . . 128 GLY N . 52806 1 63 . 1 . 1 49 49 TRP H H 1 8.919 . . 1 . . . . . 129 TRP H . 52806 1 64 . 1 . 1 49 49 TRP N N 15 121.594 . . 1 . . . . . 129 TRP N . 52806 1 65 . 1 . 1 50 50 VAL H H 1 9.605 . . 1 . . . . . 130 VAL H . 52806 1 66 . 1 . 1 50 50 VAL N N 15 115.624 . . 1 . . . . . 130 VAL N . 52806 1 67 . 1 . 1 52 52 SER H H 1 8.436 . . 1 . . . . . 132 SER H . 52806 1 68 . 1 . 1 52 52 SER N N 15 121.544 . . 1 . . . . . 132 SER N . 52806 1 69 . 1 . 1 53 53 ASN H H 1 8.252 . . 1 . . . . . 133 ASN H . 52806 1 70 . 1 . 1 53 53 ASN N N 15 113.871 . . 1 . . . . . 133 ASN N . 52806 1 71 . 1 . 1 54 54 TYR H H 1 7.826 . . 1 . . . . . 134 TYR H . 52806 1 72 . 1 . 1 54 54 TYR N N 15 119.437 . . 1 . . . . . 134 TYR N . 52806 1 73 . 1 . 1 55 55 ILE H H 1 7.332 . . 1 . . . . . 135 ILE H . 52806 1 74 . 1 . 1 55 55 ILE N N 15 111.977 . . 1 . . . . . 135 ILE N . 52806 1 75 . 1 . 1 56 56 THR H H 1 8.583 . . 1 . . . . . 136 THR H . 52806 1 76 . 1 . 1 56 56 THR N N 15 115.661 . . 1 . . . . . 136 THR N . 52806 1 77 . 1 . 1 66 66 TRP H H 1 6.399 . . 1 . . . . . 146 TRP H . 52806 1 78 . 1 . 1 66 66 TRP N N 15 110.997 . . 1 . . . . . 146 TRP N . 52806 1 79 . 1 . 1 68 68 HIS H H 1 8.777 . . 1 . . . . . 148 HIS H . 52806 1 80 . 1 . 1 68 68 HIS N N 15 127.656 . . 1 . . . . . 148 HIS N . 52806 1 81 . 1 . 1 69 69 GLY H H 1 5.883 . . 1 . . . . . 149 GLY H . 52806 1 82 . 1 . 1 69 69 GLY N N 15 105.813 . . 1 . . . . . 149 GLY N . 52806 1 83 . 1 . 1 71 71 VAL H H 1 8.066 . . 1 . . . . . 151 VAL H . 52806 1 84 . 1 . 1 71 71 VAL N N 15 126.953 . . 1 . . . . . 151 VAL N . 52806 1 85 . 1 . 1 72 72 SER H H 1 8.590 . . 1 . . . . . 152 SER H . 52806 1 86 . 1 . 1 72 72 SER N N 15 123.448 . . 1 . . . . . 152 SER N . 52806 1 87 . 1 . 1 76 76 ALA H H 1 8.604 . . 1 . . . . . 156 ALA H . 52806 1 88 . 1 . 1 76 76 ALA N N 15 121.504 . . 1 . . . . . 156 ALA N . 52806 1 89 . 1 . 1 80 80 LEU H H 1 7.515 . . 1 . . . . . 160 LEU H . 52806 1 90 . 1 . 1 80 80 LEU N N 15 116.475 . . 1 . . . . . 160 LEU N . 52806 1 91 . 1 . 1 88 88 PHE H H 1 8.773 . . 1 . . . . . 168 PHE H . 52806 1 92 . 1 . 1 88 88 PHE N N 15 121.204 . . 1 . . . . . 168 PHE N . 52806 1 93 . 1 . 1 90 90 VAL H H 1 9.222 . . 1 . . . . . 170 VAL H . 52806 1 94 . 1 . 1 90 90 VAL N N 15 121.357 . . 1 . . . . . 170 VAL N . 52806 1 95 . 1 . 1 91 91 ARG H H 1 9.112 . . 1 . . . . . 171 ARG H . 52806 1 96 . 1 . 1 91 91 ARG N N 15 123.308 . . 1 . . . . . 171 ARG N . 52806 1 97 . 1 . 1 92 92 GLU H H 1 8.164 . . 1 . . . . . 172 GLU H . 52806 1 98 . 1 . 1 92 92 GLU N N 15 121.630 . . 1 . . . . . 172 GLU N . 52806 1 99 . 1 . 1 93 93 SER H H 1 8.071 . . 1 . . . . . 173 SER H . 52806 1 100 . 1 . 1 93 93 SER N N 15 117.497 . . 1 . . . . . 173 SER N . 52806 1 101 . 1 . 1 99 99 GLN H H 1 8.050 . . 1 . . . . . 179 GLN H . 52806 1 102 . 1 . 1 99 99 GLN N N 15 121.818 . . 1 . . . . . 179 GLN N . 52806 1 103 . 1 . 1 100 100 ARG H H 1 9.155 . . 1 . . . . . 180 ARG H . 52806 1 104 . 1 . 1 100 100 ARG N N 15 126.947 . . 1 . . . . . 180 ARG N . 52806 1 105 . 1 . 1 101 101 SER H H 1 8.989 . . 1 . . . . . 181 SER H . 52806 1 106 . 1 . 1 101 101 SER N N 15 115.126 . . 1 . . . . . 181 SER N . 52806 1 107 . 1 . 1 102 102 ILE H H 1 9.514 . . 1 . . . . . 182 ILE H . 52806 1 108 . 1 . 1 102 102 ILE N N 15 123.044 . . 1 . . . . . 182 ILE N . 52806 1 109 . 1 . 1 103 103 SER H H 1 9.080 . . 1 . . . . . 183 SER H . 52806 1 110 . 1 . 1 103 103 SER N N 15 124.521 . . 1 . . . . . 183 SER N . 52806 1 111 . 1 . 1 104 104 LEU H H 1 9.326 . . 1 . . . . . 184 LEU H . 52806 1 112 . 1 . 1 104 104 LEU N N 15 127.426 . . 1 . . . . . 184 LEU N . 52806 1 113 . 1 . 1 107 107 GLU H H 1 9.330 . . 1 . . . . . 187 GLU H . 52806 1 114 . 1 . 1 107 107 GLU N N 15 129.259 . . 1 . . . . . 187 GLU N . 52806 1 115 . 1 . 1 108 108 GLY H H 1 8.382 . . 1 . . . . . 188 GLY H . 52806 1 116 . 1 . 1 108 108 GLY N N 15 103.270 . . 1 . . . . . 188 GLY N . 52806 1 117 . 1 . 1 109 109 ARG H H 1 7.769 . . 1 . . . . . 189 ARG H . 52806 1 118 . 1 . 1 109 109 ARG N N 15 120.956 . . 1 . . . . . 189 ARG N . 52806 1 119 . 1 . 1 110 110 VAL H H 1 8.261 . . 1 . . . . . 190 VAL H . 52806 1 120 . 1 . 1 110 110 VAL N N 15 121.417 . . 1 . . . . . 190 VAL N . 52806 1 121 . 1 . 1 113 113 TYR H H 1 9.659 . . 1 . . . . . 193 TYR H . 52806 1 122 . 1 . 1 113 113 TYR N N 15 122.090 . . 1 . . . . . 193 TYR N . 52806 1 123 . 1 . 1 114 114 ARG H H 1 8.796 . . 1 . . . . . 194 ARG H . 52806 1 124 . 1 . 1 114 114 ARG N N 15 125.629 . . 1 . . . . . 194 ARG N . 52806 1 125 . 1 . 1 115 115 ILE H H 1 8.267 . . 1 . . . . . 195 ILE H . 52806 1 126 . 1 . 1 115 115 ILE N N 15 123.310 . . 1 . . . . . 195 ILE N . 52806 1 127 . 1 . 1 116 116 ASN H H 1 8.743 . . 1 . . . . . 196 ASN H . 52806 1 128 . 1 . 1 116 116 ASN N N 15 128.982 . . 1 . . . . . 196 ASN N . 52806 1 129 . 1 . 1 117 117 THR H H 1 8.309 . . 1 . . . . . 197 THR H . 52806 1 130 . 1 . 1 117 117 THR N N 15 114.567 . . 1 . . . . . 197 THR N . 52806 1 131 . 1 . 1 118 118 ALA H H 1 9.662 . . 1 . . . . . 198 ALA H . 52806 1 132 . 1 . 1 118 118 ALA N N 15 130.093 . . 1 . . . . . 198 ALA N . 52806 1 133 . 1 . 1 120 120 ASP H H 1 7.809 . . 1 . . . . . 200 ASP H . 52806 1 134 . 1 . 1 120 120 ASP N N 15 118.542 . . 1 . . . . . 200 ASP N . 52806 1 135 . 1 . 1 121 121 GLY H H 1 8.130 . . 1 . . . . . 201 GLY H . 52806 1 136 . 1 . 1 121 121 GLY N N 15 108.587 . . 1 . . . . . 201 GLY N . 52806 1 137 . 1 . 1 122 122 LYS H H 1 7.502 . . 1 . . . . . 202 LYS H . 52806 1 138 . 1 . 1 122 122 LYS N N 15 119.693 . . 1 . . . . . 202 LYS N . 52806 1 139 . 1 . 1 123 123 LEU H H 1 9.181 . . 1 . . . . . 203 LEU H . 52806 1 140 . 1 . 1 123 123 LEU N N 15 120.275 . . 1 . . . . . 203 LEU N . 52806 1 141 . 1 . 1 124 124 TYR H H 1 8.692 . . 1 . . . . . 204 TYR H . 52806 1 142 . 1 . 1 124 124 TYR N N 15 114.973 . . 1 . . . . . 204 TYR N . 52806 1 143 . 1 . 1 126 126 SER H H 1 9.224 . . 1 . . . . . 206 SER H . 52806 1 144 . 1 . 1 126 126 SER N N 15 118.122 . . 1 . . . . . 206 SER N . 52806 1 145 . 1 . 1 128 128 GLU H H 1 8.430 . . 1 . . . . . 208 GLU H . 52806 1 146 . 1 . 1 128 128 GLU N N 15 117.223 . . 1 . . . . . 208 GLU N . 52806 1 147 . 1 . 1 130 130 ARG H H 1 7.570 . . 1 . . . . . 210 ARG H . 52806 1 148 . 1 . 1 130 130 ARG N N 15 120.501 . . 1 . . . . . 210 ARG N . 52806 1 149 . 1 . 1 131 131 PHE H H 1 9.116 . . 1 . . . . . 211 PHE H . 52806 1 150 . 1 . 1 131 131 PHE N N 15 118.458 . . 1 . . . . . 211 PHE N . 52806 1 151 . 1 . 1 133 133 THR H H 1 7.393 . . 1 . . . . . 213 THR H . 52806 1 152 . 1 . 1 133 133 THR N N 15 105.236 . . 1 . . . . . 213 THR N . 52806 1 153 . 1 . 1 135 135 ALA H H 1 8.884 . . 1 . . . . . 215 ALA H . 52806 1 154 . 1 . 1 135 135 ALA N N 15 120.246 . . 1 . . . . . 215 ALA N . 52806 1 155 . 1 . 1 137 137 LEU H H 1 7.195 . . 1 . . . . . 217 LEU H . 52806 1 156 . 1 . 1 137 137 LEU N N 15 123.831 . . 1 . . . . . 217 LEU N . 52806 1 157 . 1 . 1 138 138 VAL H H 1 8.063 . . 1 . . . . . 218 VAL H . 52806 1 158 . 1 . 1 138 138 VAL N N 15 120.093 . . 1 . . . . . 218 VAL N . 52806 1 159 . 1 . 1 140 140 HIS H H 1 7.897 . . 1 . . . . . 220 HIS H . 52806 1 160 . 1 . 1 140 140 HIS N N 15 121.200 . . 1 . . . . . 220 HIS N . 52806 1 161 . 1 . 1 141 141 HIS H H 1 7.705 . . 1 . . . . . 221 HIS H . 52806 1 162 . 1 . 1 141 141 HIS N N 15 116.007 . . 1 . . . . . 221 HIS N . 52806 1 163 . 1 . 1 142 142 SER H H 1 7.567 . . 1 . . . . . 222 SER H . 52806 1 164 . 1 . 1 142 142 SER N N 15 116.022 . . 1 . . . . . 222 SER N . 52806 1 165 . 1 . 1 144 144 VAL H H 1 7.624 . . 1 . . . . . 224 VAL H . 52806 1 166 . 1 . 1 144 144 VAL N N 15 121.501 . . 1 . . . . . 224 VAL N . 52806 1 167 . 1 . 1 145 145 ALA H H 1 8.242 . . 1 . . . . . 225 ALA H . 52806 1 168 . 1 . 1 145 145 ALA N N 15 128.249 . . 1 . . . . . 225 ALA N . 52806 1 169 . 1 . 1 146 146 ASP H H 1 8.334 . . 1 . . . . . 226 ASP H . 52806 1 170 . 1 . 1 146 146 ASP N N 15 116.885 . . 1 . . . . . 226 ASP N . 52806 1 171 . 1 . 1 147 147 GLY H H 1 8.187 . . 1 . . . . . 227 GLY H . 52806 1 172 . 1 . 1 147 147 GLY N N 15 105.857 . . 1 . . . . . 227 GLY N . 52806 1 173 . 1 . 1 148 148 LEU H H 1 7.240 . . 1 . . . . . 228 LEU H . 52806 1 174 . 1 . 1 148 148 LEU N N 15 120.193 . . 1 . . . . . 228 LEU N . 52806 1 175 . 1 . 1 149 149 ILE H H 1 7.105 . . 1 . . . . . 229 ILE H . 52806 1 176 . 1 . 1 149 149 ILE N N 15 118.841 . . 1 . . . . . 229 ILE N . 52806 1 177 . 1 . 1 150 150 THR H H 1 6.752 . . 1 . . . . . 230 THR H . 52806 1 178 . 1 . 1 150 150 THR N N 15 111.651 . . 1 . . . . . 230 THR N . 52806 1 179 . 1 . 1 151 151 THR H H 1 7.241 . . 1 . . . . . 231 THR H . 52806 1 180 . 1 . 1 151 151 THR N N 15 107.101 . . 1 . . . . . 231 THR N . 52806 1 181 . 1 . 1 152 152 LEU H H 1 7.529 . . 1 . . . . . 232 LEU H . 52806 1 182 . 1 . 1 152 152 LEU N N 15 118.237 . . 1 . . . . . 232 LEU N . 52806 1 183 . 1 . 1 153 153 HIS H H 1 8.356 . . 1 . . . . . 233 HIS H . 52806 1 184 . 1 . 1 153 153 HIS N N 15 123.961 . . 1 . . . . . 233 HIS N . 52806 1 185 . 1 . 1 156 156 ALA H H 1 8.759 . . 1 . . . . . 236 ALA H . 52806 1 186 . 1 . 1 156 156 ALA N N 15 130.546 . . 1 . . . . . 236 ALA N . 52806 1 187 . 1 . 1 175 175 GLU H H 1 7.439 . . 1 . . . . . 255 GLU H . 52806 1 188 . 1 . 1 175 175 GLU N N 15 120.908 . . 1 . . . . . 255 GLU N . 52806 1 189 . 1 . 1 182 182 THR H H 1 8.979 . . 1 . . . . . 262 THR H . 52806 1 190 . 1 . 1 182 182 THR N N 15 124.327 . . 1 . . . . . 262 THR N . 52806 1 191 . 1 . 1 198 198 GLY H H 1 9.053 . . 1 . . . . . 278 GLY H . 52806 1 192 . 1 . 1 198 198 GLY N N 15 114.844 . . 1 . . . . . 278 GLY N . 52806 1 193 . 1 . 1 199 199 VAL H H 1 8.671 . . 1 . . . . . 279 VAL H . 52806 1 194 . 1 . 1 199 199 VAL N N 15 118.234 . . 1 . . . . . 279 VAL N . 52806 1 195 . 1 . 1 200 200 TRP H H 1 9.602 . . 1 . . . . . 280 TRP H . 52806 1 196 . 1 . 1 200 200 TRP N N 15 130.423 . . 1 . . . . . 280 TRP N . 52806 1 197 . 1 . 1 203 203 TYR H H 1 5.846 . . 1 . . . . . 283 TYR H . 52806 1 198 . 1 . 1 203 203 TYR N N 15 111.926 . . 1 . . . . . 283 TYR N . 52806 1 199 . 1 . 1 204 204 SER H H 1 7.747 . . 1 . . . . . 284 SER H . 52806 1 200 . 1 . 1 204 204 SER N N 15 115.671 . . 1 . . . . . 284 SER N . 52806 1 201 . 1 . 1 205 205 LEU H H 1 7.138 . . 1 . . . . . 285 LEU H . 52806 1 202 . 1 . 1 205 205 LEU N N 15 120.214 . . 1 . . . . . 285 LEU N . 52806 1 203 . 1 . 1 206 206 THR H H 1 8.946 . . 1 . . . . . 286 THR H . 52806 1 204 . 1 . 1 206 206 THR N N 15 127.067 . . 1 . . . . . 286 THR N . 52806 1 205 . 1 . 1 208 208 ALA H H 1 8.568 . . 1 . . . . . 288 ALA H . 52806 1 206 . 1 . 1 208 208 ALA N N 15 123.363 . . 1 . . . . . 288 ALA N . 52806 1 207 . 1 . 1 224 224 LYS H H 1 8.060 . . 1 . . . . . 304 LYS H . 52806 1 208 . 1 . 1 224 224 LYS N N 15 122.756 . . 1 . . . . . 304 LYS N . 52806 1 209 . 1 . 1 254 254 THR H H 1 9.437 . . 1 . . . . . 334 THR H . 52806 1 210 . 1 . 1 254 254 THR N N 15 118.909 . . 1 . . . . . 334 THR N . 52806 1 211 . 1 . 1 256 256 PHE H H 1 8.665 . . 1 . . . . . 336 PHE H . 52806 1 212 . 1 . 1 256 256 PHE N N 15 123.036 . . 1 . . . . . 336 PHE N . 52806 1 213 . 1 . 1 264 264 ASP H H 1 8.291 . . 1 . . . . . 344 ASP H . 52806 1 214 . 1 . 1 264 264 ASP N N 15 118.423 . . 1 . . . . . 344 ASP N . 52806 1 215 . 1 . 1 268 268 GLU H H 1 7.427 . . 1 . . . . . 348 GLU H . 52806 1 216 . 1 . 1 268 268 GLU N N 15 115.332 . . 1 . . . . . 348 GLU N . 52806 1 217 . 1 . 1 269 269 CYS H H 1 7.102 . . 1 . . . . . 349 CYS H . 52806 1 218 . 1 . 1 269 269 CYS N N 15 117.391 . . 1 . . . . . 349 CYS N . 52806 1 219 . 1 . 1 271 271 ARG H H 1 8.893 . . 1 . . . . . 351 ARG H . 52806 1 220 . 1 . 1 271 271 ARG N N 15 128.110 . . 1 . . . . . 351 ARG N . 52806 1 221 . 1 . 1 272 272 GLN H H 1 8.006 . . 1 . . . . . 352 GLN H . 52806 1 222 . 1 . 1 272 272 GLN N N 15 116.493 . . 1 . . . . . 352 GLN N . 52806 1 223 . 1 . 1 273 273 GLU H H 1 7.162 . . 1 . . . . . 353 GLU H . 52806 1 224 . 1 . 1 273 273 GLU N N 15 119.024 . . 1 . . . . . 353 GLU N . 52806 1 225 . 1 . 1 274 274 VAL H H 1 8.435 . . 1 . . . . . 354 VAL H . 52806 1 226 . 1 . 1 274 274 VAL N N 15 122.673 . . 1 . . . . . 354 VAL N . 52806 1 227 . 1 . 1 275 275 ASN H H 1 6.737 . . 1 . . . . . 355 ASN H . 52806 1 228 . 1 . 1 275 275 ASN N N 15 120.864 . . 1 . . . . . 355 ASN N . 52806 1 229 . 1 . 1 292 292 TYR H H 1 7.328 . . 1 . . . . . 372 TYR H . 52806 1 230 . 1 . 1 292 292 TYR N N 15 122.321 . . 1 . . . . . 372 TYR N . 52806 1 231 . 1 . 1 303 303 LEU H H 1 9.445 . . 1 . . . . . 383 LEU H . 52806 1 232 . 1 . 1 303 303 LEU N N 15 126.178 . . 1 . . . . . 383 LEU N . 52806 1 233 . 1 . 1 304 304 ALA H H 1 6.667 . . 1 . . . . . 384 ALA H . 52806 1 234 . 1 . 1 304 304 ALA N N 15 121.249 . . 1 . . . . . 384 ALA N . 52806 1 235 . 1 . 1 305 305 ALA H H 1 10.463 . . 1 . . . . . 385 ALA H . 52806 1 236 . 1 . 1 305 305 ALA N N 15 130.260 . . 1 . . . . . 385 ALA N . 52806 1 237 . 1 . 1 310 310 VAL H H 1 8.319 . . 1 . . . . . 390 VAL H . 52806 1 238 . 1 . 1 310 310 VAL N N 15 120.899 . . 1 . . . . . 390 VAL N . 52806 1 239 . 1 . 1 311 311 GLY H H 1 9.144 . . 1 . . . . . 391 GLY H . 52806 1 240 . 1 . 1 311 311 GLY N N 15 116.773 . . 1 . . . . . 391 GLY N . 52806 1 241 . 1 . 1 312 312 GLU H H 1 8.522 . . 1 . . . . . 392 GLU H . 52806 1 242 . 1 . 1 312 312 GLU N N 15 119.655 . . 1 . . . . . 392 GLU N . 52806 1 243 . 1 . 1 315 315 LEU H H 1 6.572 . . 1 . . . . . 395 LEU H . 52806 1 244 . 1 . 1 315 315 LEU N N 15 119.949 . . 1 . . . . . 395 LEU N . 52806 1 245 . 1 . 1 316 316 VAL H H 1 8.378 . . 1 . . . . . 396 VAL H . 52806 1 246 . 1 . 1 316 316 VAL N N 15 125.087 . . 1 . . . . . 396 VAL N . 52806 1 247 . 1 . 1 320 320 ASP H H 1 7.296 . . 1 . . . . . 400 ASP H . 52806 1 248 . 1 . 1 320 320 ASP N N 15 116.598 . . 1 . . . . . 400 ASP N . 52806 1 249 . 1 . 1 321 321 PHE H H 1 7.844 . . 1 . . . . . 401 PHE H . 52806 1 250 . 1 . 1 321 321 PHE N N 15 122.966 . . 1 . . . . . 401 PHE N . 52806 1 251 . 1 . 1 322 322 GLY H H 1 8.323 . . 1 . . . . . 402 GLY H . 52806 1 252 . 1 . 1 322 322 GLY N N 15 110.902 . . 1 . . . . . 402 GLY N . 52806 1 253 . 1 . 1 337 337 GLY H H 1 8.394 . . 1 . . . . . 417 GLY H . 52806 1 254 . 1 . 1 337 337 GLY N N 15 107.255 . . 1 . . . . . 417 GLY N . 52806 1 255 . 1 . 1 345 345 THR H H 1 7.455 . . 1 . . . . . 425 THR H . 52806 1 256 . 1 . 1 345 345 THR N N 15 117.181 . . 1 . . . . . 425 THR N . 52806 1 257 . 1 . 1 346 346 ALA H H 1 8.392 . . 1 . . . . . 426 ALA H . 52806 1 258 . 1 . 1 346 346 ALA N N 15 129.877 . . 1 . . . . . 426 ALA N . 52806 1 259 . 1 . 1 348 348 GLU H H 1 9.684 . . 1 . . . . . 428 GLU H . 52806 1 260 . 1 . 1 348 348 GLU N N 15 117.713 . . 1 . . . . . 428 GLU N . 52806 1 261 . 1 . 1 349 349 SER H H 1 6.976 . . 1 . . . . . 429 SER H . 52806 1 262 . 1 . 1 349 349 SER N N 15 123.213 . . 1 . . . . . 429 SER N . 52806 1 263 . 1 . 1 351 351 ALA H H 1 8.054 . . 1 . . . . . 431 ALA H . 52806 1 264 . 1 . 1 351 351 ALA N N 15 117.792 . . 1 . . . . . 431 ALA N . 52806 1 265 . 1 . 1 363 363 ALA H H 1 7.964 . . 1 . . . . . 443 ALA H . 52806 1 266 . 1 . 1 363 363 ALA N N 15 122.188 . . 1 . . . . . 443 ALA N . 52806 1 267 . 1 . 1 364 364 PHE H H 1 9.459 . . 1 . . . . . 444 PHE H . 52806 1 268 . 1 . 1 364 364 PHE N N 15 120.618 . . 1 . . . . . 444 PHE N . 52806 1 269 . 1 . 1 374 374 TYR H H 1 7.879 . . 1 . . . . . 454 TYR H . 52806 1 270 . 1 . 1 374 374 TYR N N 15 117.133 . . 1 . . . . . 454 TYR N . 52806 1 271 . 1 . 1 375 375 GLY H H 1 9.463 . . 1 . . . . . 455 GLY H . 52806 1 272 . 1 . 1 375 375 GLY N N 15 104.153 . . 1 . . . . . 455 GLY N . 52806 1 273 . 1 . 1 377 377 SER H H 1 8.245 . . 1 . . . . . 457 SER H . 52806 1 274 . 1 . 1 377 377 SER N N 15 117.708 . . 1 . . . . . 457 SER N . 52806 1 275 . 1 . 1 379 379 TYR H H 1 7.101 . . 1 . . . . . 459 TYR H . 52806 1 276 . 1 . 1 379 379 TYR N N 15 115.403 . . 1 . . . . . 459 TYR N . 52806 1 277 . 1 . 1 382 382 ILE H H 1 7.294 . . 1 . . . . . 462 ILE H . 52806 1 278 . 1 . 1 382 382 ILE N N 15 120.083 . . 1 . . . . . 462 ILE N . 52806 1 279 . 1 . 1 383 383 ASP H H 1 8.553 . . 1 . . . . . 463 ASP H . 52806 1 280 . 1 . 1 383 383 ASP N N 15 128.051 . . 1 . . . . . 463 ASP N . 52806 1 281 . 1 . 1 384 384 LEU H H 1 8.504 . . 1 . . . . . 464 LEU H . 52806 1 282 . 1 . 1 384 384 LEU N N 15 126.262 . . 1 . . . . . 464 LEU N . 52806 1 283 . 1 . 1 385 385 SER H H 1 8.459 . . 1 . . . . . 465 SER H . 52806 1 284 . 1 . 1 385 385 SER N N 15 113.205 . . 1 . . . . . 465 SER N . 52806 1 285 . 1 . 1 386 386 GLN H H 1 7.911 . . 1 . . . . . 466 GLN H . 52806 1 286 . 1 . 1 386 386 GLN N N 15 120.319 . . 1 . . . . . 466 GLN N . 52806 1 287 . 1 . 1 387 387 VAL H H 1 6.894 . . 1 . . . . . 467 VAL H . 52806 1 288 . 1 . 1 387 387 VAL N N 15 119.565 . . 1 . . . . . 467 VAL N . 52806 1 289 . 1 . 1 388 388 TYR H H 1 8.681 . . 1 . . . . . 468 TYR H . 52806 1 290 . 1 . 1 388 388 TYR N N 15 120.102 . . 1 . . . . . 468 TYR N . 52806 1 291 . 1 . 1 389 389 GLU H H 1 8.241 . . 1 . . . . . 469 GLU H . 52806 1 292 . 1 . 1 389 389 GLU N N 15 118.051 . . 1 . . . . . 469 GLU N . 52806 1 293 . 1 . 1 391 391 LEU H H 1 8.554 . . 1 . . . . . 471 LEU H . 52806 1 294 . 1 . 1 391 391 LEU N N 15 121.165 . . 1 . . . . . 471 LEU N . 52806 1 295 . 1 . 1 393 393 LYS H H 1 7.207 . . 1 . . . . . 473 LYS H . 52806 1 296 . 1 . 1 393 393 LYS N N 15 118.685 . . 1 . . . . . 473 LYS N . 52806 1 297 . 1 . 1 394 394 ASP H H 1 7.671 . . 1 . . . . . 474 ASP H . 52806 1 298 . 1 . 1 394 394 ASP N N 15 113.200 . . 1 . . . . . 474 ASP N . 52806 1 299 . 1 . 1 395 395 TYR H H 1 8.097 . . 1 . . . . . 475 TYR H . 52806 1 300 . 1 . 1 395 395 TYR N N 15 121.511 . . 1 . . . . . 475 TYR N . 52806 1 301 . 1 . 1 396 396 ARG H H 1 6.846 . . 1 . . . . . 476 ARG H . 52806 1 302 . 1 . 1 396 396 ARG N N 15 125.912 . . 1 . . . . . 476 ARG N . 52806 1 303 . 1 . 1 397 397 MET H H 1 7.209 . . 1 . . . . . 477 MET H . 52806 1 304 . 1 . 1 397 397 MET N N 15 117.002 . . 1 . . . . . 477 MET N . 52806 1 305 . 1 . 1 398 398 GLU H H 1 8.603 . . 1 . . . . . 478 GLU H . 52806 1 306 . 1 . 1 398 398 GLU N N 15 120.864 . . 1 . . . . . 478 GLU N . 52806 1 307 . 1 . 1 399 399 ARG H H 1 8.223 . . 1 . . . . . 479 ARG H . 52806 1 308 . 1 . 1 399 399 ARG N N 15 125.026 . . 1 . . . . . 479 ARG N . 52806 1 309 . 1 . 1 408 408 TYR H H 1 7.659 . . 1 . . . . . 488 TYR H . 52806 1 310 . 1 . 1 408 408 TYR N N 15 122.251 . . 1 . . . . . 488 TYR N . 52806 1 311 . 1 . 1 410 410 LEU H H 1 6.859 . . 1 . . . . . 490 LEU H . 52806 1 312 . 1 . 1 410 410 LEU N N 15 121.773 . . 1 . . . . . 490 LEU N . 52806 1 313 . 1 . 1 413 413 ALA H H 1 7.595 . . 1 . . . . . 493 ALA H . 52806 1 314 . 1 . 1 413 413 ALA N N 15 124.886 . . 1 . . . . . 493 ALA N . 52806 1 315 . 1 . 1 416 416 GLN H H 1 6.944 . . 1 . . . . . 496 GLN H . 52806 1 316 . 1 . 1 416 416 GLN N N 15 119.936 . . 1 . . . . . 496 GLN N . 52806 1 317 . 1 . 1 417 417 TRP H H 1 9.502 . . 1 . . . . . 497 TRP H . 52806 1 318 . 1 . 1 417 417 TRP N N 15 125.750 . . 1 . . . . . 497 TRP N . 52806 1 319 . 1 . 1 418 418 ASN H H 1 8.896 . . 1 . . . . . 498 ASN H . 52806 1 320 . 1 . 1 418 418 ASN N N 15 116.939 . . 1 . . . . . 498 ASN N . 52806 1 321 . 1 . 1 420 420 SER H H 1 7.792 . . 1 . . . . . 500 SER H . 52806 1 322 . 1 . 1 420 420 SER N N 15 109.082 . . 1 . . . . . 500 SER N . 52806 1 323 . 1 . 1 421 421 ASP H H 1 7.767 . . 1 . . . . . 501 ASP H . 52806 1 324 . 1 . 1 421 421 ASP N N 15 119.642 . . 1 . . . . . 501 ASP N . 52806 1 325 . 1 . 1 422 422 ARG H H 1 7.301 . . 1 . . . . . 502 ARG H . 52806 1 326 . 1 . 1 422 422 ARG N N 15 121.025 . . 1 . . . . . 502 ARG N . 52806 1 327 . 1 . 1 424 424 SER H H 1 7.917 . . 1 . . . . . 504 SER H . 52806 1 328 . 1 . 1 424 424 SER N N 15 110.960 . . 1 . . . . . 504 SER N . 52806 1 329 . 1 . 1 427 427 GLU H H 1 7.818 . . 1 . . . . . 507 GLU H . 52806 1 330 . 1 . 1 427 427 GLU N N 15 119.731 . . 1 . . . . . 507 GLU N . 52806 1 331 . 1 . 1 429 429 HIS H H 1 8.730 . . 1 . . . . . 509 HIS H . 52806 1 332 . 1 . 1 429 429 HIS N N 15 119.276 . . 1 . . . . . 509 HIS N . 52806 1 333 . 1 . 1 430 430 GLN H H 1 7.686 . . 1 . . . . . 510 GLN H . 52806 1 334 . 1 . 1 430 430 GLN N N 15 117.086 . . 1 . . . . . 510 GLN N . 52806 1 335 . 1 . 1 431 431 ALA H H 1 8.300 . . 1 . . . . . 511 ALA H . 52806 1 336 . 1 . 1 431 431 ALA N N 15 124.421 . . 1 . . . . . 511 ALA N . 52806 1 337 . 1 . 1 450 450 GLY H H 1 7.940 . . 1 . . . . . 530 GLY H . 52806 1 338 . 1 . 1 450 450 GLY N N 15 107.513 . . 1 . . . . . 530 GLY N . 52806 1 339 . 1 . 1 454 454 VAL H H 1 7.513 . . 1 . . . . . 534 VAL H . 52806 1 340 . 1 . 1 454 454 VAL N N 15 123.232 . . 1 . . . . . 534 VAL N . 52806 1 stop_ save_