data_25192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25192 _Entry.Title ; Haddock model of Bacillus subtilis L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-02 _Entry.Accession_date 2014-09-02 _Entry.Last_release_date 2016-06-29 _Entry.Original_release_date 2016-06-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Paul Schanda . . . . 25192 2 Sebastien Triboulet . . . . 25192 3 Cedric Laguri . . . . 25192 4 Catherine Bougault . . . . 25192 5 Isabel Ayala . . . . 25192 6 Morgane Callon . . . . 25192 7 Michel Arthur . . . . 25192 8 Jean-Pierre Simorre . . . . 25192 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25192 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Peptidoglycan Biosynthesis' . 25192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 25192 '15N chemical shifts' 192 25192 '1H chemical shifts' 192 25192 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 . . 2016-06-29 . original BMRB . 25192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18037 'NMR STRUCTURE OF THE IMIPENEM-ACYLATED L,D-TRANSPEPTIDASE FROM BACILLUS SUBTILIS' 25192 PDB 2MTZ 'BMRB Entry Tracking System' 25192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25429710 _Citation.Full_citation . _Citation.Title ; Atomic model of a cell-wall cross-linking enzyme in complex with an intact bacterial peptidoglycan ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 136 _Citation.Journal_issue 51 _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 17852 _Citation.Page_last 17860 _Citation.Year 2014 _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 Paul Schanda . . . . 25192 1 2 Sebastien Triboulet . . . . 25192 1 3 Cedric Laguri . . . . 25192 1 4 Catherine Bougault . . . . 25192 1 5 Isabel Ayala . . . . 25192 1 6 Morgane Callon . . . . 25192 1 7 Michel Arthur . . . . 25192 1 8 Jean-Pierre Simorre . . . . 25192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25192 _Assembly.ID 1 _Assembly.Name 'L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 8 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25192 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25192 1 3 entity_3_1 3 $entity_3 C . yes native no no . . . 25192 1 4 entity_3_2 3 $entity_3 D . yes native no no . . . 25192 1 5 entity_3_3 3 $entity_3 E . yes native no no . . . 25192 1 6 entity_3_4 3 $entity_3 F . yes native no no . . . 25192 1 7 entity_3_5 3 $entity_3 G . yes native no no . . . 25192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRKLLTYQVKQGDTLNSIAA DFRISTAALLQANPSLQAGL TAGQSIVIPGLPDPYTIPYH IAVSIGAKTLTLSLNNRVMK TYPIAVGKILTQTPTGEFYI INRQRNPGGPFGAYWLSLSK QHYGIHGTNNPASIGKAVSK GCIRMHNKDVIELASIVPNG TRVTINRGS ; _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18132.004 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25192 1 2 2 ARG . 25192 1 3 3 LYS . 25192 1 4 4 LEU . 25192 1 5 5 LEU . 25192 1 6 6 THR . 25192 1 7 7 TYR . 25192 1 8 8 GLN . 25192 1 9 9 VAL . 25192 1 10 10 LYS . 25192 1 11 11 GLN . 25192 1 12 12 GLY . 25192 1 13 13 ASP . 25192 1 14 14 THR . 25192 1 15 15 LEU . 25192 1 16 16 ASN . 25192 1 17 17 SER . 25192 1 18 18 ILE . 25192 1 19 19 ALA . 25192 1 20 20 ALA . 25192 1 21 21 ASP . 25192 1 22 22 PHE . 25192 1 23 23 ARG . 25192 1 24 24 ILE . 25192 1 25 25 SER . 25192 1 26 26 THR . 25192 1 27 27 ALA . 25192 1 28 28 ALA . 25192 1 29 29 LEU . 25192 1 30 30 LEU . 25192 1 31 31 GLN . 25192 1 32 32 ALA . 25192 1 33 33 ASN . 25192 1 34 34 PRO . 25192 1 35 35 SER . 25192 1 36 36 LEU . 25192 1 37 37 GLN . 25192 1 38 38 ALA . 25192 1 39 39 GLY . 25192 1 40 40 LEU . 25192 1 41 41 THR . 25192 1 42 42 ALA . 25192 1 43 43 GLY . 25192 1 44 44 GLN . 25192 1 45 45 SER . 25192 1 46 46 ILE . 25192 1 47 47 VAL . 25192 1 48 48 ILE . 25192 1 49 49 PRO . 25192 1 50 50 GLY . 25192 1 51 51 LEU . 25192 1 52 52 PRO . 25192 1 53 53 ASP . 25192 1 54 54 PRO . 25192 1 55 55 TYR . 25192 1 56 56 THR . 25192 1 57 57 ILE . 25192 1 58 58 PRO . 25192 1 59 59 TYR . 25192 1 60 60 HIS . 25192 1 61 61 ILE . 25192 1 62 62 ALA . 25192 1 63 63 VAL . 25192 1 64 64 SER . 25192 1 65 65 ILE . 25192 1 66 66 GLY . 25192 1 67 67 ALA . 25192 1 68 68 LYS . 25192 1 69 69 THR . 25192 1 70 70 LEU . 25192 1 71 71 THR . 25192 1 72 72 LEU . 25192 1 73 73 SER . 25192 1 74 74 LEU . 25192 1 75 75 ASN . 25192 1 76 76 ASN . 25192 1 77 77 ARG . 25192 1 78 78 VAL . 25192 1 79 79 MET . 25192 1 80 80 LYS . 25192 1 81 81 THR . 25192 1 82 82 TYR . 25192 1 83 83 PRO . 25192 1 84 84 ILE . 25192 1 85 85 ALA . 25192 1 86 86 VAL . 25192 1 87 87 GLY . 25192 1 88 88 LYS . 25192 1 89 89 ILE . 25192 1 90 90 LEU . 25192 1 91 91 THR . 25192 1 92 92 GLN . 25192 1 93 93 THR . 25192 1 94 94 PRO . 25192 1 95 95 THR . 25192 1 96 96 GLY . 25192 1 97 97 GLU . 25192 1 98 98 PHE . 25192 1 99 99 TYR . 25192 1 100 100 ILE . 25192 1 101 101 ILE . 25192 1 102 102 ASN . 25192 1 103 103 ARG . 25192 1 104 104 GLN . 25192 1 105 105 ARG . 25192 1 106 106 ASN . 25192 1 107 107 PRO . 25192 1 108 108 GLY . 25192 1 109 109 GLY . 25192 1 110 110 PRO . 25192 1 111 111 PHE . 25192 1 112 112 GLY . 25192 1 113 113 ALA . 25192 1 114 114 TYR . 25192 1 115 115 TRP . 25192 1 116 116 LEU . 25192 1 117 117 SER . 25192 1 118 118 LEU . 25192 1 119 119 SER . 25192 1 120 120 LYS . 25192 1 121 121 GLN . 25192 1 122 122 HIS . 25192 1 123 123 TYR . 25192 1 124 124 GLY . 25192 1 125 125 ILE . 25192 1 126 126 HIS . 25192 1 127 127 GLY . 25192 1 128 128 THR . 25192 1 129 129 ASN . 25192 1 130 130 ASN . 25192 1 131 131 PRO . 25192 1 132 132 ALA . 25192 1 133 133 SER . 25192 1 134 134 ILE . 25192 1 135 135 GLY . 25192 1 136 136 LYS . 25192 1 137 137 ALA . 25192 1 138 138 VAL . 25192 1 139 139 SER . 25192 1 140 140 LYS . 25192 1 141 141 GLY . 25192 1 142 142 CYS . 25192 1 143 143 ILE . 25192 1 144 144 ARG . 25192 1 145 145 MET . 25192 1 146 146 HIS . 25192 1 147 147 ASN . 25192 1 148 148 LYS . 25192 1 149 149 ASP . 25192 1 150 150 VAL . 25192 1 151 151 ILE . 25192 1 152 152 GLU . 25192 1 153 153 LEU . 25192 1 154 154 ALA . 25192 1 155 155 SER . 25192 1 156 156 ILE . 25192 1 157 157 VAL . 25192 1 158 158 PRO . 25192 1 159 159 ASN . 25192 1 160 160 GLY . 25192 1 161 161 THR . 25192 1 162 162 ARG . 25192 1 163 163 VAL . 25192 1 164 164 THR . 25192 1 165 165 ILE . 25192 1 166 166 ASN . 25192 1 167 167 ARG . 25192 1 168 168 GLY . 25192 1 169 169 SER . 25192 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 25192 1 . ARG 2 2 25192 1 . LYS 3 3 25192 1 . LEU 4 4 25192 1 . LEU 5 5 25192 1 . THR 6 6 25192 1 . TYR 7 7 25192 1 . GLN 8 8 25192 1 . VAL 9 9 25192 1 . LYS 10 10 25192 1 . GLN 11 11 25192 1 . GLY 12 12 25192 1 . ASP 13 13 25192 1 . THR 14 14 25192 1 . LEU 15 15 25192 1 . ASN 16 16 25192 1 . SER 17 17 25192 1 . ILE 18 18 25192 1 . ALA 19 19 25192 1 . ALA 20 20 25192 1 . ASP 21 21 25192 1 . PHE 22 22 25192 1 . ARG 23 23 25192 1 . ILE 24 24 25192 1 . SER 25 25 25192 1 . THR 26 26 25192 1 . ALA 27 27 25192 1 . ALA 28 28 25192 1 . LEU 29 29 25192 1 . LEU 30 30 25192 1 . GLN 31 31 25192 1 . ALA 32 32 25192 1 . ASN 33 33 25192 1 . PRO 34 34 25192 1 . SER 35 35 25192 1 . LEU 36 36 25192 1 . GLN 37 37 25192 1 . ALA 38 38 25192 1 . GLY 39 39 25192 1 . LEU 40 40 25192 1 . THR 41 41 25192 1 . ALA 42 42 25192 1 . GLY 43 43 25192 1 . GLN 44 44 25192 1 . SER 45 45 25192 1 . ILE 46 46 25192 1 . VAL 47 47 25192 1 . ILE 48 48 25192 1 . PRO 49 49 25192 1 . GLY 50 50 25192 1 . LEU 51 51 25192 1 . PRO 52 52 25192 1 . ASP 53 53 25192 1 . PRO 54 54 25192 1 . TYR 55 55 25192 1 . THR 56 56 25192 1 . ILE 57 57 25192 1 . PRO 58 58 25192 1 . TYR 59 59 25192 1 . HIS 60 60 25192 1 . ILE 61 61 25192 1 . ALA 62 62 25192 1 . VAL 63 63 25192 1 . SER 64 64 25192 1 . ILE 65 65 25192 1 . GLY 66 66 25192 1 . ALA 67 67 25192 1 . LYS 68 68 25192 1 . THR 69 69 25192 1 . LEU 70 70 25192 1 . THR 71 71 25192 1 . LEU 72 72 25192 1 . SER 73 73 25192 1 . LEU 74 74 25192 1 . ASN 75 75 25192 1 . ASN 76 76 25192 1 . ARG 77 77 25192 1 . VAL 78 78 25192 1 . MET 79 79 25192 1 . LYS 80 80 25192 1 . THR 81 81 25192 1 . TYR 82 82 25192 1 . PRO 83 83 25192 1 . ILE 84 84 25192 1 . ALA 85 85 25192 1 . VAL 86 86 25192 1 . GLY 87 87 25192 1 . LYS 88 88 25192 1 . ILE 89 89 25192 1 . LEU 90 90 25192 1 . THR 91 91 25192 1 . GLN 92 92 25192 1 . THR 93 93 25192 1 . PRO 94 94 25192 1 . THR 95 95 25192 1 . GLY 96 96 25192 1 . GLU 97 97 25192 1 . PHE 98 98 25192 1 . TYR 99 99 25192 1 . ILE 100 100 25192 1 . ILE 101 101 25192 1 . ASN 102 102 25192 1 . ARG 103 103 25192 1 . GLN 104 104 25192 1 . ARG 105 105 25192 1 . ASN 106 106 25192 1 . PRO 107 107 25192 1 . GLY 108 108 25192 1 . GLY 109 109 25192 1 . PRO 110 110 25192 1 . PHE 111 111 25192 1 . GLY 112 112 25192 1 . ALA 113 113 25192 1 . TYR 114 114 25192 1 . TRP 115 115 25192 1 . LEU 116 116 25192 1 . SER 117 117 25192 1 . LEU 118 118 25192 1 . SER 119 119 25192 1 . LYS 120 120 25192 1 . GLN 121 121 25192 1 . HIS 122 122 25192 1 . TYR 123 123 25192 1 . GLY 124 124 25192 1 . ILE 125 125 25192 1 . HIS 126 126 25192 1 . GLY 127 127 25192 1 . THR 128 128 25192 1 . ASN 129 129 25192 1 . ASN 130 130 25192 1 . PRO 131 131 25192 1 . ALA 132 132 25192 1 . SER 133 133 25192 1 . ILE 134 134 25192 1 . GLY 135 135 25192 1 . LYS 136 136 25192 1 . ALA 137 137 25192 1 . VAL 138 138 25192 1 . SER 139 139 25192 1 . LYS 140 140 25192 1 . GLY 141 141 25192 1 . CYS 142 142 25192 1 . ILE 143 143 25192 1 . ARG 144 144 25192 1 . MET 145 145 25192 1 . HIS 146 146 25192 1 . ASN 147 147 25192 1 . LYS 148 148 25192 1 . ASP 149 149 25192 1 . VAL 150 150 25192 1 . ILE 151 151 25192 1 . GLU 152 152 25192 1 . LEU 153 153 25192 1 . ALA 154 154 25192 1 . SER 155 155 25192 1 . ILE 156 156 25192 1 . VAL 157 157 25192 1 . PRO 158 158 25192 1 . ASN 159 159 25192 1 . GLY 160 160 25192 1 . THR 161 161 25192 1 . ARG 162 162 25192 1 . VAL 163 163 25192 1 . THR 164 164 25192 1 . ILE 165 165 25192 1 . ASN 166 166 25192 1 . ARG 167 167 25192 1 . GLY 168 168 25192 1 . SER 169 169 25192 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25192 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NAG . 25192 2 2 2 AMU . 25192 2 3 3 NAG . 25192 2 4 4 AMU . 25192 2 5 5 NAG . 25192 2 6 6 AMU . 25192 2 7 7 NAG . 25192 2 8 8 AMU . 25192 2 9 9 NAG . 25192 2 10 10 AMU . 25192 2 11 11 NAG . 25192 2 12 12 AMU . 25192 2 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 . NAG 1 1 25192 2 . AMU 2 2 25192 2 . NAG 3 3 25192 2 . AMU 4 4 25192 2 . NAG 5 5 25192 2 . AMU 6 6 25192 2 . NAG 7 7 25192 2 . AMU 8 8 25192 2 . NAG 9 9 25192 2 . AMU 10 10 25192 2 . NAG 11 11 25192 2 . AMU 12 12 25192 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 25192 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 25192 3 2 2 FGA . 25192 3 3 3 API . 25192 3 4 4 DAL . 25192 3 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 . ALA 1 1 25192 3 . FGA 2 2 25192 3 . API 3 3 25192 3 . DAL 4 4 25192 3 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 25192 _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 . 1423 organism . 'Bacillus subtilis' 'Hay bacillus' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 25192 1 2 2 $entity_2 . 1423 organism . 'Bacillus subtilis' 'Hay bacillus' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 25192 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 25192 _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 K12 BL21(DE3) . . . . pET2818 . . . 25192 1 2 2 $entity_2 . 'purified from the natural source' 'Bacillus subtilis' . . . Bacillus subtilis . . . . . . . . . . 25192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 25192 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-02 _Chem_comp.Modified_date 2014-04-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 25192 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25192 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 25192 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 25192 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 25192 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 25192 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 25192 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 25192 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25192 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 25192 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 25192 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 25192 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 25192 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 25192 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 25192 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 25192 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 25192 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 25192 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 25192 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 25192 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 25192 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 25192 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 25192 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 25192 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 25192 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 25192 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 25192 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 25192 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 25192 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 25192 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 25192 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 25192 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 25192 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 25192 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 25192 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 25192 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 25192 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 25192 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 25192 NAG 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 C1 C2 no N 1 . 25192 NAG 2 . SING C1 O1 no N 2 . 25192 NAG 3 . SING C1 O5 no N 3 . 25192 NAG 4 . SING C1 H1 no N 4 . 25192 NAG 5 . SING C2 C3 no N 5 . 25192 NAG 6 . SING C2 N2 no N 6 . 25192 NAG 7 . SING C2 H2 no N 7 . 25192 NAG 8 . SING C3 C4 no N 8 . 25192 NAG 9 . SING C3 O3 no N 9 . 25192 NAG 10 . SING C3 H3 no N 10 . 25192 NAG 11 . SING C4 C5 no N 11 . 25192 NAG 12 . SING C4 O4 no N 12 . 25192 NAG 13 . SING C4 H4 no N 13 . 25192 NAG 14 . SING C5 C6 no N 14 . 25192 NAG 15 . SING C5 O5 no N 15 . 25192 NAG 16 . SING C5 H5 no N 16 . 25192 NAG 17 . SING C6 O6 no N 17 . 25192 NAG 18 . SING C6 H61 no N 18 . 25192 NAG 19 . SING C6 H62 no N 19 . 25192 NAG 20 . SING C7 C8 no N 20 . 25192 NAG 21 . SING C7 N2 no N 21 . 25192 NAG 22 . DOUB C7 O7 no N 22 . 25192 NAG 23 . SING C8 H81 no N 23 . 25192 NAG 24 . SING C8 H82 no N 24 . 25192 NAG 25 . SING C8 H83 no N 25 . 25192 NAG 26 . SING N2 HN2 no N 26 . 25192 NAG 27 . SING O1 HO1 no N 27 . 25192 NAG 28 . SING O3 HO3 no N 28 . 25192 NAG 29 . SING O4 HO4 no N 29 . 25192 NAG 30 . SING O6 HO6 no N 30 . 25192 NAG stop_ save_ save_chem_comp_AMU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMU _Chem_comp.Entry_ID 25192 _Chem_comp.ID AMU _Chem_comp.Provenance PDB _Chem_comp.Name 'BETA-N-ACETYLMURAMIC ACID' _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code AMU _Chem_comp.PDB_code AMU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AMU _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D0K _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 25192 AMU C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25192 AMU C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25192 AMU C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 25192 AMU ; InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1 ; InChI InChI 1.03 25192 AMU MNLRQHMNZILYPY-YVNCZSHWSA-N InChIKey InChI 1.03 25192 AMU O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 25192 AMU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25192 AMU 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25192 AMU 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 3.559 . 20.977 . 11.230 . -1.394 0.451 -1.565 1 . 25192 AMU C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 3.379 . 22.460 . 11.489 . -0.851 -0.137 -0.260 2 . 25192 AMU C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 4.663 . 23.332 . 11.476 . 0.660 0.106 -0.194 3 . 25192 AMU C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 5.710 . 22.651 . 12.360 . 1.304 -0.434 -1.475 4 . 25192 AMU C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 5.882 . 21.162 . 11.889 . 0.598 0.179 -2.686 5 . 25192 AMU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 6.885 . 20.387 . 12.722 . 1.255 -0.329 -3.971 6 . 25192 AMU C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 1.372 . 23.564 . 10.510 . -2.647 -0.011 1.381 7 . 25192 AMU C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 0.806 . 24.014 . 9.177 . -3.324 0.652 2.553 8 . 25192 AMU C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . 3.954 . 25.666 . 11.141 . 1.409 0.416 1.952 9 . 25192 AMU C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 2.819 . 26.554 . 11.635 . 1.262 -0.218 3.310 10 . 25192 AMU C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 5.212 . 26.479 . 10.864 . 2.814 1.006 1.814 11 . 25192 AMU O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 2.357 . 20.350 . 11.634 . -2.808 0.252 -1.623 12 . 25192 AMU O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 4.174 . 24.560 . 12.027 . 1.205 -0.570 0.939 13 . 25192 AMU O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 6.956 . 23.349 . 12.359 . 2.689 -0.084 -1.499 14 . 25192 AMU O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 4.635 . 20.485 . 11.999 . -0.779 -0.190 -2.681 15 . 25192 AMU O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.259 . 20.015 . 13.938 . 0.596 0.242 -5.102 16 . 25192 AMU O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 0.790 . 23.733 . 11.583 . -3.126 -1.011 0.891 17 . 25192 AMU O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 2.407 . 27.485 . 10.945 . 1.009 -1.396 3.402 18 . 25192 AMU O11 O11 O11 O11 . O . . N 0 . . . 1 no yes . . . . 2.281 . 26.213 . 12.804 . 1.412 0.523 4.418 19 . 25192 AMU N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 2.566 . 22.994 . 10.414 . -1.509 0.507 0.878 20 . 25192 AMU H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 3.779 . 20.777 . 10.155 . -1.176 1.519 -1.597 21 . 25192 AMU H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 2.949 . 22.513 . 12.516 . -1.046 -1.209 -0.235 22 . 25192 AMU H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 5.156 . 23.484 . 10.487 . 0.855 1.175 -0.110 23 . 25192 AMU H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 5.352 . 22.667 . 13.415 . 1.202 -1.519 -1.505 24 . 25192 AMU H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 6.250 . 21.206 . 10.837 . 0.682 1.265 -2.642 25 . 25192 AMU H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 7.314 . 19.515 . 12.175 . 2.307 -0.043 -3.979 26 . 25192 AMU H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 7.835 . 20.948 . 12.882 . 1.174 -1.416 -4.014 27 . 25192 AMU H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 1.332 . 23.861 . 8.206 . -4.222 0.093 2.817 28 . 25192 AMU H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -0.209 . 23.563 . 9.078 . -2.643 0.668 3.404 29 . 25192 AMU H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . 0.578 . 25.102 . 9.263 . -3.596 1.673 2.285 30 . 25192 AMU H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 3.652 . 25.221 . 10.163 . 0.670 1.209 1.840 31 . 25192 AMU H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 6.042 . 25.829 . 10.502 . 3.554 0.216 1.941 32 . 25192 AMU H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 5.010 . 27.316 . 10.156 . 2.925 1.452 0.825 33 . 25192 AMU H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . 5.517 . 27.076 . 11.754 . 2.964 1.770 2.576 34 . 25192 AMU HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 2.469 . 19.420 . 11.471 . -3.111 0.642 -2.454 35 . 25192 AMU HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 7.606 . 22.926 . 12.907 . 3.054 -0.443 -2.319 36 . 25192 AMU HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.887 . 19.529 . 14.459 . 1.040 -0.103 -5.888 37 . 25192 AMU HO11 HO11 HO11 HO11 . H . . N 0 . . . 0 no no . . . . 1.573 . 26.766 . 13.112 . 1.318 0.116 5.290 38 . 25192 AMU HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 2.881 . 22.964 . 9.444 . -1.126 1.308 1.270 39 . 25192 AMU 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 C1 C2 no N 1 . 25192 AMU 2 . SING C1 O1 no N 2 . 25192 AMU 3 . SING C1 O5 no N 3 . 25192 AMU 4 . SING C1 H1 no N 4 . 25192 AMU 5 . SING C2 C3 no N 5 . 25192 AMU 6 . SING C2 N2 no N 6 . 25192 AMU 7 . SING C2 H2 no N 7 . 25192 AMU 8 . SING C3 C4 no N 8 . 25192 AMU 9 . SING C3 O3 no N 9 . 25192 AMU 10 . SING C3 H3 no N 10 . 25192 AMU 11 . SING C4 C5 no N 11 . 25192 AMU 12 . SING C4 O4 no N 12 . 25192 AMU 13 . SING C4 H4 no N 13 . 25192 AMU 14 . SING C5 C6 no N 14 . 25192 AMU 15 . SING C5 O5 no N 15 . 25192 AMU 16 . SING C5 H5 no N 16 . 25192 AMU 17 . SING C6 O6 no N 17 . 25192 AMU 18 . SING C6 H61 no N 18 . 25192 AMU 19 . SING C6 H62 no N 19 . 25192 AMU 20 . SING C7 C8 no N 20 . 25192 AMU 21 . DOUB C7 O7 no N 21 . 25192 AMU 22 . SING C7 N2 no N 22 . 25192 AMU 23 . SING C8 H81 no N 23 . 25192 AMU 24 . SING C8 H82 no N 24 . 25192 AMU 25 . SING C8 H83 no N 25 . 25192 AMU 26 . SING C9 C10 no N 26 . 25192 AMU 27 . SING C9 C11 no N 27 . 25192 AMU 28 . SING C9 O3 no N 28 . 25192 AMU 29 . SING C9 H9 no N 29 . 25192 AMU 30 . DOUB C10 O10 no N 30 . 25192 AMU 31 . SING C10 O11 no N 31 . 25192 AMU 32 . SING C11 H111 no N 32 . 25192 AMU 33 . SING C11 H112 no N 33 . 25192 AMU 34 . SING C11 H113 no N 34 . 25192 AMU 35 . SING O1 HO1 no N 35 . 25192 AMU 36 . SING O4 HO4 no N 36 . 25192 AMU 37 . SING O6 HO6 no N 37 . 25192 AMU 38 . SING O11 HO11 no N 38 . 25192 AMU 39 . SING N2 HN2 no N 39 . 25192 AMU stop_ save_ save_chem_comp_FGA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FGA _Chem_comp.Entry_ID 25192 _Chem_comp.ID FGA _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-D-GLUTAMIC ACID' _Chem_comp.Type 'D-GAMMA-PEPTIDE, C-DELTA LINKING' _Chem_comp.BMRB_code FGA _Chem_comp.PDB_code FGA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code FGA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'D-GLUTAMIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 25192 FGA C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 25192 FGA InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 25192 FGA N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 25192 FGA N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 25192 FGA O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 25192 FGA WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 25192 FGA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 25192 FGA 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25192 FGA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 25192 FGA CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 25192 FGA C C C C . C . . N 0 . . . 1 no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 25192 FGA O O O O . O . . N 0 . . . 1 no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 25192 FGA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 25192 FGA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 25192 FGA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 25192 FGA OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 25192 FGA OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 25192 FGA OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 25192 FGA H H H H . H . . N 0 . . . 1 no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 25192 FGA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 25192 FGA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 25192 FGA HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 25192 FGA HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 25192 FGA HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 25192 FGA HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 25192 FGA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 25192 FGA HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 25192 FGA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25192 FGA 2 . SING N H no N 2 . 25192 FGA 3 . SING N H2 no N 3 . 25192 FGA 4 . SING CA C no N 4 . 25192 FGA 5 . SING CA CB no N 5 . 25192 FGA 6 . SING CA HA no N 6 . 25192 FGA 7 . DOUB C O no N 7 . 25192 FGA 8 . SING C OXT no N 8 . 25192 FGA 9 . SING CB CG no N 9 . 25192 FGA 10 . SING CB HB2 no N 10 . 25192 FGA 11 . SING CB HB3 no N 11 . 25192 FGA 12 . SING CG CD no N 12 . 25192 FGA 13 . SING CG HG2 no N 13 . 25192 FGA 14 . SING CG HG3 no N 14 . 25192 FGA 15 . DOUB CD OE1 no N 15 . 25192 FGA 16 . SING CD OE2 no N 16 . 25192 FGA 17 . SING OE2 HE2 no N 17 . 25192 FGA 18 . SING OXT HXT no N 18 . 25192 FGA stop_ save_ save_chem_comp_API _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_API _Chem_comp.Entry_ID 25192 _Chem_comp.ID API _Chem_comp.Provenance PDB _Chem_comp.Name '2,6-DIAMINOPIMELIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code API _Chem_comp.PDB_code API _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code API _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 N2 O4' _Chem_comp.Formula_weight 190.197 _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 2DAP _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 C(CC(C(=O)O)N)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 25192 API C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 25192 API GMKMEZVLHJARHF-SYDPRGILSA-N InChIKey InChI 1.03 25192 API InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ InChI InChI 1.03 25192 API N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 25192 API N[CH](CCC[CH](N)C(O)=O)C(O)=O SMILES CACTVS 3.370 25192 API O=C(O)C(N)CCCC(C(=O)O)N SMILES ACDLabs 12.01 25192 API stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,6S)-2,6-diaminoheptanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25192 API '(2S,6R)-2,6-bis(azanyl)heptanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 25192 API 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -18.775 . 53.345 . 11.610 . 3.726 -0.379 -0.101 1 . 25192 API C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -18.550 . 51.842 . 11.972 . 2.498 0.269 0.486 2 . 25192 API C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -17.378 . 51.807 . 12.955 . 1.249 -0.295 -0.194 3 . 25192 API C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -16.911 . 50.796 . 13.800 . -0.000 0.269 0.486 4 . 25192 API C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -15.893 . 50.989 . 14.763 . -1.250 -0.295 -0.193 5 . 25192 API C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . -14.434 . 50.921 . 14.610 . -2.499 0.269 0.486 6 . 25192 API C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -13.979 . 52.098 . 13.839 . -3.726 -0.379 -0.100 7 . 25192 API O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -18.650 . 54.295 . 12.271 . 4.374 0.203 -0.938 8 . 25192 API O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . -19.098 . 53.467 . 10.459 . 4.101 -1.600 0.309 9 . 25192 API O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -13.556 . 52.079 . 12.777 . -4.375 0.203 -0.937 10 . 25192 API O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . -14.096 . 53.163 . 14.385 . -4.098 -1.602 0.307 11 . 25192 API N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -18.248 . 51.116 . 10.708 . 2.560 1.721 0.269 12 . 25192 API N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -14.192 . 49.753 . 13.787 . -2.560 1.721 0.270 13 . 25192 API H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -19.425 . 51.363 . 12.437 . 2.455 0.063 1.555 14 . 25192 API H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -16.511 . 52.000 . 12.306 . 1.249 -0.012 -1.246 15 . 25192 API H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -17.627 . 52.615 . 13.658 . 1.249 -1.382 -0.109 16 . 25192 API H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -17.792 . 50.477 . 14.377 . -0.000 -0.013 1.539 17 . 25192 API H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -16.522 . 50.018 . 13.126 . -0.000 1.356 0.402 18 . 25192 API H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -16.062 . 52.021 . 15.105 . -1.250 -0.012 -1.246 19 . 25192 API H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -16.104 . 50.211 . 15.512 . -1.250 -1.382 -0.109 20 . 25192 API H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -13.922 . 50.885 . 15.583 . -2.455 0.063 1.556 21 . 25192 API HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -19.208 . 54.389 . 10.257 . 4.895 -1.975 -0.096 22 . 25192 API HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -13.798 . 53.852 . 13.803 . -4.893 -1.977 -0.098 23 . 25192 API HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . -18.098 . 50.147 . 10.907 . 2.601 1.938 -0.715 24 . 25192 API HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . -19.018 . 51.211 . 10.077 . 1.781 2.186 0.710 25 . 25192 API HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 no no . . . . -13.209 . 49.645 . 13.641 . -1.781 2.186 0.711 26 . 25192 API HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 no no . . . . -14.552 . 48.941 . 14.247 . -2.602 1.939 -0.714 27 . 25192 API 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 C1 C2 no N 1 . 25192 API 2 . DOUB C1 O1 no N 2 . 25192 API 3 . SING C1 O2 no N 3 . 25192 API 4 . SING C2 C3 no N 4 . 25192 API 5 . SING C2 N2 no N 5 . 25192 API 6 . SING C2 H2 no N 6 . 25192 API 7 . SING C3 C4 no N 7 . 25192 API 8 . SING C3 H31 no N 8 . 25192 API 9 . SING C3 H32 no N 9 . 25192 API 10 . SING C4 C5 no N 10 . 25192 API 11 . SING C4 H41 no N 11 . 25192 API 12 . SING C4 H42 no N 12 . 25192 API 13 . SING C5 C6 no N 13 . 25192 API 14 . SING C5 H51 no N 14 . 25192 API 15 . SING C5 H52 no N 15 . 25192 API 16 . SING C6 C7 no N 16 . 25192 API 17 . SING C6 N6 no N 17 . 25192 API 18 . SING C6 H6 no N 18 . 25192 API 19 . DOUB C7 O3 no N 19 . 25192 API 20 . SING C7 O4 no N 20 . 25192 API 21 . SING O2 HO2 no N 21 . 25192 API 22 . SING O4 HO4 no N 22 . 25192 API 23 . SING N2 HN21 no N 23 . 25192 API 24 . SING N2 HN22 no N 24 . 25192 API 25 . SING N6 HN61 no N 25 . 25192 API 26 . SING N6 HN62 no N 26 . 25192 API stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 25192 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25192 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25192 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25192 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 25192 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 25192 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 25192 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 25192 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25192 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 25192 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 25192 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 25192 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 25192 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 25192 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 25192 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 25192 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 25192 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 25192 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 25192 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 25192 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 25192 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 25192 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 25192 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 25192 DAL 2 . SING N H no N 2 . 25192 DAL 3 . SING N H2 no N 3 . 25192 DAL 4 . SING CA CB no N 4 . 25192 DAL 5 . SING CA C no N 5 . 25192 DAL 6 . SING CA HA no N 6 . 25192 DAL 7 . SING CB HB1 no N 7 . 25192 DAL 8 . SING CB HB2 no N 8 . 25192 DAL 9 . SING CB HB3 no N 9 . 25192 DAL 10 . DOUB C O no N 10 . 25192 DAL 11 . SING C OXT no N 11 . 25192 DAL 12 . SING OXT HXT no N 12 . 25192 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25192 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50 mM HEPES, pH 7.2' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 2.5 . . mg/ml . . . . 25192 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 3 . . mg/mL . . . . 25192 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 25192 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25192 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50 mM HEPES, pH 7.2' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 376 . . uM . . . . 25192 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 25192 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25192 _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 'ionic strength' 0.05 0.002 M 25192 1 pH 7.2 0.1 pH 25192 1 pressure 1 . atm 25192 1 temperature 298 0.2 K 25192 1 stop_ save_ ############################ # Computer software used # ############################ save_Haddock _Software.Sf_category software _Software.Sf_framecode Haddock _Software.Entry_ID 25192 _Software.ID 1 _Software.Name Haddock _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 25192 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25192 1 'structure solution' 25192 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model vnmrs _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25192 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 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 25192 _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 Agilent vnmrs . 600 . . . 25192 1 2 spectrometer_2 Bruker 'Avance III' . 1000 . . . 25192 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 25192 _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 '13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25192 1 2 hCANH no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25192 1 3 hNH no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25192 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25192 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water Ca . . . . ppm 0 internal indirect 0.25144953 . . . . . 25192 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 25192 1 N 15 water nitrogen . . . . ppm 0 internal indirect 0.10132912 . . . . . 25192 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_protein_interacting_with_peptidoglycan _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode protein_interacting_with_peptidoglycan _Assigned_chem_shift_list.Entry_ID 25192 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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 2 hCANH . . . 25192 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.240 0.040 . 1 . . . A 2 ARG H . 25192 1 2 . 1 1 2 2 ARG CA C 13 56.100 0.300 . 1 . . . A 2 ARG CA . 25192 1 3 . 1 1 2 2 ARG N N 15 120.590 0.150 . 1 . . . A 2 ARG N . 25192 1 4 . 1 1 5 5 LEU H H 1 7.721 0.040 . 1 . . . A 5 LEU H . 25192 1 5 . 1 1 5 5 LEU CA C 13 57.263 0.300 . 1 . . . A 5 LEU CA . 25192 1 6 . 1 1 5 5 LEU N N 15 123.666 0.150 . 1 . . . A 5 LEU N . 25192 1 7 . 1 1 6 6 THR H H 1 7.960 0.040 . 1 . . . A 6 THR H . 25192 1 8 . 1 1 6 6 THR CA C 13 59.911 0.300 . 1 . . . A 6 THR CA . 25192 1 9 . 1 1 6 6 THR N N 15 117.830 0.150 . 1 . . . A 6 THR N . 25192 1 10 . 1 1 7 7 TYR H H 1 9.355 0.040 . 1 . . . A 7 TYR H . 25192 1 11 . 1 1 7 7 TYR CA C 13 55.936 0.300 . 1 . . . A 7 TYR CA . 25192 1 12 . 1 1 7 7 TYR N N 15 127.565 0.150 . 1 . . . A 7 TYR N . 25192 1 13 . 1 1 8 8 GLN H H 1 7.609 0.040 . 1 . . . A 8 GLN H . 25192 1 14 . 1 1 8 8 GLN CA C 13 53.769 0.300 . 1 . . . A 8 GLN CA . 25192 1 15 . 1 1 8 8 GLN N N 15 126.962 0.150 . 1 . . . A 8 GLN N . 25192 1 16 . 1 1 9 9 VAL H H 1 8.490 0.040 . 1 . . . A 9 VAL H . 25192 1 17 . 1 1 9 9 VAL CA C 13 63.425 0.300 . 1 . . . A 9 VAL CA . 25192 1 18 . 1 1 9 9 VAL N N 15 125.507 0.150 . 1 . . . A 9 VAL N . 25192 1 19 . 1 1 10 10 LYS H H 1 9.092 0.040 . 1 . . . A 10 LYS H . 25192 1 20 . 1 1 10 10 LYS CA C 13 53.770 0.300 . 1 . . . A 10 LYS CA . 25192 1 21 . 1 1 10 10 LYS N N 15 130.476 0.150 . 1 . . . A 10 LYS N . 25192 1 22 . 1 1 11 11 GLN H H 1 8.855 0.040 . 1 . . . A 11 GLN H . 25192 1 23 . 1 1 11 11 GLN CA C 13 57.567 0.300 . 1 . . . A 11 GLN CA . 25192 1 24 . 1 1 11 11 GLN N N 15 122.056 0.150 . 1 . . . A 11 GLN N . 25192 1 25 . 1 1 13 13 ASP H H 1 7.891 0.040 . 1 . . . A 13 ASP H . 25192 1 26 . 1 1 13 13 ASP CA C 13 55.078 0.300 . 1 . . . A 13 ASP CA . 25192 1 27 . 1 1 13 13 ASP N N 15 121.156 0.150 . 1 . . . A 13 ASP N . 25192 1 28 . 1 1 15 15 LEU H H 1 9.012 0.040 . 1 . . . A 15 LEU H . 25192 1 29 . 1 1 15 15 LEU CA C 13 58.548 0.300 . 1 . . . A 15 LEU CA . 25192 1 30 . 1 1 15 15 LEU N N 15 121.417 0.150 . 1 . . . A 15 LEU N . 25192 1 31 . 1 1 17 17 SER H H 1 8.745 0.040 . 1 . . . A 17 SER H . 25192 1 32 . 1 1 17 17 SER CA C 13 61.533 0.300 . 1 . . . A 17 SER CA . 25192 1 33 . 1 1 17 17 SER N N 15 121.216 0.150 . 1 . . . A 17 SER N . 25192 1 34 . 1 1 19 19 ALA H H 1 7.805 0.040 . 1 . . . A 19 ALA H . 25192 1 35 . 1 1 19 19 ALA CA C 13 55.006 0.300 . 1 . . . A 19 ALA CA . 25192 1 36 . 1 1 19 19 ALA N N 15 120.356 0.150 . 1 . . . A 19 ALA N . 25192 1 37 . 1 1 20 20 ALA H H 1 7.862 0.040 . 1 . . . A 20 ALA H . 25192 1 38 . 1 1 20 20 ALA CA C 13 54.221 0.300 . 1 . . . A 20 ALA CA . 25192 1 39 . 1 1 20 20 ALA N N 15 118.288 0.150 . 1 . . . A 20 ALA N . 25192 1 40 . 1 1 21 21 ASP H H 1 8.431 0.040 . 1 . . . A 21 ASP H . 25192 1 41 . 1 1 21 21 ASP CA C 13 57.060 0.300 . 1 . . . A 21 ASP CA . 25192 1 42 . 1 1 21 21 ASP N N 15 121.252 0.150 . 1 . . . A 21 ASP N . 25192 1 43 . 1 1 22 22 PHE H H 1 7.833 0.040 . 1 . . . A 22 PHE H . 25192 1 44 . 1 1 22 22 PHE CA C 13 59.167 0.300 . 1 . . . A 22 PHE CA . 25192 1 45 . 1 1 22 22 PHE N N 15 113.268 0.150 . 1 . . . A 22 PHE N . 25192 1 46 . 1 1 28 28 ALA H H 1 8.093 0.040 . 1 . . . A 28 ALA H . 25192 1 47 . 1 1 28 28 ALA CA C 13 54.176 0.300 . 1 . . . A 28 ALA CA . 25192 1 48 . 1 1 28 28 ALA N N 15 121.673 0.150 . 1 . . . A 28 ALA N . 25192 1 49 . 1 1 29 29 LEU H H 1 7.679 0.040 . 1 . . . A 29 LEU H . 25192 1 50 . 1 1 29 29 LEU CA C 13 57.711 0.300 . 1 . . . A 29 LEU CA . 25192 1 51 . 1 1 29 29 LEU N N 15 119.523 0.150 . 1 . . . A 29 LEU N . 25192 1 52 . 1 1 30 30 LEU H H 1 8.357 0.040 . 1 . . . A 30 LEU H . 25192 1 53 . 1 1 30 30 LEU CA C 13 57.134 0.300 . 1 . . . A 30 LEU CA . 25192 1 54 . 1 1 30 30 LEU N N 15 120.023 0.150 . 1 . . . A 30 LEU N . 25192 1 55 . 1 1 31 31 GLN H H 1 8.140 0.040 . 1 . . . A 31 GLN H . 25192 1 56 . 1 1 31 31 GLN CA C 13 58.036 0.300 . 1 . . . A 31 GLN CA . 25192 1 57 . 1 1 31 31 GLN N N 15 118.956 0.150 . 1 . . . A 31 GLN N . 25192 1 58 . 1 1 32 32 ALA H H 1 7.202 0.040 . 1 . . . A 32 ALA H . 25192 1 59 . 1 1 32 32 ALA CA C 13 52.216 0.300 . 1 . . . A 32 ALA CA . 25192 1 60 . 1 1 32 32 ALA N N 15 116.378 0.150 . 1 . . . A 32 ALA N . 25192 1 61 . 1 1 40 40 LEU H H 1 8.241 0.040 . 1 . . . A 40 LEU H . 25192 1 62 . 1 1 40 40 LEU CA C 13 54.248 0.300 . 1 . . . A 40 LEU CA . 25192 1 63 . 1 1 40 40 LEU N N 15 121.323 0.150 . 1 . . . A 40 LEU N . 25192 1 64 . 1 1 41 41 THR H H 1 8.584 0.040 . 1 . . . A 41 THR H . 25192 1 65 . 1 1 41 41 THR CA C 13 60.506 0.300 . 1 . . . A 41 THR CA . 25192 1 66 . 1 1 41 41 THR N N 15 119.681 0.150 . 1 . . . A 41 THR N . 25192 1 67 . 1 1 42 42 ALA H H 1 8.555 0.040 . 1 . . . A 42 ALA H . 25192 1 68 . 1 1 42 42 ALA CA C 13 53.160 0.300 . 1 . . . A 42 ALA CA . 25192 1 69 . 1 1 42 42 ALA N N 15 127.656 0.150 . 1 . . . A 42 ALA N . 25192 1 70 . 1 1 43 43 GLY H H 1 8.914 0.040 . 1 . . . A 43 GLY H . 25192 1 71 . 1 1 43 43 GLY CA C 13 44.441 0.300 . 1 . . . A 43 GLY CA . 25192 1 72 . 1 1 43 43 GLY N N 15 111.094 0.150 . 1 . . . A 43 GLY N . 25192 1 73 . 1 1 44 44 GLN H H 1 7.627 0.040 . 1 . . . A 44 GLN H . 25192 1 74 . 1 1 44 44 GLN CA C 13 55.244 0.300 . 1 . . . A 44 GLN CA . 25192 1 75 . 1 1 44 44 GLN N N 15 120.927 0.150 . 1 . . . A 44 GLN N . 25192 1 76 . 1 1 45 45 SER H H 1 8.585 0.040 . 1 . . . A 45 SER H . 25192 1 77 . 1 1 45 45 SER CA C 13 57.371 0.300 . 1 . . . A 45 SER CA . 25192 1 78 . 1 1 45 45 SER N N 15 118.123 0.150 . 1 . . . A 45 SER N . 25192 1 79 . 1 1 46 46 ILE H H 1 9.168 0.040 . 1 . . . A 46 ILE H . 25192 1 80 . 1 1 46 46 ILE CA C 13 58.758 0.300 . 1 . . . A 46 ILE CA . 25192 1 81 . 1 1 46 46 ILE N N 15 121.125 0.150 . 1 . . . A 46 ILE N . 25192 1 82 . 1 1 47 47 VAL H H 1 9.274 0.040 . 1 . . . A 47 VAL H . 25192 1 83 . 1 1 47 47 VAL CA C 13 59.455 0.300 . 1 . . . A 47 VAL CA . 25192 1 84 . 1 1 47 47 VAL N N 15 119.344 0.150 . 1 . . . A 47 VAL N . 25192 1 85 . 1 1 48 48 ILE H H 1 8.221 0.040 . 1 . . . A 48 ILE H . 25192 1 86 . 1 1 48 48 ILE CA C 13 53.827 0.300 . 1 . . . A 48 ILE CA . 25192 1 87 . 1 1 48 48 ILE N N 15 124.693 0.150 . 1 . . . A 48 ILE N . 25192 1 88 . 1 1 50 50 GLY H H 1 8.070 0.040 . 1 . . . A 50 GLY H . 25192 1 89 . 1 1 50 50 GLY CA C 13 45.083 0.300 . 1 . . . A 50 GLY CA . 25192 1 90 . 1 1 50 50 GLY N N 15 105.644 0.150 . 1 . . . A 50 GLY N . 25192 1 91 . 1 1 51 51 LEU H H 1 7.228 0.040 . 1 . . . A 51 LEU H . 25192 1 92 . 1 1 51 51 LEU CA C 13 50.568 0.300 . 1 . . . A 51 LEU CA . 25192 1 93 . 1 1 51 51 LEU N N 15 121.973 0.150 . 1 . . . A 51 LEU N . 25192 1 94 . 1 1 53 53 ASP H H 1 7.570 0.040 . 1 . . . A 53 ASP H . 25192 1 95 . 1 1 53 53 ASP CA C 13 51.537 0.300 . 1 . . . A 53 ASP CA . 25192 1 96 . 1 1 53 53 ASP N N 15 116.348 0.150 . 1 . . . A 53 ASP N . 25192 1 97 . 1 1 56 56 THR H H 1 8.046 0.040 . 1 . . . A 56 THR H . 25192 1 98 . 1 1 56 56 THR CA C 13 61.551 0.300 . 1 . . . A 56 THR CA . 25192 1 99 . 1 1 56 56 THR N N 15 109.501 0.150 . 1 . . . A 56 THR N . 25192 1 100 . 1 1 60 60 HIS H H 1 8.494 0.040 . 1 . . . A 60 HIS H . 25192 1 101 . 1 1 60 60 HIS CA C 13 55.368 0.300 . 1 . . . A 60 HIS CA . 25192 1 102 . 1 1 60 60 HIS N N 15 116.674 0.150 . 1 . . . A 60 HIS N . 25192 1 103 . 1 1 62 62 ALA H H 1 8.955 0.040 . 1 . . . A 62 ALA H . 25192 1 104 . 1 1 62 62 ALA CA C 13 49.801 0.300 . 1 . . . A 62 ALA CA . 25192 1 105 . 1 1 62 62 ALA N N 15 129.320 0.150 . 1 . . . A 62 ALA N . 25192 1 106 . 1 1 63 63 VAL H H 1 9.513 0.040 . 1 . . . A 63 VAL H . 25192 1 107 . 1 1 63 63 VAL CA C 13 60.982 0.300 . 1 . . . A 63 VAL CA . 25192 1 108 . 1 1 63 63 VAL N N 15 126.601 0.150 . 1 . . . A 63 VAL N . 25192 1 109 . 1 1 64 64 SER H H 1 8.747 0.040 . 1 . . . A 64 SER H . 25192 1 110 . 1 1 64 64 SER CA C 13 54.626 0.300 . 1 . . . A 64 SER CA . 25192 1 111 . 1 1 64 64 SER N N 15 122.159 0.150 . 1 . . . A 64 SER N . 25192 1 112 . 1 1 65 65 ILE H H 1 8.731 0.040 . 1 . . . A 65 ILE H . 25192 1 113 . 1 1 65 65 ILE CA C 13 63.954 0.300 . 1 . . . A 65 ILE CA . 25192 1 114 . 1 1 65 65 ILE N N 15 127.946 0.150 . 1 . . . A 65 ILE N . 25192 1 115 . 1 1 69 69 THR H H 1 7.623 0.040 . 1 . . . A 69 THR H . 25192 1 116 . 1 1 69 69 THR CA C 13 58.915 0.300 . 1 . . . A 69 THR CA . 25192 1 117 . 1 1 69 69 THR N N 15 107.090 0.150 . 1 . . . A 69 THR N . 25192 1 118 . 1 1 70 70 LEU H H 1 9.332 0.040 . 1 . . . A 70 LEU H . 25192 1 119 . 1 1 70 70 LEU CA C 13 54.752 0.300 . 1 . . . A 70 LEU CA . 25192 1 120 . 1 1 70 70 LEU N N 15 124.993 0.150 . 1 . . . A 70 LEU N . 25192 1 121 . 1 1 71 71 THR H H 1 9.723 0.040 . 1 . . . A 71 THR H . 25192 1 122 . 1 1 71 71 THR CA C 13 61.855 0.300 . 1 . . . A 71 THR CA . 25192 1 123 . 1 1 71 71 THR N N 15 123.202 0.150 . 1 . . . A 71 THR N . 25192 1 124 . 1 1 72 72 LEU H H 1 9.286 0.040 . 1 . . . A 72 LEU H . 25192 1 125 . 1 1 72 72 LEU CA C 13 53.600 0.300 . 1 . . . A 72 LEU CA . 25192 1 126 . 1 1 72 72 LEU N N 15 131.335 0.150 . 1 . . . A 72 LEU N . 25192 1 127 . 1 1 73 73 SER H H 1 9.228 0.040 . 1 . . . A 73 SER H . 25192 1 128 . 1 1 73 73 SER CA C 13 57.606 0.300 . 1 . . . A 73 SER CA . 25192 1 129 . 1 1 73 73 SER N N 15 123.808 0.150 . 1 . . . A 73 SER N . 25192 1 130 . 1 1 74 74 LEU H H 1 8.728 0.040 . 1 . . . A 74 LEU H . 25192 1 131 . 1 1 74 74 LEU CA C 13 53.527 0.300 . 1 . . . A 74 LEU CA . 25192 1 132 . 1 1 74 74 LEU N N 15 123.138 0.150 . 1 . . . A 74 LEU N . 25192 1 133 . 1 1 75 75 ASN H H 1 9.085 0.040 . 1 . . . A 75 ASN H . 25192 1 134 . 1 1 75 75 ASN CA C 13 54.897 0.300 . 1 . . . A 75 ASN CA . 25192 1 135 . 1 1 75 75 ASN N N 15 125.088 0.150 . 1 . . . A 75 ASN N . 25192 1 136 . 1 1 77 77 ARG H H 1 7.850 0.040 . 1 . . . A 77 ARG H . 25192 1 137 . 1 1 77 77 ARG CA C 13 54.730 0.300 . 1 . . . A 77 ARG CA . 25192 1 138 . 1 1 77 77 ARG N N 15 120.280 0.150 . 1 . . . A 77 ARG N . 25192 1 139 . 1 1 78 78 VAL H H 1 8.779 0.040 . 1 . . . A 78 VAL H . 25192 1 140 . 1 1 78 78 VAL CA C 13 64.222 0.300 . 1 . . . A 78 VAL CA . 25192 1 141 . 1 1 78 78 VAL N N 15 125.926 0.150 . 1 . . . A 78 VAL N . 25192 1 142 . 1 1 80 80 LYS H H 1 7.713 0.040 . 1 . . . A 80 LYS H . 25192 1 143 . 1 1 80 80 LYS CA C 13 55.203 0.300 . 1 . . . A 80 LYS CA . 25192 1 144 . 1 1 80 80 LYS N N 15 117.190 0.150 . 1 . . . A 80 LYS N . 25192 1 145 . 1 1 81 81 THR H H 1 7.997 0.040 . 1 . . . A 81 THR H . 25192 1 146 . 1 1 81 81 THR CA C 13 61.444 0.300 . 1 . . . A 81 THR CA . 25192 1 147 . 1 1 81 81 THR N N 15 118.057 0.150 . 1 . . . A 81 THR N . 25192 1 148 . 1 1 84 84 ILE H H 1 7.358 0.040 . 1 . . . A 84 ILE H . 25192 1 149 . 1 1 84 84 ILE CA C 13 58.964 0.300 . 1 . . . A 84 ILE CA . 25192 1 150 . 1 1 84 84 ILE N N 15 109.273 0.150 . 1 . . . A 84 ILE N . 25192 1 151 . 1 1 85 85 ALA H H 1 9.329 0.040 . 1 . . . A 85 ALA H . 25192 1 152 . 1 1 85 85 ALA CA C 13 49.940 0.300 . 1 . . . A 85 ALA CA . 25192 1 153 . 1 1 85 85 ALA N N 15 120.385 0.150 . 1 . . . A 85 ALA N . 25192 1 154 . 1 1 86 86 VAL H H 1 7.753 0.040 . 1 . . . A 86 VAL H . 25192 1 155 . 1 1 86 86 VAL CA C 13 58.683 0.300 . 1 . . . A 86 VAL CA . 25192 1 156 . 1 1 86 86 VAL N N 15 113.313 0.150 . 1 . . . A 86 VAL N . 25192 1 157 . 1 1 88 88 LYS H H 1 7.539 0.040 . 1 . . . A 88 LYS H . 25192 1 158 . 1 1 88 88 LYS CA C 13 58.708 0.300 . 1 . . . A 88 LYS CA . 25192 1 159 . 1 1 88 88 LYS N N 15 123.065 0.150 . 1 . . . A 88 LYS N . 25192 1 160 . 1 1 96 96 GLY H H 1 8.167 0.040 . 1 . . . A 96 GLY H . 25192 1 161 . 1 1 96 96 GLY CA C 13 45.277 0.300 . 1 . . . A 96 GLY CA . 25192 1 162 . 1 1 96 96 GLY N N 15 109.877 0.150 . 1 . . . A 96 GLY N . 25192 1 163 . 1 1 97 97 GLU H H 1 7.649 0.040 . 1 . . . A 97 GLU H . 25192 1 164 . 1 1 97 97 GLU CA C 13 54.955 0.300 . 1 . . . A 97 GLU CA . 25192 1 165 . 1 1 97 97 GLU N N 15 119.740 0.150 . 1 . . . A 97 GLU N . 25192 1 166 . 1 1 98 98 PHE H H 1 8.956 0.040 . 1 . . . A 98 PHE H . 25192 1 167 . 1 1 98 98 PHE CA C 13 54.558 0.300 . 1 . . . A 98 PHE CA . 25192 1 168 . 1 1 98 98 PHE N N 15 123.056 0.150 . 1 . . . A 98 PHE N . 25192 1 169 . 1 1 99 99 TYR H H 1 8.472 0.040 . 1 . . . A 99 TYR H . 25192 1 170 . 1 1 99 99 TYR CA C 13 54.880 0.300 . 1 . . . A 99 TYR CA . 25192 1 171 . 1 1 99 99 TYR N N 15 116.156 0.150 . 1 . . . A 99 TYR N . 25192 1 172 . 1 1 100 100 ILE H H 1 8.485 0.040 . 1 . . . A 100 ILE H . 25192 1 173 . 1 1 100 100 ILE CA C 13 60.952 0.300 . 1 . . . A 100 ILE CA . 25192 1 174 . 1 1 100 100 ILE N N 15 121.482 0.150 . 1 . . . A 100 ILE N . 25192 1 175 . 1 1 101 101 ILE H H 1 8.642 0.040 . 1 . . . A 101 ILE H . 25192 1 176 . 1 1 101 101 ILE CA C 13 60.291 0.300 . 1 . . . A 101 ILE CA . 25192 1 177 . 1 1 101 101 ILE N N 15 122.849 0.150 . 1 . . . A 101 ILE N . 25192 1 178 . 1 1 104 104 GLN H H 1 9.536 0.040 . 1 . . . A 104 GLN H . 25192 1 179 . 1 1 104 104 GLN CA C 13 54.320 0.300 . 1 . . . A 104 GLN CA . 25192 1 180 . 1 1 104 104 GLN N N 15 120.590 0.150 . 1 . . . A 104 GLN N . 25192 1 181 . 1 1 105 105 ARG H H 1 8.801 0.040 . 1 . . . A 105 ARG H . 25192 1 182 . 1 1 105 105 ARG CA C 13 56.737 0.300 . 1 . . . A 105 ARG CA . 25192 1 183 . 1 1 105 105 ARG N N 15 126.871 0.150 . 1 . . . A 105 ARG N . 25192 1 184 . 1 1 114 114 TYR H H 1 7.920 0.040 . 1 . . . A 114 TYR H . 25192 1 185 . 1 1 114 114 TYR CA C 13 58.757 0.300 . 1 . . . A 114 TYR CA . 25192 1 186 . 1 1 114 114 TYR N N 15 120.356 0.150 . 1 . . . A 114 TYR N . 25192 1 187 . 1 1 115 115 TRP H H 1 8.604 0.040 . 1 . . . A 115 TRP H . 25192 1 188 . 1 1 115 115 TRP CA C 13 57.506 0.300 . 1 . . . A 115 TRP CA . 25192 1 189 . 1 1 115 115 TRP N N 15 117.890 0.150 . 1 . . . A 115 TRP N . 25192 1 190 . 1 1 116 116 LEU H H 1 9.389 0.040 . 1 . . . A 116 LEU H . 25192 1 191 . 1 1 116 116 LEU CA C 13 53.489 0.300 . 1 . . . A 116 LEU CA . 25192 1 192 . 1 1 116 116 LEU N N 15 129.576 0.150 . 1 . . . A 116 LEU N . 25192 1 193 . 1 1 117 117 SER H H 1 8.400 0.040 . 1 . . . A 117 SER H . 25192 1 194 . 1 1 117 117 SER CA C 13 59.659 0.300 . 1 . . . A 117 SER CA . 25192 1 195 . 1 1 117 117 SER N N 15 119.490 0.150 . 1 . . . A 117 SER N . 25192 1 196 . 1 1 118 118 LEU H H 1 7.929 0.040 . 1 . . . A 118 LEU H . 25192 1 197 . 1 1 118 118 LEU CA C 13 51.852 0.300 . 1 . . . A 118 LEU CA . 25192 1 198 . 1 1 118 118 LEU N N 15 123.056 0.150 . 1 . . . A 118 LEU N . 25192 1 199 . 1 1 119 119 SER H H 1 7.591 0.040 . 1 . . . A 119 SER H . 25192 1 200 . 1 1 119 119 SER CA C 13 57.989 0.300 . 1 . . . A 119 SER CA . 25192 1 201 . 1 1 119 119 SER N N 15 113.934 0.150 . 1 . . . A 119 SER N . 25192 1 202 . 1 1 120 120 LYS H H 1 8.169 0.040 . 1 . . . A 120 LYS H . 25192 1 203 . 1 1 120 120 LYS CA C 13 55.109 0.300 . 1 . . . A 120 LYS CA . 25192 1 204 . 1 1 120 120 LYS N N 15 122.128 0.150 . 1 . . . A 120 LYS N . 25192 1 205 . 1 1 121 121 GLN H H 1 8.711 0.040 . 1 . . . A 121 GLN H . 25192 1 206 . 1 1 121 121 GLN CA C 13 58.553 0.300 . 1 . . . A 121 GLN CA . 25192 1 207 . 1 1 121 121 GLN N N 15 127.464 0.150 . 1 . . . A 121 GLN N . 25192 1 208 . 1 1 122 122 HIS H H 1 8.497 0.040 . 1 . . . A 122 HIS H . 25192 1 209 . 1 1 122 122 HIS CA C 13 58.707 0.300 . 1 . . . A 122 HIS CA . 25192 1 210 . 1 1 122 122 HIS N N 15 114.171 0.150 . 1 . . . A 122 HIS N . 25192 1 211 . 1 1 123 123 TYR H H 1 8.772 0.040 . 1 . . . A 123 TYR H . 25192 1 212 . 1 1 123 123 TYR CA C 13 55.980 0.300 . 1 . . . A 123 TYR CA . 25192 1 213 . 1 1 123 123 TYR N N 15 118.956 0.150 . 1 . . . A 123 TYR N . 25192 1 214 . 1 1 124 124 GLY H H 1 7.380 0.040 . 1 . . . A 124 GLY H . 25192 1 215 . 1 1 124 124 GLY CA C 13 44.823 0.300 . 1 . . . A 124 GLY CA . 25192 1 216 . 1 1 124 124 GLY N N 15 108.002 0.150 . 1 . . . A 124 GLY N . 25192 1 217 . 1 1 125 125 ILE H H 1 8.325 0.040 . 1 . . . A 125 ILE H . 25192 1 218 . 1 1 125 125 ILE CA C 13 59.620 0.300 . 1 . . . A 125 ILE CA . 25192 1 219 . 1 1 125 125 ILE N N 15 120.615 0.150 . 1 . . . A 125 ILE N . 25192 1 220 . 1 1 126 126 HIS H H 1 8.866 0.040 . 1 . . . A 126 HIS H . 25192 1 221 . 1 1 126 126 HIS CA C 13 53.866 0.300 . 1 . . . A 126 HIS CA . 25192 1 222 . 1 1 126 126 HIS N N 15 123.610 0.150 . 1 . . . A 126 HIS N . 25192 1 223 . 1 1 127 127 GLY H H 1 8.389 0.040 . 1 . . . A 127 GLY H . 25192 1 224 . 1 1 127 127 GLY CA C 13 44.158 0.300 . 1 . . . A 127 GLY CA . 25192 1 225 . 1 1 127 127 GLY N N 15 106.833 0.150 . 1 . . . A 127 GLY N . 25192 1 226 . 1 1 128 128 THR H H 1 7.687 0.040 . 1 . . . A 128 THR H . 25192 1 227 . 1 1 128 128 THR CA C 13 59.738 0.300 . 1 . . . A 128 THR CA . 25192 1 228 . 1 1 128 128 THR N N 15 109.303 0.150 . 1 . . . A 128 THR N . 25192 1 229 . 1 1 132 132 ALA H H 1 7.766 0.040 . 1 . . . A 132 ALA H . 25192 1 230 . 1 1 132 132 ALA CA C 13 53.489 0.300 . 1 . . . A 132 ALA CA . 25192 1 231 . 1 1 132 132 ALA N N 15 118.797 0.150 . 1 . . . A 132 ALA N . 25192 1 232 . 1 1 134 134 ILE H H 1 6.867 0.040 . 1 . . . A 134 ILE H . 25192 1 233 . 1 1 134 134 ILE CA C 13 60.814 0.300 . 1 . . . A 134 ILE CA . 25192 1 234 . 1 1 134 134 ILE N N 15 119.356 0.150 . 1 . . . A 134 ILE N . 25192 1 235 . 1 1 137 137 ALA H H 1 8.339 0.040 . 1 . . . A 137 ALA H . 25192 1 236 . 1 1 137 137 ALA CA C 13 51.623 0.300 . 1 . . . A 137 ALA CA . 25192 1 237 . 1 1 137 137 ALA N N 15 122.879 0.150 . 1 . . . A 137 ALA N . 25192 1 238 . 1 1 138 138 VAL H H 1 8.284 0.040 . 1 . . . A 138 VAL H . 25192 1 239 . 1 1 138 138 VAL CA C 13 58.671 0.300 . 1 . . . A 138 VAL CA . 25192 1 240 . 1 1 138 138 VAL N N 15 116.560 0.150 . 1 . . . A 138 VAL N . 25192 1 241 . 1 1 140 140 LYS H H 1 8.100 0.040 . 1 . . . A 140 LYS H . 25192 1 242 . 1 1 140 140 LYS CA C 13 55.930 0.300 . 1 . . . A 140 LYS CA . 25192 1 243 . 1 1 140 140 LYS N N 15 120.060 0.150 . 1 . . . A 140 LYS N . 25192 1 244 . 1 1 143 143 ILE H H 1 7.472 0.040 . 1 . . . A 143 ILE H . 25192 1 245 . 1 1 143 143 ILE CA C 13 61.812 0.300 . 1 . . . A 143 ILE CA . 25192 1 246 . 1 1 143 143 ILE N N 15 125.895 0.150 . 1 . . . A 143 ILE N . 25192 1 247 . 1 1 144 144 ARG H H 1 8.102 0.040 . 1 . . . A 144 ARG H . 25192 1 248 . 1 1 144 144 ARG CA C 13 54.602 0.300 . 1 . . . A 144 ARG CA . 25192 1 249 . 1 1 144 144 ARG N N 15 129.479 0.150 . 1 . . . A 144 ARG N . 25192 1 250 . 1 1 145 145 MET H H 1 8.963 0.040 . 1 . . . A 145 MET H . 25192 1 251 . 1 1 145 145 MET CA C 13 53.818 0.300 . 1 . . . A 145 MET CA . 25192 1 252 . 1 1 145 145 MET N N 15 124.301 0.150 . 1 . . . A 145 MET N . 25192 1 253 . 1 1 148 148 LYS H H 1 9.226 0.040 . 1 . . . A 148 LYS H . 25192 1 254 . 1 1 148 148 LYS CA C 13 58.974 0.300 . 1 . . . A 148 LYS CA . 25192 1 255 . 1 1 148 148 LYS N N 15 116.523 0.150 . 1 . . . A 148 LYS N . 25192 1 256 . 1 1 149 149 ASP H H 1 6.759 0.040 . 1 . . . A 149 ASP H . 25192 1 257 . 1 1 149 149 ASP CA C 13 56.160 0.300 . 1 . . . A 149 ASP CA . 25192 1 258 . 1 1 149 149 ASP N N 15 120.023 0.150 . 1 . . . A 149 ASP N . 25192 1 259 . 1 1 151 151 ILE H H 1 7.853 0.040 . 1 . . . A 151 ILE H . 25192 1 260 . 1 1 151 151 ILE CA C 13 65.576 0.300 . 1 . . . A 151 ILE CA . 25192 1 261 . 1 1 151 151 ILE N N 15 122.947 0.150 . 1 . . . A 151 ILE N . 25192 1 262 . 1 1 152 152 GLU H H 1 7.347 0.040 . 1 . . . A 152 GLU H . 25192 1 263 . 1 1 152 152 GLU CA C 13 59.174 0.300 . 1 . . . A 152 GLU CA . 25192 1 264 . 1 1 152 152 GLU N N 15 120.927 0.150 . 1 . . . A 152 GLU N . 25192 1 265 . 1 1 156 156 ILE H H 1 7.357 0.040 . 1 . . . A 156 ILE H . 25192 1 266 . 1 1 156 156 ILE CA C 13 62.834 0.300 . 1 . . . A 156 ILE CA . 25192 1 267 . 1 1 156 156 ILE N N 15 121.323 0.150 . 1 . . . A 156 ILE N . 25192 1 268 . 1 1 159 159 ASN H H 1 9.143 0.040 . 1 . . . A 159 ASN H . 25192 1 269 . 1 1 159 159 ASN CA C 13 54.158 0.300 . 1 . . . A 159 ASN CA . 25192 1 270 . 1 1 159 159 ASN N N 15 121.186 0.150 . 1 . . . A 159 ASN N . 25192 1 271 . 1 1 160 160 GLY H H 1 9.861 0.040 . 1 . . . A 160 GLY H . 25192 1 272 . 1 1 160 160 GLY CA C 13 44.107 0.300 . 1 . . . A 160 GLY CA . 25192 1 273 . 1 1 160 160 GLY N N 15 111.094 0.150 . 1 . . . A 160 GLY N . 25192 1 274 . 1 1 161 161 THR H H 1 7.075 0.040 . 1 . . . A 161 THR H . 25192 1 275 . 1 1 161 161 THR CA C 13 65.368 0.300 . 1 . . . A 161 THR CA . 25192 1 276 . 1 1 161 161 THR N N 15 114.111 0.150 . 1 . . . A 161 THR N . 25192 1 277 . 1 1 162 162 ARG H H 1 8.829 0.040 . 1 . . . A 162 ARG H . 25192 1 278 . 1 1 162 162 ARG CA C 13 56.701 0.300 . 1 . . . A 162 ARG CA . 25192 1 279 . 1 1 162 162 ARG N N 15 126.288 0.150 . 1 . . . A 162 ARG N . 25192 1 280 . 1 1 164 164 THR H H 1 9.274 0.040 . 1 . . . A 164 THR H . 25192 1 281 . 1 1 164 164 THR CA C 13 60.964 0.300 . 1 . . . A 164 THR CA . 25192 1 282 . 1 1 164 164 THR N N 15 122.776 0.150 . 1 . . . A 164 THR N . 25192 1 283 . 1 1 165 165 ILE H H 1 9.107 0.040 . 1 . . . A 165 ILE H . 25192 1 284 . 1 1 165 165 ILE CA C 13 60.144 0.300 . 1 . . . A 165 ILE CA . 25192 1 285 . 1 1 165 165 ILE N N 15 126.456 0.150 . 1 . . . A 165 ILE N . 25192 1 286 . 1 1 169 169 SER H H 1 8.262 0.040 . 1 . . . A 169 SER H . 25192 1 287 . 1 1 169 169 SER CA C 13 58.720 0.300 . 1 . . . A 169 SER CA . 25192 1 288 . 1 1 169 169 SER N N 15 115.592 0.150 . 1 . . . A 169 SER N . 25192 1 stop_ save_ save_protein_free_in_solution _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode protein_free_in_solution _Assigned_chem_shift_list.Entry_ID 25192 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 4 '3D HNCA' . . . 25192 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.281 0.030 . 1 . . . A 2 ARG H . 25192 2 2 . 1 1 2 2 ARG CA C 13 56.213 0.250 . 1 . . . A 2 ARG CA . 25192 2 3 . 1 1 2 2 ARG N N 15 120.542 0.100 . 1 . . . A 2 ARG N . 25192 2 4 . 1 1 5 5 LEU H H 1 7.786 0.030 . 1 . . . A 5 LEU H . 25192 2 5 . 1 1 5 5 LEU CA C 13 56.955 0.250 . 1 . . . A 5 LEU CA . 25192 2 6 . 1 1 5 5 LEU N N 15 123.677 0.100 . 1 . . . A 5 LEU N . 25192 2 7 . 1 1 6 6 THR H H 1 7.986 0.030 . 1 . . . A 6 THR H . 25192 2 8 . 1 1 6 6 THR CA C 13 59.967 0.250 . 1 . . . A 6 THR CA . 25192 2 9 . 1 1 6 6 THR N N 15 118.289 0.100 . 1 . . . A 6 THR N . 25192 2 10 . 1 1 7 7 TYR H H 1 9.304 0.030 . 1 . . . A 7 TYR H . 25192 2 11 . 1 1 7 7 TYR CA C 13 55.996 0.250 . 1 . . . A 7 TYR CA . 25192 2 12 . 1 1 7 7 TYR N N 15 127.248 0.100 . 1 . . . A 7 TYR N . 25192 2 13 . 1 1 8 8 GLN H H 1 7.611 0.030 . 1 . . . A 8 GLN H . 25192 2 14 . 1 1 8 8 GLN CA C 13 53.744 0.250 . 1 . . . A 8 GLN CA . 25192 2 15 . 1 1 8 8 GLN N N 15 127.225 0.100 . 1 . . . A 8 GLN N . 25192 2 16 . 1 1 9 9 VAL H H 1 8.529 0.030 . 1 . . . A 9 VAL H . 25192 2 17 . 1 1 9 9 VAL CA C 13 63.720 0.250 . 1 . . . A 9 VAL CA . 25192 2 18 . 1 1 9 9 VAL N N 15 125.401 0.100 . 1 . . . A 9 VAL N . 25192 2 19 . 1 1 10 10 LYS H H 1 9.112 0.030 . 1 . . . A 10 LYS H . 25192 2 20 . 1 1 10 10 LYS CA C 13 53.630 0.250 . 1 . . . A 10 LYS CA . 25192 2 21 . 1 1 10 10 LYS N N 15 130.507 0.100 . 1 . . . A 10 LYS N . 25192 2 22 . 1 1 11 11 GLN H H 1 8.835 0.030 . 1 . . . A 11 GLN H . 25192 2 23 . 1 1 11 11 GLN CA C 13 57.567 0.250 . 1 . . . A 11 GLN CA . 25192 2 24 . 1 1 11 11 GLN N N 15 122.056 0.100 . 1 . . . A 11 GLN N . 25192 2 25 . 1 1 13 13 ASP H H 1 7.871 0.030 . 1 . . . A 13 ASP H . 25192 2 26 . 1 1 13 13 ASP CA C 13 55.078 0.250 . 1 . . . A 13 ASP CA . 25192 2 27 . 1 1 13 13 ASP N N 15 121.156 0.100 . 1 . . . A 13 ASP N . 25192 2 28 . 1 1 15 15 LEU H H 1 9.015 0.030 . 1 . . . A 15 LEU H . 25192 2 29 . 1 1 15 15 LEU CA C 13 58.505 0.250 . 1 . . . A 15 LEU CA . 25192 2 30 . 1 1 15 15 LEU N N 15 121.673 0.100 . 1 . . . A 15 LEU N . 25192 2 31 . 1 1 17 17 SER H H 1 8.715 0.030 . 1 . . . A 17 SER H . 25192 2 32 . 1 1 17 17 SER CA C 13 61.793 0.250 . 1 . . . A 17 SER CA . 25192 2 33 . 1 1 17 17 SER N N 15 121.277 0.100 . 1 . . . A 17 SER N . 25192 2 34 . 1 1 19 19 ALA H H 1 7.787 0.030 . 1 . . . A 19 ALA H . 25192 2 35 . 1 1 19 19 ALA CA C 13 54.914 0.250 . 1 . . . A 19 ALA CA . 25192 2 36 . 1 1 19 19 ALA N N 15 120.390 0.100 . 1 . . . A 19 ALA N . 25192 2 37 . 1 1 20 20 ALA H H 1 7.763 0.030 . 1 . . . A 20 ALA H . 25192 2 38 . 1 1 20 20 ALA CA C 13 54.205 0.250 . 1 . . . A 20 ALA CA . 25192 2 39 . 1 1 20 20 ALA N N 15 117.961 0.100 . 1 . . . A 20 ALA N . 25192 2 40 . 1 1 21 21 ASP H H 1 8.513 0.030 . 1 . . . A 21 ASP H . 25192 2 41 . 1 1 21 21 ASP CA C 13 57.388 0.250 . 1 . . . A 21 ASP CA . 25192 2 42 . 1 1 21 21 ASP N N 15 121.529 0.100 . 1 . . . A 21 ASP N . 25192 2 43 . 1 1 22 22 PHE H H 1 7.813 0.030 . 1 . . . A 22 PHE H . 25192 2 44 . 1 1 22 22 PHE CA C 13 59.167 0.250 . 1 . . . A 22 PHE CA . 25192 2 45 . 1 1 22 22 PHE N N 15 113.268 0.100 . 1 . . . A 22 PHE N . 25192 2 46 . 1 1 28 28 ALA H H 1 8.073 0.030 . 1 . . . A 28 ALA H . 25192 2 47 . 1 1 28 28 ALA CA C 13 54.176 0.250 . 1 . . . A 28 ALA CA . 25192 2 48 . 1 1 28 28 ALA N N 15 121.673 0.100 . 1 . . . A 28 ALA N . 25192 2 49 . 1 1 29 29 LEU H H 1 7.654 0.030 . 1 . . . A 29 LEU H . 25192 2 50 . 1 1 29 29 LEU CA C 13 57.709 0.250 . 1 . . . A 29 LEU CA . 25192 2 51 . 1 1 29 29 LEU N N 15 119.441 0.100 . 1 . . . A 29 LEU N . 25192 2 52 . 1 1 30 30 LEU H H 1 8.335 0.030 . 1 . . . A 30 LEU H . 25192 2 53 . 1 1 30 30 LEU CA C 13 57.116 0.250 . 1 . . . A 30 LEU CA . 25192 2 54 . 1 1 30 30 LEU N N 15 119.832 0.100 . 1 . . . A 30 LEU N . 25192 2 55 . 1 1 31 31 GLN H H 1 8.121 0.030 . 1 . . . A 31 GLN H . 25192 2 56 . 1 1 31 31 GLN CA C 13 58.071 0.250 . 1 . . . A 31 GLN CA . 25192 2 57 . 1 1 31 31 GLN N N 15 118.874 0.100 . 1 . . . A 31 GLN N . 25192 2 58 . 1 1 32 32 ALA H H 1 7.185 0.030 . 1 . . . A 32 ALA H . 25192 2 59 . 1 1 32 32 ALA CA C 13 52.052 0.250 . 1 . . . A 32 ALA CA . 25192 2 60 . 1 1 32 32 ALA N N 15 116.322 0.100 . 1 . . . A 32 ALA N . 25192 2 61 . 1 1 40 40 LEU H H 1 8.221 0.030 . 1 . . . A 40 LEU H . 25192 2 62 . 1 1 40 40 LEU CA C 13 54.248 0.250 . 1 . . . A 40 LEU CA . 25192 2 63 . 1 1 40 40 LEU N N 15 121.323 0.100 . 1 . . . A 40 LEU N . 25192 2 64 . 1 1 41 41 THR H H 1 8.561 0.030 . 1 . . . A 41 THR H . 25192 2 65 . 1 1 41 41 THR CA C 13 60.492 0.250 . 1 . . . A 41 THR CA . 25192 2 66 . 1 1 41 41 THR N N 15 119.691 0.100 . 1 . . . A 41 THR N . 25192 2 67 . 1 1 42 42 ALA H H 1 8.626 0.030 . 1 . . . A 42 ALA H . 25192 2 68 . 1 1 42 42 ALA CA C 13 53.178 0.250 . 1 . . . A 42 ALA CA . 25192 2 69 . 1 1 42 42 ALA N N 15 127.403 0.100 . 1 . . . A 42 ALA N . 25192 2 70 . 1 1 43 43 GLY H H 1 8.884 0.030 . 1 . . . A 43 GLY H . 25192 2 71 . 1 1 43 43 GLY CA C 13 44.293 0.250 . 1 . . . A 43 GLY CA . 25192 2 72 . 1 1 43 43 GLY N N 15 111.207 0.100 . 1 . . . A 43 GLY N . 25192 2 73 . 1 1 44 44 GLN H H 1 7.607 0.030 . 1 . . . A 44 GLN H . 25192 2 74 . 1 1 44 44 GLN CA C 13 55.522 0.250 . 1 . . . A 44 GLN CA . 25192 2 75 . 1 1 44 44 GLN N N 15 120.927 0.100 . 1 . . . A 44 GLN N . 25192 2 76 . 1 1 45 45 SER H H 1 8.562 0.030 . 1 . . . A 45 SER H . 25192 2 77 . 1 1 45 45 SER CA C 13 57.089 0.250 . 1 . . . A 45 SER CA . 25192 2 78 . 1 1 45 45 SER N N 15 117.876 0.100 . 1 . . . A 45 SER N . 25192 2 79 . 1 1 46 46 ILE H H 1 9.233 0.030 . 1 . . . A 46 ILE H . 25192 2 80 . 1 1 46 46 ILE CA C 13 58.701 0.250 . 1 . . . A 46 ILE CA . 25192 2 81 . 1 1 46 46 ILE N N 15 121.031 0.100 . 1 . . . A 46 ILE N . 25192 2 82 . 1 1 47 47 VAL H H 1 9.288 0.030 . 1 . . . A 47 VAL H . 25192 2 83 . 1 1 47 47 VAL CA C 13 59.907 0.250 . 1 . . . A 47 VAL CA . 25192 2 84 . 1 1 47 47 VAL N N 15 119.406 0.100 . 1 . . . A 47 VAL N . 25192 2 85 . 1 1 48 48 ILE H H 1 8.217 0.030 . 1 . . . A 48 ILE H . 25192 2 86 . 1 1 48 48 ILE CA C 13 53.604 0.250 . 1 . . . A 48 ILE CA . 25192 2 87 . 1 1 48 48 ILE N N 15 124.477 0.100 . 1 . . . A 48 ILE N . 25192 2 88 . 1 1 50 50 GLY H H 1 8.041 0.030 . 1 . . . A 50 GLY H . 25192 2 89 . 1 1 50 50 GLY CA C 13 44.975 0.250 . 1 . . . A 50 GLY CA . 25192 2 90 . 1 1 50 50 GLY N N 15 105.739 0.100 . 1 . . . A 50 GLY N . 25192 2 91 . 1 1 51 51 LEU H H 1 7.208 0.030 . 1 . . . A 51 LEU H . 25192 2 92 . 1 1 51 51 LEU CA C 13 50.568 0.250 . 1 . . . A 51 LEU CA . 25192 2 93 . 1 1 51 51 LEU N N 15 121.973 0.100 . 1 . . . A 51 LEU N . 25192 2 94 . 1 1 53 53 ASP H H 1 7.544 0.030 . 1 . . . A 53 ASP H . 25192 2 95 . 1 1 53 53 ASP CA C 13 51.377 0.250 . 1 . . . A 53 ASP CA . 25192 2 96 . 1 1 53 53 ASP N N 15 116.363 0.100 . 1 . . . A 53 ASP N . 25192 2 97 . 1 1 56 56 THR H H 1 8.014 0.030 . 1 . . . A 56 THR H . 25192 2 98 . 1 1 56 56 THR CA C 13 61.784 0.250 . 1 . . . A 56 THR CA . 25192 2 99 . 1 1 56 56 THR N N 15 109.630 0.100 . 1 . . . A 56 THR N . 25192 2 100 . 1 1 60 60 HIS H H 1 8.538 0.030 . 1 . . . A 60 HIS H . 25192 2 101 . 1 1 60 60 HIS CA C 13 55.657 0.250 . 1 . . . A 60 HIS CA . 25192 2 102 . 1 1 60 60 HIS N N 15 117.506 0.100 . 1 . . . A 60 HIS N . 25192 2 103 . 1 1 62 62 ALA H H 1 8.928 0.030 . 1 . . . A 62 ALA H . 25192 2 104 . 1 1 62 62 ALA CA C 13 49.500 0.250 . 1 . . . A 62 ALA CA . 25192 2 105 . 1 1 62 62 ALA N N 15 128.743 0.100 . 1 . . . A 62 ALA N . 25192 2 106 . 1 1 63 63 VAL H H 1 9.477 0.030 . 1 . . . A 63 VAL H . 25192 2 107 . 1 1 63 63 VAL CA C 13 60.705 0.250 . 1 . . . A 63 VAL CA . 25192 2 108 . 1 1 63 63 VAL N N 15 126.650 0.100 . 1 . . . A 63 VAL N . 25192 2 109 . 1 1 64 64 SER H H 1 8.760 0.030 . 1 . . . A 64 SER H . 25192 2 110 . 1 1 64 64 SER CA C 13 54.686 0.250 . 1 . . . A 64 SER CA . 25192 2 111 . 1 1 64 64 SER N N 15 122.027 0.100 . 1 . . . A 64 SER N . 25192 2 112 . 1 1 65 65 ILE H H 1 8.706 0.030 . 1 . . . A 65 ILE H . 25192 2 113 . 1 1 65 65 ILE CA C 13 63.885 0.250 . 1 . . . A 65 ILE CA . 25192 2 114 . 1 1 65 65 ILE N N 15 127.940 0.100 . 1 . . . A 65 ILE N . 25192 2 115 . 1 1 69 69 THR H H 1 7.603 0.030 . 1 . . . A 69 THR H . 25192 2 116 . 1 1 69 69 THR CA C 13 58.886 0.250 . 1 . . . A 69 THR CA . 25192 2 117 . 1 1 69 69 THR N N 15 107.251 0.100 . 1 . . . A 69 THR N . 25192 2 118 . 1 1 70 70 LEU H H 1 9.406 0.030 . 1 . . . A 70 LEU H . 25192 2 119 . 1 1 70 70 LEU CA C 13 54.691 0.250 . 1 . . . A 70 LEU CA . 25192 2 120 . 1 1 70 70 LEU N N 15 124.974 0.100 . 1 . . . A 70 LEU N . 25192 2 121 . 1 1 71 71 THR H H 1 9.653 0.030 . 1 . . . A 71 THR H . 25192 2 122 . 1 1 71 71 THR CA C 13 61.751 0.250 . 1 . . . A 71 THR CA . 25192 2 123 . 1 1 71 71 THR N N 15 123.339 0.100 . 1 . . . A 71 THR N . 25192 2 124 . 1 1 72 72 LEU H H 1 9.333 0.030 . 1 . . . A 72 LEU H . 25192 2 125 . 1 1 72 72 LEU CA C 13 53.253 0.250 . 1 . . . A 72 LEU CA . 25192 2 126 . 1 1 72 72 LEU N N 15 131.360 0.100 . 1 . . . A 72 LEU N . 25192 2 127 . 1 1 73 73 SER H H 1 9.330 0.030 . 1 . . . A 73 SER H . 25192 2 128 . 1 1 73 73 SER CA C 13 57.520 0.250 . 1 . . . A 73 SER CA . 25192 2 129 . 1 1 73 73 SER N N 15 123.768 0.100 . 1 . . . A 73 SER N . 25192 2 130 . 1 1 74 74 LEU H H 1 8.697 0.030 . 1 . . . A 74 LEU H . 25192 2 131 . 1 1 74 74 LEU CA C 13 53.451 0.250 . 1 . . . A 74 LEU CA . 25192 2 132 . 1 1 74 74 LEU N N 15 123.016 0.100 . 1 . . . A 74 LEU N . 25192 2 133 . 1 1 75 75 ASN H H 1 9.054 0.030 . 1 . . . A 75 ASN H . 25192 2 134 . 1 1 75 75 ASN CA C 13 54.861 0.250 . 1 . . . A 75 ASN CA . 25192 2 135 . 1 1 75 75 ASN N N 15 125.104 0.100 . 1 . . . A 75 ASN N . 25192 2 136 . 1 1 77 77 ARG H H 1 7.830 0.030 . 1 . . . A 77 ARG H . 25192 2 137 . 1 1 77 77 ARG CA C 13 54.730 0.250 . 1 . . . A 77 ARG CA . 25192 2 138 . 1 1 77 77 ARG N N 15 120.280 0.100 . 1 . . . A 77 ARG N . 25192 2 139 . 1 1 78 78 VAL H H 1 8.727 0.030 . 1 . . . A 78 VAL H . 25192 2 140 . 1 1 78 78 VAL CA C 13 64.672 0.250 . 1 . . . A 78 VAL CA . 25192 2 141 . 1 1 78 78 VAL N N 15 126.273 0.100 . 1 . . . A 78 VAL N . 25192 2 142 . 1 1 80 80 LYS H H 1 7.695 0.030 . 1 . . . A 80 LYS H . 25192 2 143 . 1 1 80 80 LYS CA C 13 55.203 0.250 . 1 . . . A 80 LYS CA . 25192 2 144 . 1 1 80 80 LYS N N 15 117.227 0.100 . 1 . . . A 80 LYS N . 25192 2 145 . 1 1 81 81 THR H H 1 7.998 0.030 . 1 . . . A 81 THR H . 25192 2 146 . 1 1 81 81 THR CA C 13 61.409 0.250 . 1 . . . A 81 THR CA . 25192 2 147 . 1 1 81 81 THR N N 15 117.907 0.100 . 1 . . . A 81 THR N . 25192 2 148 . 1 1 84 84 ILE H H 1 7.344 0.030 . 1 . . . A 84 ILE H . 25192 2 149 . 1 1 84 84 ILE CA C 13 58.854 0.250 . 1 . . . A 84 ILE CA . 25192 2 150 . 1 1 84 84 ILE N N 15 109.275 0.100 . 1 . . . A 84 ILE N . 25192 2 151 . 1 1 85 85 ALA H H 1 9.304 0.030 . 1 . . . A 85 ALA H . 25192 2 152 . 1 1 85 85 ALA CA C 13 49.847 0.250 . 1 . . . A 85 ALA CA . 25192 2 153 . 1 1 85 85 ALA N N 15 120.356 0.100 . 1 . . . A 85 ALA N . 25192 2 154 . 1 1 86 86 VAL H H 1 7.785 0.030 . 1 . . . A 86 VAL H . 25192 2 155 . 1 1 86 86 VAL CA C 13 59.028 0.250 . 1 . . . A 86 VAL CA . 25192 2 156 . 1 1 86 86 VAL N N 15 113.257 0.100 . 1 . . . A 86 VAL N . 25192 2 157 . 1 1 88 88 LYS H H 1 7.476 0.030 . 1 . . . A 88 LYS H . 25192 2 158 . 1 1 88 88 LYS CA C 13 58.703 0.250 . 1 . . . A 88 LYS CA . 25192 2 159 . 1 1 88 88 LYS N N 15 123.137 0.100 . 1 . . . A 88 LYS N . 25192 2 160 . 1 1 96 96 GLY H H 1 8.230 0.030 . 1 . . . A 96 GLY H . 25192 2 161 . 1 1 96 96 GLY CA C 13 44.843 0.250 . 1 . . . A 96 GLY CA . 25192 2 162 . 1 1 96 96 GLY N N 15 110.251 0.100 . 1 . . . A 96 GLY N . 25192 2 163 . 1 1 97 97 GLU H H 1 7.642 0.030 . 1 . . . A 97 GLU H . 25192 2 164 . 1 1 97 97 GLU CA C 13 54.865 0.250 . 1 . . . A 97 GLU CA . 25192 2 165 . 1 1 97 97 GLU N N 15 119.705 0.100 . 1 . . . A 97 GLU N . 25192 2 166 . 1 1 98 98 PHE H H 1 9.007 0.030 . 1 . . . A 98 PHE H . 25192 2 167 . 1 1 98 98 PHE CA C 13 54.587 0.250 . 1 . . . A 98 PHE CA . 25192 2 168 . 1 1 98 98 PHE N N 15 122.958 0.100 . 1 . . . A 98 PHE N . 25192 2 169 . 1 1 99 99 TYR H H 1 8.377 0.030 . 1 . . . A 99 TYR H . 25192 2 170 . 1 1 99 99 TYR CA C 13 54.949 0.250 . 1 . . . A 99 TYR CA . 25192 2 171 . 1 1 99 99 TYR N N 15 115.949 0.100 . 1 . . . A 99 TYR N . 25192 2 172 . 1 1 100 100 ILE H H 1 8.381 0.030 . 1 . . . A 100 ILE H . 25192 2 173 . 1 1 100 100 ILE CA C 13 61.137 0.250 . 1 . . . A 100 ILE CA . 25192 2 174 . 1 1 100 100 ILE N N 15 121.189 0.100 . 1 . . . A 100 ILE N . 25192 2 175 . 1 1 101 101 ILE H H 1 8.613 0.030 . 1 . . . A 101 ILE H . 25192 2 176 . 1 1 101 101 ILE CA C 13 60.503 0.250 . 1 . . . A 101 ILE CA . 25192 2 177 . 1 1 101 101 ILE N N 15 122.771 0.100 . 1 . . . A 101 ILE N . 25192 2 178 . 1 1 104 104 GLN H H 1 9.512 0.030 . 1 . . . A 104 GLN H . 25192 2 179 . 1 1 104 104 GLN CA C 13 54.229 0.250 . 1 . . . A 104 GLN CA . 25192 2 180 . 1 1 104 104 GLN N N 15 120.530 0.100 . 1 . . . A 104 GLN N . 25192 2 181 . 1 1 105 105 ARG H H 1 8.806 0.030 . 1 . . . A 105 ARG H . 25192 2 182 . 1 1 105 105 ARG CA C 13 56.676 0.250 . 1 . . . A 105 ARG CA . 25192 2 183 . 1 1 105 105 ARG N N 15 126.778 0.100 . 1 . . . A 105 ARG N . 25192 2 184 . 1 1 114 114 TYR H H 1 7.900 0.030 . 1 . . . A 114 TYR H . 25192 2 185 . 1 1 114 114 TYR CA C 13 58.725 0.250 . 1 . . . A 114 TYR CA . 25192 2 186 . 1 1 114 114 TYR N N 15 120.229 0.100 . 1 . . . A 114 TYR N . 25192 2 187 . 1 1 115 115 TRP H H 1 8.616 0.030 . 1 . . . A 115 TRP H . 25192 2 188 . 1 1 115 115 TRP CA C 13 57.524 0.250 . 1 . . . A 115 TRP CA . 25192 2 189 . 1 1 115 115 TRP N N 15 118.011 0.100 . 1 . . . A 115 TRP N . 25192 2 190 . 1 1 116 116 LEU H H 1 9.322 0.030 . 1 . . . A 116 LEU H . 25192 2 191 . 1 1 116 116 LEU CA C 13 53.547 0.250 . 1 . . . A 116 LEU CA . 25192 2 192 . 1 1 116 116 LEU N N 15 129.409 0.100 . 1 . . . A 116 LEU N . 25192 2 193 . 1 1 117 117 SER H H 1 8.373 0.030 . 1 . . . A 117 SER H . 25192 2 194 . 1 1 117 117 SER CA C 13 59.637 0.250 . 1 . . . A 117 SER CA . 25192 2 195 . 1 1 117 117 SER N N 15 119.343 0.100 . 1 . . . A 117 SER N . 25192 2 196 . 1 1 118 118 LEU H H 1 7.936 0.030 . 1 . . . A 118 LEU H . 25192 2 197 . 1 1 118 118 LEU CA C 13 51.806 0.250 . 1 . . . A 118 LEU CA . 25192 2 198 . 1 1 118 118 LEU N N 15 122.981 0.100 . 1 . . . A 118 LEU N . 25192 2 199 . 1 1 119 119 SER H H 1 7.579 0.030 . 1 . . . A 119 SER H . 25192 2 200 . 1 1 119 119 SER CA C 13 57.862 0.250 . 1 . . . A 119 SER CA . 25192 2 201 . 1 1 119 119 SER N N 15 113.866 0.100 . 1 . . . A 119 SER N . 25192 2 202 . 1 1 120 120 LYS H H 1 8.117 0.030 . 1 . . . A 120 LYS H . 25192 2 203 . 1 1 120 120 LYS CA C 13 55.222 0.250 . 1 . . . A 120 LYS CA . 25192 2 204 . 1 1 120 120 LYS N N 15 121.673 0.100 . 1 . . . A 120 LYS N . 25192 2 205 . 1 1 121 121 GLN H H 1 8.760 0.030 . 1 . . . A 121 GLN H . 25192 2 206 . 1 1 121 121 GLN CA C 13 58.425 0.250 . 1 . . . A 121 GLN CA . 25192 2 207 . 1 1 121 121 GLN N N 15 127.848 0.100 . 1 . . . A 121 GLN N . 25192 2 208 . 1 1 122 122 HIS H H 1 8.485 0.030 . 1 . . . A 122 HIS H . 25192 2 209 . 1 1 122 122 HIS CA C 13 58.919 0.250 . 1 . . . A 122 HIS CA . 25192 2 210 . 1 1 122 122 HIS N N 15 114.190 0.100 . 1 . . . A 122 HIS N . 25192 2 211 . 1 1 123 123 TYR H H 1 8.743 0.030 . 1 . . . A 123 TYR H . 25192 2 212 . 1 1 123 123 TYR CA C 13 55.954 0.250 . 1 . . . A 123 TYR CA . 25192 2 213 . 1 1 123 123 TYR N N 15 118.913 0.100 . 1 . . . A 123 TYR N . 25192 2 214 . 1 1 124 124 GLY H H 1 7.389 0.030 . 1 . . . A 124 GLY H . 25192 2 215 . 1 1 124 124 GLY CA C 13 44.784 0.250 . 1 . . . A 124 GLY CA . 25192 2 216 . 1 1 124 124 GLY N N 15 108.028 0.100 . 1 . . . A 124 GLY N . 25192 2 217 . 1 1 125 125 ILE H H 1 8.328 0.030 . 1 . . . A 125 ILE H . 25192 2 218 . 1 1 125 125 ILE CA C 13 59.353 0.250 . 1 . . . A 125 ILE CA . 25192 2 219 . 1 1 125 125 ILE N N 15 120.664 0.100 . 1 . . . A 125 ILE N . 25192 2 220 . 1 1 126 126 HIS H H 1 8.853 0.030 . 1 . . . A 126 HIS H . 25192 2 221 . 1 1 126 126 HIS CA C 13 53.608 0.250 . 1 . . . A 126 HIS CA . 25192 2 222 . 1 1 126 126 HIS N N 15 123.647 0.100 . 1 . . . A 126 HIS N . 25192 2 223 . 1 1 127 127 GLY H H 1 8.352 0.030 . 1 . . . A 127 GLY H . 25192 2 224 . 1 1 127 127 GLY CA C 13 44.062 0.250 . 1 . . . A 127 GLY CA . 25192 2 225 . 1 1 127 127 GLY N N 15 106.471 0.100 . 1 . . . A 127 GLY N . 25192 2 226 . 1 1 128 128 THR H H 1 7.684 0.030 . 1 . . . A 128 THR H . 25192 2 227 . 1 1 128 128 THR CA C 13 59.583 0.250 . 1 . . . A 128 THR CA . 25192 2 228 . 1 1 128 128 THR N N 15 109.281 0.100 . 1 . . . A 128 THR N . 25192 2 229 . 1 1 132 132 ALA H H 1 7.749 0.030 . 1 . . . A 132 ALA H . 25192 2 230 . 1 1 132 132 ALA CA C 13 53.318 0.250 . 1 . . . A 132 ALA CA . 25192 2 231 . 1 1 132 132 ALA N N 15 118.581 0.100 . 1 . . . A 132 ALA N . 25192 2 232 . 1 1 134 134 ILE H H 1 6.847 0.030 . 1 . . . A 134 ILE H . 25192 2 233 . 1 1 134 134 ILE CA C 13 60.814 0.250 . 1 . . . A 134 ILE CA . 25192 2 234 . 1 1 134 134 ILE N N 15 119.356 0.100 . 1 . . . A 134 ILE N . 25192 2 235 . 1 1 137 137 ALA H H 1 8.303 0.030 . 1 . . . A 137 ALA H . 25192 2 236 . 1 1 137 137 ALA CA C 13 51.561 0.250 . 1 . . . A 137 ALA CA . 25192 2 237 . 1 1 137 137 ALA N N 15 122.805 0.100 . 1 . . . A 137 ALA N . 25192 2 238 . 1 1 138 138 VAL H H 1 8.277 0.030 . 1 . . . A 138 VAL H . 25192 2 239 . 1 1 138 138 VAL CA C 13 58.620 0.250 . 1 . . . A 138 VAL CA . 25192 2 240 . 1 1 138 138 VAL N N 15 116.529 0.100 . 1 . . . A 138 VAL N . 25192 2 241 . 1 1 140 140 LYS H H 1 8.080 0.030 . 1 . . . A 140 LYS H . 25192 2 242 . 1 1 140 140 LYS CA C 13 55.930 0.250 . 1 . . . A 140 LYS CA . 25192 2 243 . 1 1 140 140 LYS N N 15 120.060 0.100 . 1 . . . A 140 LYS N . 25192 2 244 . 1 1 143 143 ILE H H 1 7.479 0.030 . 1 . . . A 143 ILE H . 25192 2 245 . 1 1 143 143 ILE CA C 13 61.636 0.250 . 1 . . . A 143 ILE CA . 25192 2 246 . 1 1 143 143 ILE N N 15 126.172 0.100 . 1 . . . A 143 ILE N . 25192 2 247 . 1 1 144 144 ARG H H 1 8.044 0.030 . 1 . . . A 144 ARG H . 25192 2 248 . 1 1 144 144 ARG CA C 13 54.300 0.250 . 1 . . . A 144 ARG CA . 25192 2 249 . 1 1 144 144 ARG N N 15 129.761 0.100 . 1 . . . A 144 ARG N . 25192 2 250 . 1 1 145 145 MET H H 1 8.945 0.030 . 1 . . . A 145 MET H . 25192 2 251 . 1 1 145 145 MET CA C 13 53.844 0.250 . 1 . . . A 145 MET CA . 25192 2 252 . 1 1 145 145 MET N N 15 124.250 0.100 . 1 . . . A 145 MET N . 25192 2 253 . 1 1 148 148 LYS H H 1 9.202 0.030 . 1 . . . A 148 LYS H . 25192 2 254 . 1 1 148 148 LYS CA C 13 58.922 0.250 . 1 . . . A 148 LYS CA . 25192 2 255 . 1 1 148 148 LYS N N 15 116.493 0.100 . 1 . . . A 148 LYS N . 25192 2 256 . 1 1 149 149 ASP H H 1 6.737 0.030 . 1 . . . A 149 ASP H . 25192 2 257 . 1 1 149 149 ASP CA C 13 56.072 0.250 . 1 . . . A 149 ASP CA . 25192 2 258 . 1 1 149 149 ASP N N 15 119.921 0.100 . 1 . . . A 149 ASP N . 25192 2 259 . 1 1 151 151 ILE H H 1 7.887 0.030 . 1 . . . A 151 ILE H . 25192 2 260 . 1 1 151 151 ILE CA C 13 65.449 0.250 . 1 . . . A 151 ILE CA . 25192 2 261 . 1 1 151 151 ILE N N 15 123.001 0.100 . 1 . . . A 151 ILE N . 25192 2 262 . 1 1 152 152 GLU H H 1 7.358 0.030 . 1 . . . A 152 GLU H . 25192 2 263 . 1 1 152 152 GLU CA C 13 59.100 0.250 . 1 . . . A 152 GLU CA . 25192 2 264 . 1 1 152 152 GLU N N 15 120.993 0.100 . 1 . . . A 152 GLU N . 25192 2 265 . 1 1 156 156 ILE H H 1 7.331 0.030 . 1 . . . A 156 ILE H . 25192 2 266 . 1 1 156 156 ILE CA C 13 62.804 0.250 . 1 . . . A 156 ILE CA . 25192 2 267 . 1 1 156 156 ILE N N 15 121.260 0.100 . 1 . . . A 156 ILE N . 25192 2 268 . 1 1 159 159 ASN H H 1 9.094 0.030 . 1 . . . A 159 ASN H . 25192 2 269 . 1 1 159 159 ASN CA C 13 54.212 0.250 . 1 . . . A 159 ASN CA . 25192 2 270 . 1 1 159 159 ASN N N 15 121.156 0.100 . 1 . . . A 159 ASN N . 25192 2 271 . 1 1 160 160 GLY H H 1 9.801 0.030 . 1 . . . A 160 GLY H . 25192 2 272 . 1 1 160 160 GLY CA C 13 43.928 0.250 . 1 . . . A 160 GLY CA . 25192 2 273 . 1 1 160 160 GLY N N 15 111.267 0.100 . 1 . . . A 160 GLY N . 25192 2 274 . 1 1 161 161 THR H H 1 7.037 0.030 . 1 . . . A 161 THR H . 25192 2 275 . 1 1 161 161 THR CA C 13 65.215 0.250 . 1 . . . A 161 THR CA . 25192 2 276 . 1 1 161 161 THR N N 15 113.853 0.100 . 1 . . . A 161 THR N . 25192 2 277 . 1 1 162 162 ARG H H 1 8.805 0.030 . 1 . . . A 162 ARG H . 25192 2 278 . 1 1 162 162 ARG CA C 13 56.698 0.250 . 1 . . . A 162 ARG CA . 25192 2 279 . 1 1 162 162 ARG N N 15 126.487 0.100 . 1 . . . A 162 ARG N . 25192 2 280 . 1 1 164 164 THR H H 1 9.267 0.030 . 1 . . . A 164 THR H . 25192 2 281 . 1 1 164 164 THR CA C 13 61.113 0.250 . 1 . . . A 164 THR CA . 25192 2 282 . 1 1 164 164 THR N N 15 122.868 0.100 . 1 . . . A 164 THR N . 25192 2 283 . 1 1 165 165 ILE H H 1 9.096 0.030 . 1 . . . A 165 ILE H . 25192 2 284 . 1 1 165 165 ILE CA C 13 60.146 0.250 . 1 . . . A 165 ILE CA . 25192 2 285 . 1 1 165 165 ILE N N 15 126.313 0.100 . 1 . . . A 165 ILE N . 25192 2 286 . 1 1 169 169 SER H H 1 8.180 0.030 . 1 . . . A 169 SER H . 25192 2 287 . 1 1 169 169 SER CA C 13 58.513 0.250 . 1 . . . A 169 SER CA . 25192 2 288 . 1 1 169 169 SER N N 15 115.651 0.100 . 1 . . . A 169 SER N . 25192 2 stop_ save_