data_26510 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26510 _Entry.Title ; The Sortase A Enzyme That Attaches Proteins to the Cell Wall of Bacillus anthracis Contains an Unusual Active Site Architecture ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-16 _Entry.Accession_date 2015-02-16 _Entry.Last_release_date 2015-02-25 _Entry.Original_release_date 2015-02-25 _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Ethan Weiner . M. . 26510 2 Scott Robson . . . 26510 3 Melanie Marohn . . . 26510 4 Robert Clubb . T. . 26510 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UCLA-DOE Institute of Genomics and Proteomics' . 26510 2 . 'UCLA Department of Chemistry and Biochemistry' . 26510 3 . 'Molecular Biology Institute, University of California, Los Angeles, California' . 26510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 1 26510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 91 26510 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 . . 2015-02-25 2015-02-16 original author . 26510 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26510 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20489200 _Citation.Full_citation . _Citation.Title 'The Sortase A Enzyme That Attaches Proteins to the Cell Wall of Bacillus anthracis Contains an Unusual Active Site Architecture' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 285 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 23433 _Citation.Page_last 23443 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Ethan Weiner . M. . 26510 1 2 Scott Robson . . . 26510 1 3 Melanie Marohn . . . 26510 1 4 Robert Clubb . T. . 26510 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26510 _Assembly.ID 1 _Assembly.Name Ba-SrtA56 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ba-SrtA 1 $Ba-SrtA A . yes native no no . . . 26510 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ba-SrtA _Entity.Sf_category entity _Entity.Sf_framecode Ba-SrtA _Entity.Entry_ID 26510 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ba-SrtA _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 ; MNKQRIYSIVAILLFVVGGV LIGKPFYDGYQAEKKQTENV QAVQKMDYEKHETEFVDASK IDQPDLAEVANASLDKKQVI GRISIPSVSLELPVLKSSTE KNLLSGAATVKENQVMGKGN YALAGHNMSKKGVLFSDIAS LKKGDKIYLYDNENEYEYAV TGVSEVTPDKWEVVEDHGKD EITLITCVSVKDNSKRYVVA GDLVGTKAKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 210 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no BMRB 11570 . BaSrtA . . . . . 74.29 158 98.72 99.36 6.48e-104 . . . . 26510 1 2 no BMRB 16811 . SrtA . . . . . 74.29 158 98.72 99.36 6.48e-104 . . . . 26510 1 3 no PDB 2KW8 . "Solution Structure Of Bacillus Anthracis Sortase A (Srta) Transpeptidase" . . . . . 74.29 158 98.72 99.36 6.48e-104 . . . . 26510 1 4 no PDB 2RUI . "Solution Structure Of The Bacillus Anthracis Sortase A-substrate Complex" . . . . . 74.29 158 98.72 99.36 6.48e-104 . . . . 26510 1 5 no DBJ BAL16456 . "LPXTG-site transpeptidase family protein [Bacillus cereus NC7401]" . . . . . 100.00 210 99.52 100.00 5.73e-148 . . . . 26510 1 6 no DBJ BAR78533 . "putative cysteine protease ywpE [Bacillus anthracis]" . . . . . 100.00 233 100.00 100.00 4.64e-148 . . . . 26510 1 7 no DBJ BAR86244 . "sortase [Bacillus thuringiensis serovar tolworthi]" . . . . . 100.00 210 98.10 99.52 8.86e-146 . . . . 26510 1 8 no DBJ GAE96182 . "sortase A, LPXTG specific [Bacillus anthracis CZC5]" . . . . . 100.00 210 100.00 100.00 1.40e-148 . . . . 26510 1 9 no DBJ GAO57723 . "LPXTG-site transpeptidase [Bacillus anthracis]" . . . . . 100.00 210 100.00 100.00 1.40e-148 . . . . 26510 1 10 no EMBL CCW04836 . "Sortase A, LPXTG specific [Bacillus sp. GeD10]" . . . . . 100.00 210 98.10 99.52 2.75e-146 . . . . 26510 1 11 no EMBL CDN34078 . "unnamed protein product [Bacillus thuringiensis DB27]" . . . . . 100.00 210 98.10 99.52 2.52e-146 . . . . 26510 1 12 no EMBL CEY33381 . "sortase A [Streptococcus pneumoniae]" . . . . . 100.00 210 98.57 100.00 5.51e-147 . . . . 26510 1 13 no EMBL CGF95881 . "sortase A [Streptococcus pneumoniae]" . . . . . 100.00 210 98.57 100.00 5.51e-147 . . . . 26510 1 14 no EMBL CGG53955 . "sortase A [Streptococcus pneumoniae]" . . . . . 100.00 210 98.57 100.00 5.51e-147 . . . . 26510 1 15 no GB AAP07696 . "Sortase [Bacillus cereus ATCC 14579]" . . . . . 100.00 210 98.10 99.52 8.86e-146 . . . . 26510 1 16 no GB AAP24701 . "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Ames]" . . . . . 100.00 233 100.00 100.00 4.64e-148 . . . . 26510 1 17 no GB AAS39688 . "LPXTG-site transpeptidase family protein [Bacillus cereus ATCC 10987]" . . . . . 100.00 210 99.52 100.00 5.73e-148 . . . . 26510 1 18 no GB AAT29792 . "LPXTG-site transpeptidase family protein [Bacillus anthracis str. 'Ames Ancestor']" . . . . . 100.00 233 100.00 100.00 4.64e-148 . . . . 26510 1 19 no GB AAT52982 . "LPXTG-site transpeptidase family protein [Bacillus anthracis str. Sterne]" . . . . . 100.00 210 100.00 100.00 1.40e-148 . . . . 26510 1 20 no REF NP_830495 . "sortase [Bacillus cereus ATCC 14579]" . . . . . 100.00 210 98.10 99.52 8.86e-146 . . . . 26510 1 21 no REF NP_843215 . "LPXTG family transpeptidase [Bacillus anthracis str. Ames]" . . . . . 100.00 233 100.00 100.00 4.64e-148 . . . . 26510 1 22 no REF WP_001041406 . "sortase [Bacillus cereus]" . . . . . 100.00 210 97.62 99.52 2.73e-145 . . . . 26510 1 23 no REF WP_001041710 . "sortase [Bacillus cereus]" . . . . . 100.00 210 98.10 99.52 5.30e-146 . . . . 26510 1 24 no REF WP_001041711 . "sortase [Bacillus cereus]" . . . . . 100.00 210 98.10 99.05 6.52e-146 . . . . 26510 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 1 MET . 26510 1 2 2 ASN . 26510 1 3 3 LYS . 26510 1 4 4 GLN . 26510 1 5 5 ARG . 26510 1 6 6 ILE . 26510 1 7 7 TYR . 26510 1 8 8 SER . 26510 1 9 9 ILE . 26510 1 10 10 VAL . 26510 1 11 11 ALA . 26510 1 12 12 ILE . 26510 1 13 13 LEU . 26510 1 14 14 LEU . 26510 1 15 15 PHE . 26510 1 16 16 VAL . 26510 1 17 17 VAL . 26510 1 18 18 GLY . 26510 1 19 19 GLY . 26510 1 20 20 VAL . 26510 1 21 21 LEU . 26510 1 22 22 ILE . 26510 1 23 23 GLY . 26510 1 24 24 LYS . 26510 1 25 25 PRO . 26510 1 26 26 PHE . 26510 1 27 27 TYR . 26510 1 28 28 ASP . 26510 1 29 29 GLY . 26510 1 30 30 TYR . 26510 1 31 31 GLN . 26510 1 32 32 ALA . 26510 1 33 33 GLU . 26510 1 34 34 LYS . 26510 1 35 35 LYS . 26510 1 36 36 GLN . 26510 1 37 37 THR . 26510 1 38 38 GLU . 26510 1 39 39 ASN . 26510 1 40 40 VAL . 26510 1 41 41 GLN . 26510 1 42 42 ALA . 26510 1 43 43 VAL . 26510 1 44 44 GLN . 26510 1 45 45 LYS . 26510 1 46 46 MET . 26510 1 47 47 ASP . 26510 1 48 48 TYR . 26510 1 49 49 GLU . 26510 1 50 50 LYS . 26510 1 51 51 HIS . 26510 1 52 52 GLU . 26510 1 53 53 THR . 26510 1 54 54 GLU . 26510 1 55 55 PHE . 26510 1 56 56 VAL . 26510 1 57 57 ASP . 26510 1 58 58 ALA . 26510 1 59 59 SER . 26510 1 60 60 LYS . 26510 1 61 61 ILE . 26510 1 62 62 ASP . 26510 1 63 63 GLN . 26510 1 64 64 PRO . 26510 1 65 65 ASP . 26510 1 66 66 LEU . 26510 1 67 67 ALA . 26510 1 68 68 GLU . 26510 1 69 69 VAL . 26510 1 70 70 ALA . 26510 1 71 71 ASN . 26510 1 72 72 ALA . 26510 1 73 73 SER . 26510 1 74 74 LEU . 26510 1 75 75 ASP . 26510 1 76 76 LYS . 26510 1 77 77 LYS . 26510 1 78 78 GLN . 26510 1 79 79 VAL . 26510 1 80 80 ILE . 26510 1 81 81 GLY . 26510 1 82 82 ARG . 26510 1 83 83 ILE . 26510 1 84 84 SER . 26510 1 85 85 ILE . 26510 1 86 86 PRO . 26510 1 87 87 SER . 26510 1 88 88 VAL . 26510 1 89 89 SER . 26510 1 90 90 LEU . 26510 1 91 91 GLU . 26510 1 92 92 LEU . 26510 1 93 93 PRO . 26510 1 94 94 VAL . 26510 1 95 95 LEU . 26510 1 96 96 LYS . 26510 1 97 97 SER . 26510 1 98 98 SER . 26510 1 99 99 THR . 26510 1 100 100 GLU . 26510 1 101 101 LYS . 26510 1 102 102 ASN . 26510 1 103 103 LEU . 26510 1 104 104 LEU . 26510 1 105 105 SER . 26510 1 106 106 GLY . 26510 1 107 107 ALA . 26510 1 108 108 ALA . 26510 1 109 109 THR . 26510 1 110 110 VAL . 26510 1 111 111 LYS . 26510 1 112 112 GLU . 26510 1 113 113 ASN . 26510 1 114 114 GLN . 26510 1 115 115 VAL . 26510 1 116 116 MET . 26510 1 117 117 GLY . 26510 1 118 118 LYS . 26510 1 119 119 GLY . 26510 1 120 120 ASN . 26510 1 121 121 TYR . 26510 1 122 122 ALA . 26510 1 123 123 LEU . 26510 1 124 124 ALA . 26510 1 125 125 GLY . 26510 1 126 126 HIS . 26510 1 127 127 ASN . 26510 1 128 128 MET . 26510 1 129 129 SER . 26510 1 130 130 LYS . 26510 1 131 131 LYS . 26510 1 132 132 GLY . 26510 1 133 133 VAL . 26510 1 134 134 LEU . 26510 1 135 135 PHE . 26510 1 136 136 SER . 26510 1 137 137 ASP . 26510 1 138 138 ILE . 26510 1 139 139 ALA . 26510 1 140 140 SER . 26510 1 141 141 LEU . 26510 1 142 142 LYS . 26510 1 143 143 LYS . 26510 1 144 144 GLY . 26510 1 145 145 ASP . 26510 1 146 146 LYS . 26510 1 147 147 ILE . 26510 1 148 148 TYR . 26510 1 149 149 LEU . 26510 1 150 150 TYR . 26510 1 151 151 ASP . 26510 1 152 152 ASN . 26510 1 153 153 GLU . 26510 1 154 154 ASN . 26510 1 155 155 GLU . 26510 1 156 156 TYR . 26510 1 157 157 GLU . 26510 1 158 158 TYR . 26510 1 159 159 ALA . 26510 1 160 160 VAL . 26510 1 161 161 THR . 26510 1 162 162 GLY . 26510 1 163 163 VAL . 26510 1 164 164 SER . 26510 1 165 165 GLU . 26510 1 166 166 VAL . 26510 1 167 167 THR . 26510 1 168 168 PRO . 26510 1 169 169 ASP . 26510 1 170 170 LYS . 26510 1 171 171 TRP . 26510 1 172 172 GLU . 26510 1 173 173 VAL . 26510 1 174 174 VAL . 26510 1 175 175 GLU . 26510 1 176 176 ASP . 26510 1 177 177 HIS . 26510 1 178 178 GLY . 26510 1 179 179 LYS . 26510 1 180 180 ASP . 26510 1 181 181 GLU . 26510 1 182 182 ILE . 26510 1 183 183 THR . 26510 1 184 184 LEU . 26510 1 185 185 ILE . 26510 1 186 186 THR . 26510 1 187 187 CYS . 26510 1 188 188 VAL . 26510 1 189 189 SER . 26510 1 190 190 VAL . 26510 1 191 191 LYS . 26510 1 192 192 ASP . 26510 1 193 193 ASN . 26510 1 194 194 SER . 26510 1 195 195 LYS . 26510 1 196 196 ARG . 26510 1 197 197 TYR . 26510 1 198 198 VAL . 26510 1 199 199 VAL . 26510 1 200 200 ALA . 26510 1 201 201 GLY . 26510 1 202 202 ASP . 26510 1 203 203 LEU . 26510 1 204 204 VAL . 26510 1 205 205 GLY . 26510 1 206 206 THR . 26510 1 207 207 LYS . 26510 1 208 208 ALA . 26510 1 209 209 LYS . 26510 1 210 210 LYS . 26510 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 . MET 1 1 26510 1 . ASN 2 2 26510 1 . LYS 3 3 26510 1 . GLN 4 4 26510 1 . ARG 5 5 26510 1 . ILE 6 6 26510 1 . TYR 7 7 26510 1 . SER 8 8 26510 1 . ILE 9 9 26510 1 . VAL 10 10 26510 1 . ALA 11 11 26510 1 . ILE 12 12 26510 1 . LEU 13 13 26510 1 . LEU 14 14 26510 1 . PHE 15 15 26510 1 . VAL 16 16 26510 1 . VAL 17 17 26510 1 . GLY 18 18 26510 1 . GLY 19 19 26510 1 . VAL 20 20 26510 1 . LEU 21 21 26510 1 . ILE 22 22 26510 1 . GLY 23 23 26510 1 . LYS 24 24 26510 1 . PRO 25 25 26510 1 . PHE 26 26 26510 1 . TYR 27 27 26510 1 . ASP 28 28 26510 1 . GLY 29 29 26510 1 . TYR 30 30 26510 1 . GLN 31 31 26510 1 . ALA 32 32 26510 1 . GLU 33 33 26510 1 . LYS 34 34 26510 1 . LYS 35 35 26510 1 . GLN 36 36 26510 1 . THR 37 37 26510 1 . GLU 38 38 26510 1 . ASN 39 39 26510 1 . VAL 40 40 26510 1 . GLN 41 41 26510 1 . ALA 42 42 26510 1 . VAL 43 43 26510 1 . GLN 44 44 26510 1 . LYS 45 45 26510 1 . MET 46 46 26510 1 . ASP 47 47 26510 1 . TYR 48 48 26510 1 . GLU 49 49 26510 1 . LYS 50 50 26510 1 . HIS 51 51 26510 1 . GLU 52 52 26510 1 . THR 53 53 26510 1 . GLU 54 54 26510 1 . PHE 55 55 26510 1 . VAL 56 56 26510 1 . ASP 57 57 26510 1 . ALA 58 58 26510 1 . SER 59 59 26510 1 . LYS 60 60 26510 1 . ILE 61 61 26510 1 . ASP 62 62 26510 1 . GLN 63 63 26510 1 . PRO 64 64 26510 1 . ASP 65 65 26510 1 . LEU 66 66 26510 1 . ALA 67 67 26510 1 . GLU 68 68 26510 1 . VAL 69 69 26510 1 . ALA 70 70 26510 1 . ASN 71 71 26510 1 . ALA 72 72 26510 1 . SER 73 73 26510 1 . LEU 74 74 26510 1 . ASP 75 75 26510 1 . LYS 76 76 26510 1 . LYS 77 77 26510 1 . GLN 78 78 26510 1 . VAL 79 79 26510 1 . ILE 80 80 26510 1 . GLY 81 81 26510 1 . ARG 82 82 26510 1 . ILE 83 83 26510 1 . SER 84 84 26510 1 . ILE 85 85 26510 1 . PRO 86 86 26510 1 . SER 87 87 26510 1 . VAL 88 88 26510 1 . SER 89 89 26510 1 . LEU 90 90 26510 1 . GLU 91 91 26510 1 . LEU 92 92 26510 1 . PRO 93 93 26510 1 . VAL 94 94 26510 1 . LEU 95 95 26510 1 . LYS 96 96 26510 1 . SER 97 97 26510 1 . SER 98 98 26510 1 . THR 99 99 26510 1 . GLU 100 100 26510 1 . LYS 101 101 26510 1 . ASN 102 102 26510 1 . LEU 103 103 26510 1 . LEU 104 104 26510 1 . SER 105 105 26510 1 . GLY 106 106 26510 1 . ALA 107 107 26510 1 . ALA 108 108 26510 1 . THR 109 109 26510 1 . VAL 110 110 26510 1 . LYS 111 111 26510 1 . GLU 112 112 26510 1 . ASN 113 113 26510 1 . GLN 114 114 26510 1 . VAL 115 115 26510 1 . MET 116 116 26510 1 . GLY 117 117 26510 1 . LYS 118 118 26510 1 . GLY 119 119 26510 1 . ASN 120 120 26510 1 . TYR 121 121 26510 1 . ALA 122 122 26510 1 . LEU 123 123 26510 1 . ALA 124 124 26510 1 . GLY 125 125 26510 1 . HIS 126 126 26510 1 . ASN 127 127 26510 1 . MET 128 128 26510 1 . SER 129 129 26510 1 . LYS 130 130 26510 1 . LYS 131 131 26510 1 . GLY 132 132 26510 1 . VAL 133 133 26510 1 . LEU 134 134 26510 1 . PHE 135 135 26510 1 . SER 136 136 26510 1 . ASP 137 137 26510 1 . ILE 138 138 26510 1 . ALA 139 139 26510 1 . SER 140 140 26510 1 . LEU 141 141 26510 1 . LYS 142 142 26510 1 . LYS 143 143 26510 1 . GLY 144 144 26510 1 . ASP 145 145 26510 1 . LYS 146 146 26510 1 . ILE 147 147 26510 1 . TYR 148 148 26510 1 . LEU 149 149 26510 1 . TYR 150 150 26510 1 . ASP 151 151 26510 1 . ASN 152 152 26510 1 . GLU 153 153 26510 1 . ASN 154 154 26510 1 . GLU 155 155 26510 1 . TYR 156 156 26510 1 . GLU 157 157 26510 1 . TYR 158 158 26510 1 . ALA 159 159 26510 1 . VAL 160 160 26510 1 . THR 161 161 26510 1 . GLY 162 162 26510 1 . VAL 163 163 26510 1 . SER 164 164 26510 1 . GLU 165 165 26510 1 . VAL 166 166 26510 1 . THR 167 167 26510 1 . PRO 168 168 26510 1 . ASP 169 169 26510 1 . LYS 170 170 26510 1 . TRP 171 171 26510 1 . GLU 172 172 26510 1 . VAL 173 173 26510 1 . VAL 174 174 26510 1 . GLU 175 175 26510 1 . ASP 176 176 26510 1 . HIS 177 177 26510 1 . GLY 178 178 26510 1 . LYS 179 179 26510 1 . ASP 180 180 26510 1 . GLU 181 181 26510 1 . ILE 182 182 26510 1 . THR 183 183 26510 1 . LEU 184 184 26510 1 . ILE 185 185 26510 1 . THR 186 186 26510 1 . CYS 187 187 26510 1 . VAL 188 188 26510 1 . SER 189 189 26510 1 . VAL 190 190 26510 1 . LYS 191 191 26510 1 . ASP 192 192 26510 1 . ASN 193 193 26510 1 . SER 194 194 26510 1 . LYS 195 195 26510 1 . ARG 196 196 26510 1 . TYR 197 197 26510 1 . VAL 198 198 26510 1 . VAL 199 199 26510 1 . ALA 200 200 26510 1 . GLY 201 201 26510 1 . ASP 202 202 26510 1 . LEU 203 203 26510 1 . VAL 204 204 26510 1 . GLY 205 205 26510 1 . THR 206 206 26510 1 . LYS 207 207 26510 1 . ALA 208 208 26510 1 . LYS 209 209 26510 1 . LYS 210 210 26510 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26510 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ba-SrtA . 1392 organism . 'Bacillus anthracis' anthrax . . Bacteria . Bacillus anthracis . . . . . . . . . . . . . . . . . . . . . 26510 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26510 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ba-SrtA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . 'pET15b expression plasmids were used to produce the protein' . . 26510 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26510 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Ba-SrtA '[U-100% 15N]' . . 1 $Ba-SrtA . . 4 . . mM . . . . 26510 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 26510 1 3 BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 26510 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 26510 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26510 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26510 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Ba-SrtA '[U-100% 13C; U-100% 15N]' . . 1 $Ba-SrtA . . 2.5 . . mM . . . . 26510 2 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 26510 2 3 BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 26510 2 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 26510 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 26510 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 26510 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ba-SrtA '[U-100% 13C; U-100% 15N]' . . 1 $Ba-SrtA . . 2.5 . . mM . . . . 26510 3 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 26510 3 3 BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 26510 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 26510 3 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 26510 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 298 . K 26510 1 pH 6.0 . pH 26510 1 pressure 1 . atm 26510 1 stop_ save_ ############################ # Computer software used # ############################ save_Modelfree _Software.Sf_category software _Software.Sf_framecode Modelfree _Software.Entry_ID 26510 _Software.ID 1 _Software.Name Modelfree _Software.Version 4.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 26510 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Model-free analysis' 26510 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26510 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26510 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26510 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 26510 _Software.ID 3 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 26510 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26510 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26510 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26510 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26510 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26510 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26510 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26510 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26510 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26510 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26510 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26510 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC 1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 2 '2D 1H-15N HSQC 2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 3 '2D 1H-15N HSQC 3' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 4 '15N-{1H} NOE 1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 5 '15N-{1H} NOE 2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 6 '15N-{1H} NOE 3' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26510 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26510 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength 600 _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 1H-15N HSQC 1' . . . 26510 1 2 '2D 1H-15N HSQC 2' . . . 26510 1 3 '2D 1H-15N HSQC 3' . . . 26510 1 4 '15N-{1H} NOE 1' . . . 26510 1 5 '15N-{1H} NOE 2' . . . 26510 1 6 '15N-{1H} NOE 3' . . . 26510 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $Modelfree . . 26510 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 60 60 LYS N N 15 0.495 0.020 1299.4 67.3 . . . . . . . 5 0.870 0.016 0.569 0.019 . . . . . . . . . 26510 1 2 . 1 1 61 61 ILE N N 15 0.558 0.024 1044.7 74.2 . . . . . . . 5 0.915 0.032 0.610 0.026 . . . . . . . . . 26510 1 3 . 1 1 65 65 ASP N N 15 0.640 0.013 1265.5 55.7 . . . . . . . 5 0.854 0.012 0.750 0.13 . . . . . . . . . 26510 1 4 . 1 1 66 66 LEU N N 15 0.795 0.021 50.8 8.6 . . . . 1.750 0.404 . 4 . . . . . . . . . . . . . 26510 1 5 . 1 1 67 67 ALA N N 15 0.580 0.021 1085.2 142.7 . . . . . . . 5 0.778 0.026 0.746 0.036 . . . . . . . . . 26510 1 6 . 1 1 72 72 ALA N N 15 0.614 0.014 1989.8 1205.5 . . . . . . . 5 0.753 0.016 0.815 0.025 . . . . . . . . . 26510 1 7 . 1 1 73 73 SER N N 15 0.805 0.012 596.8 117.1 . . . . . . . 5 0.913 0.012 0.882 0.013 . . . . . . . . . 26510 1 8 . 1 1 75 75 ASP N N 15 0.910 0.024 57.4 35.4 . . . . 5.221 0.488 . 4 . . . . . . . . . . . . . 26510 1 9 . 1 1 76 76 LYS N N 15 0.888 0.008 53.3 9.2 . . . . 4.446 0.208 . 4 . . . . . . . . . . . . . 26510 1 10 . 1 1 77 77 LYS N N 15 0.902 0.007 55.5 8.6 . . . . . . . 2 . . . . . . . . . . . . . 26510 1 11 . 1 1 78 78 GLN N N 15 0.855 0.027 . . . . . . 4.769 0.412 . 3 . . . . . . . . . . . . . 26510 1 12 . 1 1 79 79 VAL N N 15 0.904 0.085 . . . . . . 4.494 1.248 . 3 . . . . . . . . . . . . . 26510 1 13 . 1 1 80 80 ILE N N 15 0.918 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 14 . 1 1 81 81 GLY N N 15 0.898 0.015 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 15 . 1 1 82 82 ARG N N 15 0.937 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 16 . 1 1 83 83 ILE N N 15 0.958 0.011 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 17 . 1 1 84 84 SER N N 15 0.978 0.008 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 18 . 1 1 85 85 ILE N N 15 0.880 0.007 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 19 . 1 1 88 88 VAL N N 15 0.846 0.012 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 20 . 1 1 90 90 LEU N N 15 0.924 0.004 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 21 . 1 1 91 91 GLU N N 15 0.846 0.013 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 22 . 1 1 92 92 LEU N N 15 0.912 0.002 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 23 . 1 1 94 94 VAL N N 15 0.717 0.010 1882.1 330.5 . . . . . . . 5 0.817 0.013 0.878 0.021 . . . . . . . . . 26510 1 24 . 1 1 95 95 LEU N N 15 0.735 0.024 . . . . . . 2.884 0.397 . 3 . . . . . . . . . . . . . 26510 1 25 . 1 1 96 96 LYS N N 15 0.862 0.027 . . . . . . 2.827 0.409 . 3 . . . . . . . . . . . . . 26510 1 26 . 1 1 98 98 SER N N 15 0.928 0.057 . . . . . . 2.510 0.853 . 3 . . . . . . . . . . . . . 26510 1 27 . 1 1 100 100 GLU N N 15 0.888 0.014 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 28 . 1 1 101 101 LYS N N 15 0.969 0.007 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 29 . 1 1 102 102 ASN N N 15 0.931 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 30 . 1 1 103 103 LEU N N 15 0.922 0.022 . . . . . . 1.516 0.474 . 3 . . . . . . . . . . . . . 26510 1 31 . 1 1 105 105 SER N N 15 0.921 0.014 . . . . . . 4.366 0.352 . 3 . . . . . . . . . . . . . 26510 1 32 . 1 1 107 107 ALA N N 15 0.750 0.046 . . . . . . 2.929 0.686 . 3 . . . . . . . . . . . . . 26510 1 33 . 1 1 108 108 ALA N N 15 0.937 0.008 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 34 . 1 1 109 109 THR N N 15 0.843 0.018 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 35 . 1 1 111 111 LYS N N 15 0.839 0.009 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 36 . 1 1 112 112 GLU N N 15 0.779 0.006 1801.8 600.0 . . . . . . . 5 0.842 0.009 0.926 0.013 . . . . . . . . . 26510 1 37 . 1 1 113 113 ASN N N 15 0.751 0.014 2343.4 1638.1 . . . . . . . 5 0.837 0.011 0.897 0.020 . . . . . . . . . 26510 1 38 . 1 1 115 115 VAL N N 15 0.862 0.006 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 39 . 1 1 116 116 MET N N 15 0.813 0.014 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 40 . 1 1 118 118 LYS N N 15 0.903 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 41 . 1 1 119 119 GLY N N 15 0.829 0.008 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 42 . 1 1 121 121 TYR N N 15 0.901 0.024 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 43 . 1 1 122 122 ALA N N 15 0.847 0.041 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 44 . 1 1 124 124 ALA N N 15 0.878 0.019 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 45 . 1 1 125 125 GLY N N 15 0.814 0.031 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 46 . 1 1 131 131 LYS N N 15 0.839 0.009 . . . . . . 3.795 0.193 . 3 . . . . . . . . . . . . . 26510 1 47 . 1 1 132 132 GLY N N 15 0.842 0.048 . . . . . . 3.096 0.716 . 3 . . . . . . . . . . . . . 26510 1 48 . 1 1 133 133 VAL N N 15 0.848 0.006 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 49 . 1 1 134 134 LEU N N 15 0.796 0.053 . . . . . . 3.928 0.974 . 3 . . . . . . . . . . . . . 26510 1 50 . 1 1 135 135 PHE N N 15 1.000 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 51 . 1 1 137 137 ASP N N 15 1.000 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 52 . 1 1 140 140 SER N N 15 0.881 0.011 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 53 . 1 1 143 143 LYS N N 15 0.812 0.007 14.4 2.5 . . . . . . . 2 . . . . . . . . . . . . . 26510 1 54 . 1 1 144 144 GLY N N 15 0.844 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 55 . 1 1 146 146 LYS N N 15 0.824 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 56 . 1 1 147 147 ILE N N 15 0.865 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 57 . 1 1 149 149 LEU N N 15 0.917 0.002 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 58 . 1 1 150 150 TYR N N 15 0.913 0.004 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 59 . 1 1 151 151 ASP N N 15 0.871 0.013 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 60 . 1 1 153 153 GLU N N 15 0.793 0.004 9.3 2.5 . . . . . . . 2 . . . . . . . . . . . . . 26510 1 61 . 1 1 154 154 ASN N N 15 0.860 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 62 . 1 1 157 157 GLU N N 15 0.896 0.004 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 63 . 1 1 158 158 TYR N N 15 0.874 0.024 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 64 . 1 1 159 159 ALA N N 15 0.850 0.002 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 65 . 1 1 160 160 VAL N N 15 0.873 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 66 . 1 1 161 161 THR N N 15 0.926 0.007 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 67 . 1 1 162 162 GLY N N 15 0.820 0.016 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 68 . 1 1 164 164 SER N N 15 0.874 0.003 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 69 . 1 1 165 165 GLU N N 15 0.873 0.008 21.2 5.9 . . . . . . . 2 . . . . . . . . . . . . . 26510 1 70 . 1 1 166 166 VAL N N 15 0.722 0.075 . . . . . . 4.007 1.105 . 3 . . . . . . . . . . . . . 26510 1 71 . 1 1 167 167 THR N N 15 0.842 0.024 . . . . . . 7.624 0.490 . 3 . . . . . . . . . . . . . 26510 1 72 . 1 1 169 169 ASP N N 15 0.811 0.006 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 73 . 1 1 170 170 LYS N N 15 0.861 0.011 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 74 . 1 1 171 171 TRP N N 15 0.922 0.019 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 75 . 1 1 176 176 ASP N N 15 0.844 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 76 . 1 1 177 177 HIS N N 15 0.840 0.011 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 77 . 1 1 178 178 GLY N N 15 0.882 0.021 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 78 . 1 1 179 179 LYS N N 15 0.848 0.004 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 79 . 1 1 180 180 ASP N N 15 0.826 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 80 . 1 1 182 182 ILE N N 15 0.924 0.005 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 81 . 1 1 183 183 THR N N 15 0.905 0.009 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 82 . 1 1 198 198 VAL N N 15 0.872 0.013 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 83 . 1 1 200 200 ALA N N 15 0.894 0.013 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 84 . 1 1 201 201 GLY N N 15 0.794 0.032 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 85 . 1 1 204 204 VAL N N 15 0.898 0.007 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 86 . 1 1 205 205 GLY N N 15 0.786 0.052 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 87 . 1 1 206 206 THR N N 15 0.812 0.006 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 88 . 1 1 207 207 LYS N N 15 0.870 0.004 . . . . . . . . . 1 . . . . . . . . . . . . . 26510 1 89 . 1 1 208 208 ALA N N 15 0.731 0.025 1288.4 252.4 . . . . . . . 5 0.796 0.016 0.919 0.017 . . . . . . . . . 26510 1 90 . 1 1 209 209 LYS N N 15 0.655 0.005 1274.4 93.1 . . . . . . . 5 0.791 0.010 0.828 0.015 . . . . . . . . . 26510 1 91 . 1 1 210 210 LYS N N 15 0.310 0.019 1114.2 19.9 . . . . . . . 5 0.790 0.012 0.393 0.019 . . . . . . . . . 26510 1 stop_ save_