data_7196 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7196 _Entry.Title ; 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-28 _Entry.Accession_date 2006-06-28 _Entry.Last_release_date 2008-11-11 _Entry.Original_release_date 2008-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 W. Morgan . D. . 7196 2 B. Birdsall . . . 7196 3 P. Nieto . M. . 7196 4 A. Gargaro . R. . 7196 5 J. Feeney . . . 7196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7196 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 151 7196 '1H chemical shifts' 152 7196 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 . . 2008-11-11 2006-06-28 original author . 7196 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7197 'DHFR-Bdm6 complex' 7196 . 7198 'DHFR-Bdm4 complex' 7196 . 7199 'DHFR-Bdm4,6 complex' 7196 . 7200 'DHFR-TMP complex' 7196 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7196 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10026296 _Citation.Full_citation . _Citation.Title '1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 7 _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 2127 _Citation.Page_last 2134 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 W. Morgan . D. . 7196 1 2 B. Birdsall . . . 7196 1 3 P. Nieto . M. . 7196 1 4 A. Gargaro . R. . 7196 1 5 J. Feeney . . . 7196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7196 _Assembly.ID 1 _Assembly.Name 'DHFR-MTX complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _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 'dihydrofolate reductase' 1 $DHFR . . yes native no yes . . . 7196 1 2 METHOTREXATE 2 $MTX . . no native no no . . . 7196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 7196 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dihydrofolate reductase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _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 MTX _Entity.Nonpolymer_comp_label $chem_comp_MTX _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17125 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 3 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 4 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 5 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 6 no BMRB 4262 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 7 no BMRB 5396 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 8 no BMRB 7197 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 9 no BMRB 7198 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 10 no BMRB 7199 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 11 no BMRB 7200 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 12 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 13 no PDB 1BZF . "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 14 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 15 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 16 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 17 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 18 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 19 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 20 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7196 1 21 no PDB 3DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 162 98.15 99.38 1.55e-112 . . . . 7196 1 22 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7196 1 23 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7196 1 24 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 25 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 26 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 27 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7196 1 28 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 29 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7196 1 30 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 7.87e-113 . . . . 7196 1 31 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 32 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7196 1 33 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 34 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7196 1 35 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.98e-113 . . . . 7196 1 36 no REF YP_003171144 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7196 1 37 no SP P00381 . "RecName: Full=Dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7196 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 THR . 7196 1 2 2 ALA . 7196 1 3 3 PHE . 7196 1 4 4 LEU . 7196 1 5 5 TRP . 7196 1 6 6 ALA . 7196 1 7 7 GLN . 7196 1 8 8 ASP . 7196 1 9 9 ARG . 7196 1 10 10 ASP . 7196 1 11 11 GLY . 7196 1 12 12 LEU . 7196 1 13 13 ILE . 7196 1 14 14 GLY . 7196 1 15 15 LYS . 7196 1 16 16 ASP . 7196 1 17 17 GLY . 7196 1 18 18 HIS . 7196 1 19 19 LEU . 7196 1 20 20 PRO . 7196 1 21 21 TRP . 7196 1 22 22 HIS . 7196 1 23 23 LEU . 7196 1 24 24 PRO . 7196 1 25 25 ASP . 7196 1 26 26 ASP . 7196 1 27 27 LEU . 7196 1 28 28 HIS . 7196 1 29 29 TYR . 7196 1 30 30 PHE . 7196 1 31 31 ARG . 7196 1 32 32 ALA . 7196 1 33 33 GLN . 7196 1 34 34 THR . 7196 1 35 35 VAL . 7196 1 36 36 GLY . 7196 1 37 37 LYS . 7196 1 38 38 ILE . 7196 1 39 39 MET . 7196 1 40 40 VAL . 7196 1 41 41 VAL . 7196 1 42 42 GLY . 7196 1 43 43 ARG . 7196 1 44 44 ARG . 7196 1 45 45 THR . 7196 1 46 46 TYR . 7196 1 47 47 GLU . 7196 1 48 48 SER . 7196 1 49 49 PHE . 7196 1 50 50 PRO . 7196 1 51 51 LYS . 7196 1 52 52 ARG . 7196 1 53 53 PRO . 7196 1 54 54 LEU . 7196 1 55 55 PRO . 7196 1 56 56 GLU . 7196 1 57 57 ARG . 7196 1 58 58 THR . 7196 1 59 59 ASN . 7196 1 60 60 VAL . 7196 1 61 61 VAL . 7196 1 62 62 LEU . 7196 1 63 63 THR . 7196 1 64 64 HIS . 7196 1 65 65 GLN . 7196 1 66 66 GLU . 7196 1 67 67 ASP . 7196 1 68 68 TYR . 7196 1 69 69 GLN . 7196 1 70 70 ALA . 7196 1 71 71 GLN . 7196 1 72 72 GLY . 7196 1 73 73 ALA . 7196 1 74 74 VAL . 7196 1 75 75 VAL . 7196 1 76 76 VAL . 7196 1 77 77 HIS . 7196 1 78 78 ASP . 7196 1 79 79 VAL . 7196 1 80 80 ALA . 7196 1 81 81 ALA . 7196 1 82 82 VAL . 7196 1 83 83 PHE . 7196 1 84 84 ALA . 7196 1 85 85 TYR . 7196 1 86 86 ALA . 7196 1 87 87 LYS . 7196 1 88 88 GLN . 7196 1 89 89 HIS . 7196 1 90 90 PRO . 7196 1 91 91 ASP . 7196 1 92 92 GLN . 7196 1 93 93 GLU . 7196 1 94 94 LEU . 7196 1 95 95 VAL . 7196 1 96 96 ILE . 7196 1 97 97 ALA . 7196 1 98 98 GLY . 7196 1 99 99 GLY . 7196 1 100 100 ALA . 7196 1 101 101 GLN . 7196 1 102 102 ILE . 7196 1 103 103 PHE . 7196 1 104 104 THR . 7196 1 105 105 ALA . 7196 1 106 106 PHE . 7196 1 107 107 LYS . 7196 1 108 108 ASP . 7196 1 109 109 ASP . 7196 1 110 110 VAL . 7196 1 111 111 ASP . 7196 1 112 112 THR . 7196 1 113 113 LEU . 7196 1 114 114 LEU . 7196 1 115 115 VAL . 7196 1 116 116 THR . 7196 1 117 117 ARG . 7196 1 118 118 LEU . 7196 1 119 119 ALA . 7196 1 120 120 GLY . 7196 1 121 121 SER . 7196 1 122 122 PHE . 7196 1 123 123 GLU . 7196 1 124 124 GLY . 7196 1 125 125 ASP . 7196 1 126 126 THR . 7196 1 127 127 LYS . 7196 1 128 128 MET . 7196 1 129 129 ILE . 7196 1 130 130 PRO . 7196 1 131 131 LEU . 7196 1 132 132 ASN . 7196 1 133 133 TRP . 7196 1 134 134 ASP . 7196 1 135 135 ASP . 7196 1 136 136 PHE . 7196 1 137 137 THR . 7196 1 138 138 LYS . 7196 1 139 139 VAL . 7196 1 140 140 SER . 7196 1 141 141 SER . 7196 1 142 142 ARG . 7196 1 143 143 THR . 7196 1 144 144 VAL . 7196 1 145 145 GLU . 7196 1 146 146 ASP . 7196 1 147 147 THR . 7196 1 148 148 ASN . 7196 1 149 149 PRO . 7196 1 150 150 ALA . 7196 1 151 151 LEU . 7196 1 152 152 THR . 7196 1 153 153 HIS . 7196 1 154 154 THR . 7196 1 155 155 TYR . 7196 1 156 156 GLU . 7196 1 157 157 VAL . 7196 1 158 158 TRP . 7196 1 159 159 GLN . 7196 1 160 160 LYS . 7196 1 161 161 LYS . 7196 1 162 162 ALA . 7196 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 . THR 1 1 7196 1 . ALA 2 2 7196 1 . PHE 3 3 7196 1 . LEU 4 4 7196 1 . TRP 5 5 7196 1 . ALA 6 6 7196 1 . GLN 7 7 7196 1 . ASP 8 8 7196 1 . ARG 9 9 7196 1 . ASP 10 10 7196 1 . GLY 11 11 7196 1 . LEU 12 12 7196 1 . ILE 13 13 7196 1 . GLY 14 14 7196 1 . LYS 15 15 7196 1 . ASP 16 16 7196 1 . GLY 17 17 7196 1 . HIS 18 18 7196 1 . LEU 19 19 7196 1 . PRO 20 20 7196 1 . TRP 21 21 7196 1 . HIS 22 22 7196 1 . LEU 23 23 7196 1 . PRO 24 24 7196 1 . ASP 25 25 7196 1 . ASP 26 26 7196 1 . LEU 27 27 7196 1 . HIS 28 28 7196 1 . TYR 29 29 7196 1 . PHE 30 30 7196 1 . ARG 31 31 7196 1 . ALA 32 32 7196 1 . GLN 33 33 7196 1 . THR 34 34 7196 1 . VAL 35 35 7196 1 . GLY 36 36 7196 1 . LYS 37 37 7196 1 . ILE 38 38 7196 1 . MET 39 39 7196 1 . VAL 40 40 7196 1 . VAL 41 41 7196 1 . GLY 42 42 7196 1 . ARG 43 43 7196 1 . ARG 44 44 7196 1 . THR 45 45 7196 1 . TYR 46 46 7196 1 . GLU 47 47 7196 1 . SER 48 48 7196 1 . PHE 49 49 7196 1 . PRO 50 50 7196 1 . LYS 51 51 7196 1 . ARG 52 52 7196 1 . PRO 53 53 7196 1 . LEU 54 54 7196 1 . PRO 55 55 7196 1 . GLU 56 56 7196 1 . ARG 57 57 7196 1 . THR 58 58 7196 1 . ASN 59 59 7196 1 . VAL 60 60 7196 1 . VAL 61 61 7196 1 . LEU 62 62 7196 1 . THR 63 63 7196 1 . HIS 64 64 7196 1 . GLN 65 65 7196 1 . GLU 66 66 7196 1 . ASP 67 67 7196 1 . TYR 68 68 7196 1 . GLN 69 69 7196 1 . ALA 70 70 7196 1 . GLN 71 71 7196 1 . GLY 72 72 7196 1 . ALA 73 73 7196 1 . VAL 74 74 7196 1 . VAL 75 75 7196 1 . VAL 76 76 7196 1 . HIS 77 77 7196 1 . ASP 78 78 7196 1 . VAL 79 79 7196 1 . ALA 80 80 7196 1 . ALA 81 81 7196 1 . VAL 82 82 7196 1 . PHE 83 83 7196 1 . ALA 84 84 7196 1 . TYR 85 85 7196 1 . ALA 86 86 7196 1 . LYS 87 87 7196 1 . GLN 88 88 7196 1 . HIS 89 89 7196 1 . PRO 90 90 7196 1 . ASP 91 91 7196 1 . GLN 92 92 7196 1 . GLU 93 93 7196 1 . LEU 94 94 7196 1 . VAL 95 95 7196 1 . ILE 96 96 7196 1 . ALA 97 97 7196 1 . GLY 98 98 7196 1 . GLY 99 99 7196 1 . ALA 100 100 7196 1 . GLN 101 101 7196 1 . ILE 102 102 7196 1 . PHE 103 103 7196 1 . THR 104 104 7196 1 . ALA 105 105 7196 1 . PHE 106 106 7196 1 . LYS 107 107 7196 1 . ASP 108 108 7196 1 . ASP 109 109 7196 1 . VAL 110 110 7196 1 . ASP 111 111 7196 1 . THR 112 112 7196 1 . LEU 113 113 7196 1 . LEU 114 114 7196 1 . VAL 115 115 7196 1 . THR 116 116 7196 1 . ARG 117 117 7196 1 . LEU 118 118 7196 1 . ALA 119 119 7196 1 . GLY 120 120 7196 1 . SER 121 121 7196 1 . PHE 122 122 7196 1 . GLU 123 123 7196 1 . GLY 124 124 7196 1 . ASP 125 125 7196 1 . THR 126 126 7196 1 . LYS 127 127 7196 1 . MET 128 128 7196 1 . ILE 129 129 7196 1 . PRO 130 130 7196 1 . LEU 131 131 7196 1 . ASN 132 132 7196 1 . TRP 133 133 7196 1 . ASP 134 134 7196 1 . ASP 135 135 7196 1 . PHE 136 136 7196 1 . THR 137 137 7196 1 . LYS 138 138 7196 1 . VAL 139 139 7196 1 . SER 140 140 7196 1 . SER 141 141 7196 1 . ARG 142 142 7196 1 . THR 143 143 7196 1 . VAL 144 144 7196 1 . GLU 145 145 7196 1 . ASP 146 146 7196 1 . THR 147 147 7196 1 . ASN 148 148 7196 1 . PRO 149 149 7196 1 . ALA 150 150 7196 1 . LEU 151 151 7196 1 . THR 152 152 7196 1 . HIS 153 153 7196 1 . THR 154 154 7196 1 . TYR 155 155 7196 1 . GLU 156 156 7196 1 . VAL 157 157 7196 1 . TRP 158 158 7196 1 . GLN 159 159 7196 1 . LYS 160 160 7196 1 . LYS 161 161 7196 1 . ALA 162 162 7196 1 stop_ save_ save_MTX _Entity.Sf_category entity _Entity.Sf_framecode MTX _Entity.Entry_ID 7196 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MTX _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MTX _Entity.Nonpolymer_comp_label $chem_comp_MTX _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . MTX . 7196 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7196 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 1582 . no . 'Lactobacillus casei' . . Eubacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 7196 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 7196 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7196 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MTX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MTX _Chem_comp.Entry_ID 7196 _Chem_comp.ID MTX _Chem_comp.Provenance . _Chem_comp.Name METHOTREXATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MTX _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MTX _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H22 N8 O5' _Chem_comp.Formula_weight 454.439 _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 4DFR _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:02:44 2012 ; _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 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 7196 MTX CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7196 MTX CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7196 MTX CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.341 7196 MTX FBOZXECLQNJBKD-ZDUSSCGKSA-N InChIKey InChI 1.03 7196 MTX InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 InChI InChI 1.03 7196 MTX O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O SMILES ACDLabs 10.04 7196 MTX stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7196 MTX 'N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7196 MTX stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . yes no . . . . 16.724 . 65.101 . 45.857 . 2.395 0.559 5.470 1 . 7196 MTX C2 . C2 . . C . . N 0 . . . . yes no . . . . 16.136 . 65.424 . 47.049 . 2.310 0.209 6.738 2 . 7196 MTX NA2 . NA2 . . N . . N 0 . . . . no no . . . . 14.808 . 64.996 . 47.270 . 3.481 0.080 7.461 3 . 7196 MTX N3 . N3 . . N . . N 0 . . . . yes no . . . . 16.766 . 66.078 . 48.071 . 1.158 -0.024 7.359 4 . 7196 MTX C4 . C4 . . C . . N 0 . . . . yes no . . . . 18.001 . 66.587 . 47.924 . 0.000 0.081 6.723 5 . 7196 MTX NA4 . NA4 . . N . . N 0 . . . . no no . . . . 18.523 . 67.297 . 48.888 . -1.192 -0.161 7.369 6 . 7196 MTX C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.630 . 66.369 . 46.644 . 0.031 0.467 5.311 7 . 7196 MTX N5 . N5 . . N . . N 0 . . . . yes no . . . . 19.814 . 66.982 . 46.490 . -1.077 0.604 4.591 8 . 7196 MTX C6 . C6 . . C . . N 0 . . . . yes no . . . . 20.308 . 66.821 . 45.261 . -0.989 0.948 3.324 9 . 7196 MTX C7 . C7 . . C . . N 0 . . . . yes no . . . . 19.725 . 66.102 . 44.371 . 0.253 1.179 2.735 10 . 7196 MTX N8 . N8 . . N . . N 0 . . . . yes no . . . . 18.560 . 65.424 . 44.401 . 1.363 1.054 3.431 11 . 7196 MTX C8A . C8A . . C . . N 0 . . . . yes no . . . . 17.991 . 65.747 . 45.644 . 1.297 0.701 4.717 12 . 7196 MTX C9 . C9 . . C . . N 0 . . . . no no . . . . 21.711 . 67.394 . 45.048 . -2.244 1.099 2.503 13 . 7196 MTX N10 . N10 . . N . . N 0 . . . . no no . . . . 22.028 . 67.717 . 43.540 . -2.574 -0.182 1.875 14 . 7196 MTX CM . CM . . C . . N 0 . . . . no no . . . . 23.296 . 66.877 . 43.297 . -3.438 -1.138 2.572 15 . 7196 MTX C11 . C11 . . C . . N 0 . . . . yes no . . . . 19.702 . 69.969 . 41.061 . -1.056 -1.107 -1.887 16 . 7196 MTX C12 . C12 . . C . . N 0 . . . . yes no . . . . 20.746 . 69.211 . 40.495 . -1.881 -2.019 -1.221 17 . 7196 MTX C13 . C13 . . C . . N 0 . . . . yes no . . . . 21.534 . 68.508 . 41.355 . -2.381 -1.710 0.022 18 . 7196 MTX C14 . C14 . . C . . N 0 . . . . yes no . . . . 21.189 . 68.492 . 42.724 . -2.067 -0.491 0.618 19 . 7196 MTX C15 . C15 . . C . . N 0 . . . . yes no . . . . 20.168 . 69.307 . 43.231 . -1.250 0.420 -0.045 20 . 7196 MTX C16 . C16 . . C . . N 0 . . . . yes no . . . . 19.422 . 70.099 . 42.451 . -0.742 0.114 -1.286 21 . 7196 MTX C . C . . C . . N 0 . . . . no no . . . . 18.966 . 70.777 . 40.090 . -0.518 -1.436 -3.221 22 . 7196 MTX O . O . . O . . N 0 . . . . no no . . . . 19.469 . 71.019 . 39.002 . -0.792 -2.500 -3.742 23 . 7196 MTX N . N . . N . . N 0 . . . . no no . . . . 17.735 . 71.051 . 40.429 . 0.276 -0.556 -3.862 24 . 7196 MTX CA . CA . . C . . S 0 . . . . no no . . . . 16.877 . 71.923 . 39.715 . 0.811 -0.882 -5.186 25 . 7196 MTX CT . CT . . C . . N 0 . . . . no no . . . . 16.397 . 72.948 . 40.561 . 2.135 -1.584 -5.034 26 . 7196 MTX O1 . O1 . . O . . N 0 . . . . no no . . . . 16.202 . 72.626 . 41.863 . 2.489 -2.392 -5.861 27 . 7196 MTX O2 . O2 . . O . . N 0 . . . . no no . . . . 15.866 . 74.111 . 40.362 . 2.922 -1.313 -3.981 28 . 7196 MTX CB . CB . . C . . N 0 . . . . no no . . . . 15.656 . 71.197 . 39.259 . 1.005 0.405 -5.989 29 . 7196 MTX CG . CG . . C . . N 0 . . . . no no . . . . 16.080 . 70.349 . 37.905 . -0.339 1.118 -6.143 30 . 7196 MTX CD . CD . . C . . N 0 . . . . no no . . . . 16.286 . 70.898 . 36.272 . -0.148 2.386 -6.933 31 . 7196 MTX OE1 . OE1 . . O . . N 0 . . . . no no . . . . 17.507 . 70.413 . 35.853 . 0.951 2.689 -7.333 32 . 7196 MTX OE2 . OE2 . . O . . N 0 . . . . no no . . . . 15.722 . 72.117 . 36.236 . -1.198 3.180 -7.194 33 . 7196 MTX HN21 . HN21 . . H . . N 0 . . . . no no . . . . 14.369 . 65.236 . 48.158 . 3.448 -0.175 8.396 34 . 7196 MTX HN22 . HN22 . . H . . N 0 . . . . no no . . . . 14.754 . 63.986 . 47.133 . 4.335 0.246 7.033 35 . 7196 MTX HN41 . HN41 . . H . . N 0 . . . . no no . . . . 19.460 . 67.683 . 48.776 . -1.193 -0.415 8.305 36 . 7196 MTX HN42 . HN42 . . H . . N 0 . . . . no no . . . . 18.497 . 66.747 . 49.747 . -2.030 -0.078 6.887 37 . 7196 MTX H7 . H7 . . H . . N 0 . . . . no no . . . . 20.314 . 66.060 . 43.439 . 0.305 1.464 1.695 38 . 7196 MTX H91 . H91 . . H . . N 0 . . . . no no . . . . 21.873 . 68.292 . 45.688 . -2.084 1.851 1.731 39 . 7196 MTX H92 . H92 . . H . . N 0 . . . . no no . . . . 22.485 . 66.717 . 45.479 . -3.065 1.409 3.149 40 . 7196 MTX HM1 . HM1 . . H . . N 0 . . . . no no . . . . 23.520 . 67.105 . 42.229 . -3.735 -0.724 3.535 41 . 7196 MTX HM2 . HM2 . . H . . N 0 . . . . no no . . . . 24.133 . 67.067 . 44.008 . -4.326 -1.331 1.970 42 . 7196 MTX HM3 . HM3 . . H . . N 0 . . . . no no . . . . 23.199 . 65.792 . 43.538 . -2.896 -2.071 2.729 43 . 7196 MTX H12 . H12 . . H . . N 0 . . . . no no . . . . 20.940 . 69.169 . 39.410 . -2.125 -2.964 -1.682 44 . 7196 MTX H13 . H13 . . H . . N 0 . . . . no no . . . . 22.414 . 67.974 . 40.959 . -3.018 -2.413 0.538 45 . 7196 MTX H15 . H15 . . H . . N 0 . . . . no no . . . . 19.937 . 69.326 . 44.309 . -1.008 1.364 0.419 46 . 7196 MTX H16 . H16 . . H . . N 0 . . . . no no . . . . 18.671 . 70.773 . 42.897 . -0.105 0.820 -1.798 47 . 7196 MTX HN . HN . . H . . N 0 . . . . no no . . . . 17.434 . 70.569 . 41.276 . 0.494 0.292 -3.446 48 . 7196 MTX HA . HA . . H . . N 0 . . . . no no . . . . 17.468 . 72.326 . 38.860 . 0.112 -1.535 -5.710 49 . 7196 MTX HO2 . HO2 . . H . . N 0 . . . . no no . . . . 15.543 . 74.800 . 40.930 . 3.772 -1.763 -3.884 50 . 7196 MTX HB1 . HB1 . . H . . N 0 . . . . no no . . . . 15.202 . 70.558 . 40.052 . 1.704 1.057 -5.465 51 . 7196 MTX HB2 . HB2 . . H . . N 0 . . . . no no . . . . 14.779 . 71.868 . 39.100 . 1.403 0.162 -6.974 52 . 7196 MTX HG1 . HG1 . . H . . N 0 . . . . no no . . . . 17.039 . 69.843 . 38.165 . -1.038 0.465 -6.666 53 . 7196 MTX HG2 . HG2 . . H . . N 0 . . . . no no . . . . 15.343 . 69.514 . 37.841 . -0.737 1.360 -5.157 54 . 7196 MTX HOE2 . HOE2 . . H . . N 0 . . . . no no . . . . 15.834 . 72.417 . 35.341 . -1.075 3.994 -7.701 55 . 7196 MTX stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N1 C2 yes N 1 . 7196 MTX 2 . SING N1 C8A yes N 2 . 7196 MTX 3 . SING C2 NA2 no N 3 . 7196 MTX 4 . SING C2 N3 yes N 4 . 7196 MTX 5 . SING NA2 HN21 no N 5 . 7196 MTX 6 . SING NA2 HN22 no N 6 . 7196 MTX 7 . DOUB N3 C4 yes N 7 . 7196 MTX 8 . SING C4 NA4 no N 8 . 7196 MTX 9 . SING C4 C4A yes N 9 . 7196 MTX 10 . SING NA4 HN41 no N 10 . 7196 MTX 11 . SING NA4 HN42 no N 11 . 7196 MTX 12 . SING C4A N5 yes N 12 . 7196 MTX 13 . DOUB C4A C8A yes N 13 . 7196 MTX 14 . DOUB N5 C6 yes N 14 . 7196 MTX 15 . SING C6 C7 yes N 15 . 7196 MTX 16 . SING C6 C9 no N 16 . 7196 MTX 17 . DOUB C7 N8 yes N 17 . 7196 MTX 18 . SING C7 H7 no N 18 . 7196 MTX 19 . SING N8 C8A yes N 19 . 7196 MTX 20 . SING C9 N10 no N 20 . 7196 MTX 21 . SING C9 H91 no N 21 . 7196 MTX 22 . SING C9 H92 no N 22 . 7196 MTX 23 . SING N10 CM no N 23 . 7196 MTX 24 . SING N10 C14 no N 24 . 7196 MTX 25 . SING CM HM1 no N 25 . 7196 MTX 26 . SING CM HM2 no N 26 . 7196 MTX 27 . SING CM HM3 no N 27 . 7196 MTX 28 . DOUB C11 C12 yes N 28 . 7196 MTX 29 . SING C11 C16 yes N 29 . 7196 MTX 30 . SING C11 C no N 30 . 7196 MTX 31 . SING C12 C13 yes N 31 . 7196 MTX 32 . SING C12 H12 no N 32 . 7196 MTX 33 . DOUB C13 C14 yes N 33 . 7196 MTX 34 . SING C13 H13 no N 34 . 7196 MTX 35 . SING C14 C15 yes N 35 . 7196 MTX 36 . DOUB C15 C16 yes N 36 . 7196 MTX 37 . SING C15 H15 no N 37 . 7196 MTX 38 . SING C16 H16 no N 38 . 7196 MTX 39 . DOUB C O no N 39 . 7196 MTX 40 . SING C N no N 40 . 7196 MTX 41 . SING N CA no N 41 . 7196 MTX 42 . SING N HN no N 42 . 7196 MTX 43 . SING CA CT no N 43 . 7196 MTX 44 . SING CA CB no N 44 . 7196 MTX 45 . SING CA HA no N 45 . 7196 MTX 46 . DOUB CT O1 no N 46 . 7196 MTX 47 . SING CT O2 no N 47 . 7196 MTX 48 . SING O2 HO2 no N 48 . 7196 MTX 49 . SING CB CG no N 49 . 7196 MTX 50 . SING CB HB1 no N 50 . 7196 MTX 51 . SING CB HB2 no N 51 . 7196 MTX 52 . SING CG CD no N 52 . 7196 MTX 53 . SING CG HG1 no N 53 . 7196 MTX 54 . SING CG HG2 no N 54 . 7196 MTX 55 . DOUB CD OE1 no N 55 . 7196 MTX 56 . SING CD OE2 no N 56 . 7196 MTX 57 . SING OE2 HOE2 no N 57 . 7196 MTX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7196 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'dihydrofolate reductase' . . . 1 $DHFR . . 1 . . mM . . . . 7196 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 7196 1 3 'potassium chloride' . . . . . . . 100 . . mM . . . . 7196 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7196 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.5 0 M 7196 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 7196 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 7196 _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 unknown unknown . 0 . . . 7196 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 7196 _Experiment_list.ID 1 _Experiment_list.Details 'experiment information not available' 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 unknown no 1 $NMR_spec_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7196 1 stop_ save_ save_NMR_spec_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt _NMR_spec_expt.Entry_ID 7196 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name unknown _NMR_spec_expt.Type unknown _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'experiment information not available' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7196 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 7196 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7196 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7196 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.07 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 unknown 1 $sample_1 isotropic 7196 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 ALA H H 1 8.78 0.02 . . . . . . 2 ALA H . 7196 1 2 . 1 1 2 2 ALA N N 15 131.80 0.07 . . . . . . 2 ALA N . 7196 1 3 . 1 1 3 3 PHE H H 1 8.82 0.02 . . . . . . 3 PHE H . 7196 1 4 . 1 1 3 3 PHE N N 15 120.30 0.07 . . . . . . 3 PHE N . 7196 1 5 . 1 1 4 4 LEU H H 1 8.89 0.02 . . . . . . 4 LEU H . 7196 1 6 . 1 1 4 4 LEU N N 15 125.30 0.07 . . . . . . 4 LEU N . 7196 1 7 . 1 1 5 5 TRP H H 1 9.29 0.02 . . . . . . 5 TRP H . 7196 1 8 . 1 1 5 5 TRP N N 15 128.10 0.07 . . . . . . 5 TRP N . 7196 1 9 . 1 1 6 6 ALA H H 1 8.57 0.02 . . . . . . 6 ALA H . 7196 1 10 . 1 1 6 6 ALA N N 15 121.70 0.07 . . . . . . 6 ALA N . 7196 1 11 . 1 1 7 7 GLN H H 1 8.97 0.02 . . . . . . 7 GLN H . 7196 1 12 . 1 1 7 7 GLN N N 15 114.80 0.07 . . . . . . 7 GLN N . 7196 1 13 . 1 1 8 8 ASP H H 1 8.49 0.02 . . . . . . 8 ASP H . 7196 1 14 . 1 1 8 8 ASP N N 15 120.10 0.07 . . . . . . 8 ASP N . 7196 1 15 . 1 1 9 9 ARG H H 1 7.66 0.02 . . . . . . 9 ARG H . 7196 1 16 . 1 1 9 9 ARG N N 15 115.40 0.07 . . . . . . 9 ARG N . 7196 1 17 . 1 1 10 10 ASP H H 1 8.46 0.02 . . . . . . 10 ASP H . 7196 1 18 . 1 1 10 10 ASP N N 15 118.80 0.07 . . . . . . 10 ASP N . 7196 1 19 . 1 1 11 11 GLY H H 1 7.96 0.02 . . . . . . 11 GLY H . 7196 1 20 . 1 1 11 11 GLY N N 15 107.20 0.07 . . . . . . 11 GLY N . 7196 1 21 . 1 1 12 12 LEU H H 1 9.04 0.02 . . . . . . 12 LEU H . 7196 1 22 . 1 1 12 12 LEU N N 15 124.00 0.07 . . . . . . 12 LEU N . 7196 1 23 . 1 1 13 13 ILE H H 1 8.97 0.02 . . . . . . 13 ILE H . 7196 1 24 . 1 1 13 13 ILE N N 15 112.10 0.07 . . . . . . 13 ILE N . 7196 1 25 . 1 1 14 14 GLY H H 1 7.50 0.02 . . . . . . 14 GLY H . 7196 1 26 . 1 1 14 14 GLY N N 15 106.50 0.07 . . . . . . 14 GLY N . 7196 1 27 . 1 1 15 15 LYS H H 1 8.57 0.02 . . . . . . 15 LYS H . 7196 1 28 . 1 1 15 15 LYS N N 15 122.10 0.07 . . . . . . 15 LYS N . 7196 1 29 . 1 1 16 16 ASP H H 1 10.16 0.02 . . . . . . 16 ASP H . 7196 1 30 . 1 1 16 16 ASP N N 15 129.40 0.07 . . . . . . 16 ASP N . 7196 1 31 . 1 1 17 17 GLY H H 1 9.01 0.02 . . . . . . 17 GLY H . 7196 1 32 . 1 1 17 17 GLY N N 15 104.50 0.07 . . . . . . 17 GLY N . 7196 1 33 . 1 1 18 18 HIS H H 1 7.84 0.02 . . . . . . 18 HIS H . 7196 1 34 . 1 1 18 18 HIS N N 15 117.65 0.07 . . . . . . 18 HIS N . 7196 1 35 . 1 1 19 19 LEU H H 1 8.79 0.02 . . . . . . 19 LEU H . 7196 1 36 . 1 1 19 19 LEU N N 15 122.70 0.07 . . . . . . 19 LEU N . 7196 1 37 . 1 1 21 21 TRP H H 1 5.78 0.02 . . . . . . 21 TRP H . 7196 1 38 . 1 1 21 21 TRP N N 15 111.40 0.07 . . . . . . 21 TRP N . 7196 1 39 . 1 1 22 22 HIS H H 1 8.45 0.02 . . . . . . 22 HIS H . 7196 1 40 . 1 1 22 22 HIS N N 15 118.80 0.07 . . . . . . 22 HIS N . 7196 1 41 . 1 1 23 23 LEU N N 15 126.80 0.07 . . . . . . 23 LEU N . 7196 1 42 . 1 1 25 25 ASP H H 1 8.67 0.02 . . . . . . 25 ASP H . 7196 1 43 . 1 1 26 26 ASP H H 1 6.97 0.02 . . . . . . 26 ASP H . 7196 1 44 . 1 1 26 26 ASP N N 15 116.45 0.07 . . . . . . 26 ASP N . 7196 1 45 . 1 1 27 27 LEU H H 1 7.40 0.02 . . . . . . 27 LEU H . 7196 1 46 . 1 1 27 27 LEU N N 15 121.15 0.07 . . . . . . 27 LEU N . 7196 1 47 . 1 1 28 28 HIS H H 1 7.85 0.02 . . . . . . 28 HIS H . 7196 1 48 . 1 1 28 28 HIS N N 15 115.70 0.07 . . . . . . 28 HIS N . 7196 1 49 . 1 1 29 29 TYR H H 1 7.95 0.02 . . . . . . 29 TYR H . 7196 1 50 . 1 1 29 29 TYR N N 15 123.85 0.07 . . . . . . 29 TYR N . 7196 1 51 . 1 1 30 30 PHE H H 1 9.16 0.02 . . . . . . 30 PHE H . 7196 1 52 . 1 1 30 30 PHE N N 15 121.05 0.07 . . . . . . 30 PHE N . 7196 1 53 . 1 1 31 31 ARG H H 1 8.18 0.02 . . . . . . 31 ARG H . 7196 1 54 . 1 1 31 31 ARG N N 15 121.55 0.07 . . . . . . 31 ARG N . 7196 1 55 . 1 1 32 32 ALA H H 1 7.84 0.02 . . . . . . 32 ALA H . 7196 1 56 . 1 1 32 32 ALA N N 15 121.10 0.07 . . . . . . 32 ALA N . 7196 1 57 . 1 1 33 33 GLN H H 1 7.92 0.02 . . . . . . 33 GLN H . 7196 1 58 . 1 1 33 33 GLN N N 15 111.95 0.07 . . . . . . 33 GLN N . 7196 1 59 . 1 1 34 34 THR H H 1 7.31 0.02 . . . . . . 34 THR H . 7196 1 60 . 1 1 34 34 THR N N 15 105.80 0.07 . . . . . . 34 THR N . 7196 1 61 . 1 1 35 35 VAL H H 1 8.06 0.02 . . . . . . 35 VAL H . 7196 1 62 . 1 1 35 35 VAL N N 15 120.45 0.07 . . . . . . 35 VAL N . 7196 1 63 . 1 1 36 36 GLY H H 1 9.23 0.02 . . . . . . 36 GLY H . 7196 1 64 . 1 1 36 36 GLY N N 15 111.35 0.07 . . . . . . 36 GLY N . 7196 1 65 . 1 1 37 37 LYS H H 1 7.91 0.02 . . . . . . 37 LYS H . 7196 1 66 . 1 1 37 37 LYS N N 15 120.25 0.07 . . . . . . 37 LYS N . 7196 1 67 . 1 1 38 38 ILE H H 1 8.36 0.02 . . . . . . 38 ILE H . 7196 1 68 . 1 1 38 38 ILE N N 15 119.02 0.07 . . . . . . 38 ILE N . 7196 1 69 . 1 1 39 39 MET H H 1 8.77 0.02 . . . . . . 39 MET H . 7196 1 70 . 1 1 39 39 MET N N 15 129.30 0.07 . . . . . . 39 MET N . 7196 1 71 . 1 1 40 40 VAL H H 1 9.08 0.02 . . . . . . 40 VAL H . 7196 1 72 . 1 1 40 40 VAL N N 15 128.60 0.07 . . . . . . 40 VAL N . 7196 1 73 . 1 1 41 41 VAL H H 1 9.15 0.02 . . . . . . 41 VAL H . 7196 1 74 . 1 1 41 41 VAL N N 15 119.70 0.07 . . . . . . 41 VAL N . 7196 1 75 . 1 1 42 42 GLY H H 1 8.19 0.02 . . . . . . 42 GLY H . 7196 1 76 . 1 1 42 42 GLY N N 15 105.85 0.07 . . . . . . 42 GLY N . 7196 1 77 . 1 1 43 43 ARG H H 1 8.61 0.02 . . . . . . 43 ARG H . 7196 1 78 . 1 1 43 43 ARG N N 15 118.62 0.07 . . . . . . 43 ARG N . 7196 1 79 . 1 1 44 44 ARG H H 1 8.23 0.02 . . . . . . 44 ARG H . 7196 1 80 . 1 1 44 44 ARG N N 15 116.90 0.07 . . . . . . 44 ARG N . 7196 1 81 . 1 1 45 45 THR H H 1 7.84 0.02 . . . . . . 45 THR H . 7196 1 82 . 1 1 45 45 THR N N 15 118.70 0.07 . . . . . . 45 THR N . 7196 1 83 . 1 1 46 46 TYR H H 1 8.26 0.02 . . . . . . 46 TYR H . 7196 1 84 . 1 1 46 46 TYR N N 15 123.20 0.07 . . . . . . 46 TYR N . 7196 1 85 . 1 1 47 47 GLU H H 1 8.02 0.02 . . . . . . 47 GLU H . 7196 1 86 . 1 1 47 47 GLU N N 15 112.15 0.07 . . . . . . 47 GLU N . 7196 1 87 . 1 1 48 48 SER H H 1 7.44 0.02 . . . . . . 48 SER H . 7196 1 88 . 1 1 48 48 SER N N 15 114.35 0.07 . . . . . . 48 SER N . 7196 1 89 . 1 1 49 49 PHE H H 1 7.18 0.02 . . . . . . 49 PHE H . 7196 1 90 . 1 1 49 49 PHE N N 15 123.80 0.07 . . . . . . 49 PHE N . 7196 1 91 . 1 1 51 51 LYS H H 1 6.84 0.02 . . . . . . 51 LYS H . 7196 1 92 . 1 1 51 51 LYS N N 15 116.35 0.07 . . . . . . 51 LYS N . 7196 1 93 . 1 1 52 52 ARG H H 1 8.02 0.02 . . . . . . 52 ARG H . 7196 1 94 . 1 1 52 52 ARG N N 15 118.80 0.07 . . . . . . 52 ARG N . 7196 1 95 . 1 1 54 54 LEU H H 1 9.19 0.02 . . . . . . 54 LEU H . 7196 1 96 . 1 1 54 54 LEU N N 15 121.80 0.07 . . . . . . 54 LEU N . 7196 1 97 . 1 1 56 56 GLU H H 1 9.09 0.02 . . . . . . 56 GLU H . 7196 1 98 . 1 1 56 56 GLU N N 15 112.70 0.07 . . . . . . 56 GLU N . 7196 1 99 . 1 1 57 57 ARG H H 1 7.74 0.02 . . . . . . 57 ARG H . 7196 1 100 . 1 1 57 57 ARG N N 15 112.45 0.07 . . . . . . 57 ARG N . 7196 1 101 . 1 1 58 58 THR H H 1 8.40 0.02 . . . . . . 58 THR H . 7196 1 102 . 1 1 58 58 THR N N 15 118.90 0.07 . . . . . . 58 THR N . 7196 1 103 . 1 1 59 59 ASN H H 1 9.68 0.02 . . . . . . 59 ASN H . 7196 1 104 . 1 1 59 59 ASN N N 15 126.95 0.07 . . . . . . 59 ASN N . 7196 1 105 . 1 1 60 60 VAL H H 1 9.26 0.02 . . . . . . 60 VAL H . 7196 1 106 . 1 1 60 60 VAL N N 15 125.90 0.07 . . . . . . 60 VAL N . 7196 1 107 . 1 1 61 61 VAL H H 1 8.72 0.02 . . . . . . 61 VAL H . 7196 1 108 . 1 1 61 61 VAL N N 15 126.50 0.07 . . . . . . 61 VAL N . 7196 1 109 . 1 1 62 62 LEU H H 1 8.17 0.02 . . . . . . 62 LEU H . 7196 1 110 . 1 1 62 62 LEU N N 15 128.45 0.07 . . . . . . 62 LEU N . 7196 1 111 . 1 1 63 63 THR H H 1 8.46 0.02 . . . . . . 63 THR H . 7196 1 112 . 1 1 63 63 THR N N 15 119.60 0.07 . . . . . . 63 THR N . 7196 1 113 . 1 1 64 64 HIS H H 1 6.80 0.02 . . . . . . 64 HIS H . 7196 1 114 . 1 1 65 65 GLN H H 1 8.33 0.02 . . . . . . 65 GLN H . 7196 1 115 . 1 1 65 65 GLN N N 15 121.90 0.07 . . . . . . 65 GLN N . 7196 1 116 . 1 1 66 66 GLU H H 1 8.69 0.02 . . . . . . 66 GLU H . 7196 1 117 . 1 1 66 66 GLU N N 15 127.20 0.07 . . . . . . 66 GLU N . 7196 1 118 . 1 1 67 67 ASP H H 1 8.40 0.02 . . . . . . 67 ASP H . 7196 1 119 . 1 1 67 67 ASP N N 15 115.90 0.07 . . . . . . 67 ASP N . 7196 1 120 . 1 1 68 68 TYR H H 1 7.17 0.02 . . . . . . 68 TYR H . 7196 1 121 . 1 1 68 68 TYR N N 15 121.10 0.07 . . . . . . 68 TYR N . 7196 1 122 . 1 1 69 69 GLN H H 1 7.57 0.02 . . . . . . 69 GLN H . 7196 1 123 . 1 1 69 69 GLN N N 15 126.00 0.07 . . . . . . 69 GLN N . 7196 1 124 . 1 1 70 70 ALA H H 1 8.29 0.02 . . . . . . 70 ALA H . 7196 1 125 . 1 1 70 70 ALA N N 15 126.25 0.07 . . . . . . 70 ALA N . 7196 1 126 . 1 1 71 71 GLN H H 1 8.50 0.02 . . . . . . 71 GLN H . 7196 1 127 . 1 1 71 71 GLN N N 15 123.40 0.07 . . . . . . 71 GLN N . 7196 1 128 . 1 1 72 72 GLY H H 1 8.87 0.02 . . . . . . 72 GLY H . 7196 1 129 . 1 1 72 72 GLY N N 15 113.20 0.07 . . . . . . 72 GLY N . 7196 1 130 . 1 1 73 73 ALA H H 1 7.95 0.02 . . . . . . 73 ALA H . 7196 1 131 . 1 1 73 73 ALA N N 15 122.90 0.07 . . . . . . 73 ALA N . 7196 1 132 . 1 1 74 74 VAL H H 1 8.72 0.02 . . . . . . 74 VAL H . 7196 1 133 . 1 1 74 74 VAL N N 15 122.95 0.07 . . . . . . 74 VAL N . 7196 1 134 . 1 1 75 75 VAL H H 1 8.40 0.02 . . . . . . 75 VAL H . 7196 1 135 . 1 1 75 75 VAL N N 15 127.50 0.07 . . . . . . 75 VAL N . 7196 1 136 . 1 1 76 76 VAL H H 1 8.77 0.02 . . . . . . 76 VAL H . 7196 1 137 . 1 1 76 76 VAL N N 15 120.00 0.07 . . . . . . 76 VAL N . 7196 1 138 . 1 1 77 77 HIS H H 1 8.72 0.02 . . . . . . 77 HIS H . 7196 1 139 . 1 1 77 77 HIS N N 15 113.70 0.07 . . . . . . 77 HIS N . 7196 1 140 . 1 1 78 78 ASP H H 1 7.33 0.02 . . . . . . 78 ASP H . 7196 1 141 . 1 1 78 78 ASP N N 15 114.65 0.07 . . . . . . 78 ASP N . 7196 1 142 . 1 1 79 79 VAL H H 1 8.31 0.02 . . . . . . 79 VAL H . 7196 1 143 . 1 1 79 79 VAL N N 15 118.90 0.07 . . . . . . 79 VAL N . 7196 1 144 . 1 1 80 80 ALA H H 1 8.37 0.02 . . . . . . 80 ALA H . 7196 1 145 . 1 1 80 80 ALA N N 15 123.05 0.07 . . . . . . 80 ALA N . 7196 1 146 . 1 1 81 81 ALA H H 1 8.24 0.02 . . . . . . 81 ALA H . 7196 1 147 . 1 1 81 81 ALA N N 15 120.20 0.07 . . . . . . 81 ALA N . 7196 1 148 . 1 1 82 82 VAL H H 1 7.70 0.02 . . . . . . 82 VAL H . 7196 1 149 . 1 1 82 82 VAL N N 15 119.70 0.07 . . . . . . 82 VAL N . 7196 1 150 . 1 1 83 83 PHE H H 1 7.88 0.02 . . . . . . 83 PHE H . 7196 1 151 . 1 1 83 83 PHE N N 15 117.65 0.07 . . . . . . 83 PHE N . 7196 1 152 . 1 1 84 84 ALA H H 1 8.66 0.02 . . . . . . 84 ALA H . 7196 1 153 . 1 1 84 84 ALA N N 15 122.40 0.07 . . . . . . 84 ALA N . 7196 1 154 . 1 1 85 85 TYR H H 1 7.84 0.02 . . . . . . 85 TYR H . 7196 1 155 . 1 1 85 85 TYR N N 15 120.00 0.07 . . . . . . 85 TYR N . 7196 1 156 . 1 1 86 86 ALA H H 1 8.87 0.02 . . . . . . 86 ALA H . 7196 1 157 . 1 1 86 86 ALA N N 15 122.60 0.07 . . . . . . 86 ALA N . 7196 1 158 . 1 1 87 87 LYS H H 1 8.21 0.02 . . . . . . 87 LYS H . 7196 1 159 . 1 1 87 87 LYS N N 15 117.80 0.07 . . . . . . 87 LYS N . 7196 1 160 . 1 1 88 88 GLN H H 1 7.25 0.02 . . . . . . 88 GLN H . 7196 1 161 . 1 1 88 88 GLN N N 15 114.40 0.07 . . . . . . 88 GLN N . 7196 1 162 . 1 1 89 89 HIS H H 1 7.53 0.02 . . . . . . 89 HIS H . 7196 1 163 . 1 1 89 89 HIS N N 15 117.45 0.07 . . . . . . 89 HIS N . 7196 1 164 . 1 1 91 91 ASP H H 1 8.85 0.02 . . . . . . 91 ASP H . 7196 1 165 . 1 1 91 91 ASP N N 15 116.60 0.07 . . . . . . 91 ASP N . 7196 1 166 . 1 1 92 92 GLN H H 1 7.84 0.02 . . . . . . 92 GLN H . 7196 1 167 . 1 1 92 92 GLN N N 15 119.00 0.07 . . . . . . 92 GLN N . 7196 1 168 . 1 1 93 93 GLU H H 1 8.30 0.02 . . . . . . 93 GLU H . 7196 1 169 . 1 1 93 93 GLU N N 15 121.77 0.07 . . . . . . 93 GLU N . 7196 1 170 . 1 1 94 94 LEU H H 1 8.46 0.02 . . . . . . 94 LEU H . 7196 1 171 . 1 1 94 94 LEU N N 15 122.70 0.07 . . . . . . 94 LEU N . 7196 1 172 . 1 1 95 95 VAL H H 1 9.45 0.02 . . . . . . 95 VAL H . 7196 1 173 . 1 1 95 95 VAL N N 15 126.50 0.07 . . . . . . 95 VAL N . 7196 1 174 . 1 1 96 96 ILE H H 1 9.70 0.02 . . . . . . 96 ILE H . 7196 1 175 . 1 1 96 96 ILE N N 15 127.85 0.07 . . . . . . 96 ILE N . 7196 1 176 . 1 1 97 97 ALA H H 1 9.16 0.02 . . . . . . 97 ALA H . 7196 1 177 . 1 1 97 97 ALA N N 15 128.40 0.07 . . . . . . 97 ALA N . 7196 1 178 . 1 1 98 98 GLY H H 1 5.98 0.02 . . . . . . 98 GLY H . 7196 1 179 . 1 1 98 98 GLY N N 15 102.45 0.07 . . . . . . 98 GLY N . 7196 1 180 . 1 1 99 99 GLY H H 1 7.82 0.02 . . . . . . 99 GLY H . 7196 1 181 . 1 1 99 99 GLY N N 15 107.90 0.07 . . . . . . 99 GLY N . 7196 1 182 . 1 1 100 100 ALA H H 1 9.04 0.02 . . . . . . 100 ALA H . 7196 1 183 . 1 1 100 100 ALA N N 15 123.95 0.07 . . . . . . 100 ALA N . 7196 1 184 . 1 1 101 101 GLN H H 1 8.87 0.02 . . . . . . 101 GLN H . 7196 1 185 . 1 1 101 101 GLN N N 15 115.16 0.07 . . . . . . 101 GLN N . 7196 1 186 . 1 1 102 102 ILE H H 1 7.24 0.02 . . . . . . 102 ILE H . 7196 1 187 . 1 1 102 102 ILE N N 15 121.40 0.07 . . . . . . 102 ILE N . 7196 1 188 . 1 1 103 103 PHE H H 1 7.72 0.02 . . . . . . 103 PHE H . 7196 1 189 . 1 1 103 103 PHE N N 15 117.80 0.07 . . . . . . 103 PHE N . 7196 1 190 . 1 1 104 104 THR H H 1 8.30 0.02 . . . . . . 104 THR H . 7196 1 191 . 1 1 104 104 THR N N 15 114.10 0.07 . . . . . . 104 THR N . 7196 1 192 . 1 1 105 105 ALA H H 1 7.26 0.02 . . . . . . 105 ALA H . 7196 1 193 . 1 1 105 105 ALA N N 15 123.50 0.07 . . . . . . 105 ALA N . 7196 1 194 . 1 1 106 106 PHE H H 1 7.44 0.02 . . . . . . 106 PHE H . 7196 1 195 . 1 1 106 106 PHE N N 15 112.30 0.07 . . . . . . 106 PHE N . 7196 1 196 . 1 1 107 107 LYS H H 1 7.55 0.02 . . . . . . 107 LYS H . 7196 1 197 . 1 1 107 107 LYS N N 15 120.35 0.07 . . . . . . 107 LYS N . 7196 1 198 . 1 1 108 108 ASP H H 1 8.63 0.02 . . . . . . 108 ASP H . 7196 1 199 . 1 1 108 108 ASP N N 15 117.95 0.07 . . . . . . 108 ASP N . 7196 1 200 . 1 1 109 109 ASP H H 1 7.99 0.02 . . . . . . 109 ASP H . 7196 1 201 . 1 1 109 109 ASP N N 15 118.00 0.07 . . . . . . 109 ASP N . 7196 1 202 . 1 1 110 110 VAL H H 1 7.01 0.02 . . . . . . 110 VAL H . 7196 1 203 . 1 1 110 110 VAL N N 15 117.15 0.07 . . . . . . 110 VAL N . 7196 1 204 . 1 1 111 111 ASP H H 1 8.53 0.02 . . . . . . 111 ASP H . 7196 1 205 . 1 1 111 111 ASP N N 15 121.45 0.07 . . . . . . 111 ASP N . 7196 1 206 . 1 1 112 112 THR H H 1 7.70 0.02 . . . . . . 112 THR H . 7196 1 207 . 1 1 112 112 THR N N 15 117.30 0.07 . . . . . . 112 THR N . 7196 1 208 . 1 1 113 113 LEU H H 1 9.61 0.02 . . . . . . 113 LEU H . 7196 1 209 . 1 1 113 113 LEU N N 15 125.15 0.07 . . . . . . 113 LEU N . 7196 1 210 . 1 1 114 114 LEU H H 1 9.40 0.02 . . . . . . 114 LEU H . 7196 1 211 . 1 1 114 114 LEU N N 15 125.75 0.07 . . . . . . 114 LEU N . 7196 1 212 . 1 1 115 115 VAL H H 1 7.94 0.02 . . . . . . 115 VAL H . 7196 1 213 . 1 1 115 115 VAL N N 15 121.60 0.07 . . . . . . 115 VAL N . 7196 1 214 . 1 1 116 116 THR H H 1 8.49 0.02 . . . . . . 116 THR H . 7196 1 215 . 1 1 116 116 THR N N 15 124.85 0.07 . . . . . . 116 THR N . 7196 1 216 . 1 1 117 117 ARG H H 1 9.17 0.02 . . . . . . 117 ARG H . 7196 1 217 . 1 1 117 117 ARG N N 15 127.00 0.07 . . . . . . 117 ARG N . 7196 1 218 . 1 1 118 118 LEU H H 1 9.10 0.02 . . . . . . 118 LEU H . 7196 1 219 . 1 1 118 118 LEU N N 15 129.60 0.07 . . . . . . 118 LEU N . 7196 1 220 . 1 1 119 119 ALA H H 1 8.37 0.02 . . . . . . 119 ALA H . 7196 1 221 . 1 1 119 119 ALA N N 15 120.60 0.07 . . . . . . 119 ALA N . 7196 1 222 . 1 1 120 120 GLY H H 1 8.12 0.02 . . . . . . 120 GLY H . 7196 1 223 . 1 1 120 120 GLY N N 15 103.25 0.07 . . . . . . 120 GLY N . 7196 1 224 . 1 1 121 121 SER H H 1 7.65 0.02 . . . . . . 121 SER H . 7196 1 225 . 1 1 121 121 SER N N 15 111.70 0.07 . . . . . . 121 SER N . 7196 1 226 . 1 1 122 122 PHE H H 1 9.68 0.02 . . . . . . 122 PHE H . 7196 1 227 . 1 1 122 122 PHE N N 15 126.25 0.07 . . . . . . 122 PHE N . 7196 1 228 . 1 1 123 123 GLU H H 1 8.29 0.02 . . . . . . 123 GLU H . 7196 1 229 . 1 1 123 123 GLU N N 15 119.30 0.07 . . . . . . 123 GLU N . 7196 1 230 . 1 1 124 124 GLY H H 1 8.12 0.02 . . . . . . 124 GLY H . 7196 1 231 . 1 1 124 124 GLY N N 15 107.75 0.07 . . . . . . 124 GLY N . 7196 1 232 . 1 1 125 125 ASP H H 1 8.46 0.02 . . . . . . 125 ASP H . 7196 1 233 . 1 1 125 125 ASP N N 15 115.50 0.07 . . . . . . 125 ASP N . 7196 1 234 . 1 1 126 126 THR H H 1 7.71 0.02 . . . . . . 126 THR H . 7196 1 235 . 1 1 126 126 THR N N 15 116.75 0.07 . . . . . . 126 THR N . 7196 1 236 . 1 1 127 127 LYS H H 1 8.79 0.02 . . . . . . 127 LYS H . 7196 1 237 . 1 1 127 127 LYS N N 15 128.00 0.07 . . . . . . 127 LYS N . 7196 1 238 . 1 1 128 128 MET H H 1 8.79 0.02 . . . . . . 128 MET H . 7196 1 239 . 1 1 128 128 MET N N 15 119.20 0.07 . . . . . . 128 MET N . 7196 1 240 . 1 1 129 129 ILE H H 1 7.14 0.02 . . . . . . 129 ILE H . 7196 1 241 . 1 1 129 129 ILE N N 15 117.35 0.07 . . . . . . 129 ILE N . 7196 1 242 . 1 1 131 131 LEU H H 1 7.46 0.02 . . . . . . 131 LEU H . 7196 1 243 . 1 1 131 131 LEU N N 15 121.95 0.07 . . . . . . 131 LEU N . 7196 1 244 . 1 1 132 132 ASN H H 1 8.83 0.02 . . . . . . 132 ASN H . 7196 1 245 . 1 1 132 132 ASN N N 15 118.90 0.07 . . . . . . 132 ASN N . 7196 1 246 . 1 1 133 133 TRP H H 1 7.77 0.02 . . . . . . 133 TRP H . 7196 1 247 . 1 1 133 133 TRP N N 15 123.60 0.07 . . . . . . 133 TRP N . 7196 1 248 . 1 1 134 134 ASP H H 1 8.27 0.02 . . . . . . 134 ASP H . 7196 1 249 . 1 1 134 134 ASP N N 15 115.15 0.07 . . . . . . 134 ASP N . 7196 1 250 . 1 1 135 135 ASP H H 1 8.02 0.02 . . . . . . 135 ASP H . 7196 1 251 . 1 1 135 135 ASP N N 15 117.45 0.07 . . . . . . 135 ASP N . 7196 1 252 . 1 1 136 136 PHE H H 1 8.30 0.02 . . . . . . 136 PHE H . 7196 1 253 . 1 1 136 136 PHE N N 15 118.40 0.07 . . . . . . 136 PHE N . 7196 1 254 . 1 1 137 137 THR H H 1 9.37 0.02 . . . . . . 137 THR H . 7196 1 255 . 1 1 137 137 THR N N 15 114.95 0.07 . . . . . . 137 THR N . 7196 1 256 . 1 1 138 138 LYS H H 1 8.53 0.02 . . . . . . 138 LYS H . 7196 1 257 . 1 1 138 138 LYS N N 15 131.10 0.07 . . . . . . 138 LYS N . 7196 1 258 . 1 1 139 139 VAL H H 1 9.09 0.02 . . . . . . 139 VAL H . 7196 1 259 . 1 1 139 139 VAL N N 15 125.60 0.07 . . . . . . 139 VAL N . 7196 1 260 . 1 1 140 140 SER H H 1 7.44 0.02 . . . . . . 140 SER H . 7196 1 261 . 1 1 140 140 SER N N 15 112.55 0.07 . . . . . . 140 SER N . 7196 1 262 . 1 1 141 141 SER H H 1 8.06 0.02 . . . . . . 141 SER H . 7196 1 263 . 1 1 141 141 SER N N 15 114.85 0.07 . . . . . . 141 SER N . 7196 1 264 . 1 1 142 142 ARG H H 1 8.52 0.02 . . . . . . 142 ARG H . 7196 1 265 . 1 1 142 142 ARG N N 15 125.45 0.07 . . . . . . 142 ARG N . 7196 1 266 . 1 1 143 143 THR H H 1 9.06 0.02 . . . . . . 143 THR H . 7196 1 267 . 1 1 143 143 THR N N 15 124.10 0.07 . . . . . . 143 THR N . 7196 1 268 . 1 1 144 144 VAL H H 1 9.05 0.02 . . . . . . 144 VAL H . 7196 1 269 . 1 1 144 144 VAL N N 15 129.95 0.07 . . . . . . 144 VAL N . 7196 1 270 . 1 1 145 145 GLU H H 1 8.48 0.02 . . . . . . 145 GLU H . 7196 1 271 . 1 1 145 145 GLU N N 15 126.55 0.07 . . . . . . 145 GLU N . 7196 1 272 . 1 1 146 146 ASP H H 1 8.17 0.02 . . . . . . 146 ASP H . 7196 1 273 . 1 1 146 146 ASP N N 15 126.15 0.07 . . . . . . 146 ASP N . 7196 1 274 . 1 1 147 147 THR H H 1 7.90 0.02 . . . . . . 147 THR H . 7196 1 275 . 1 1 147 147 THR N N 15 117.75 0.07 . . . . . . 147 THR N . 7196 1 276 . 1 1 148 148 ASN H H 1 9.79 0.02 . . . . . . 148 ASN H . 7196 1 277 . 1 1 148 148 ASN N N 15 122.10 0.07 . . . . . . 148 ASN N . 7196 1 278 . 1 1 150 150 ALA H H 1 7.70 0.02 . . . . . . 150 ALA H . 7196 1 279 . 1 1 150 150 ALA N N 15 118.95 0.07 . . . . . . 150 ALA N . 7196 1 280 . 1 1 151 151 LEU H H 1 8.16 0.02 . . . . . . 151 LEU H . 7196 1 281 . 1 1 151 151 LEU N N 15 112.05 0.07 . . . . . . 151 LEU N . 7196 1 282 . 1 1 152 152 THR H H 1 7.43 0.02 . . . . . . 152 THR H . 7196 1 283 . 1 1 152 152 THR N N 15 124.90 0.07 . . . . . . 152 THR N . 7196 1 284 . 1 1 153 153 HIS H H 1 8.55 0.02 . . . . . . 153 HIS H . 7196 1 285 . 1 1 153 153 HIS N N 15 119.95 0.07 . . . . . . 153 HIS N . 7196 1 286 . 1 1 154 154 THR H H 1 8.58 0.02 . . . . . . 154 THR H . 7196 1 287 . 1 1 154 154 THR N N 15 116.80 0.07 . . . . . . 154 THR N . 7196 1 288 . 1 1 155 155 TYR H H 1 9.13 0.02 . . . . . . 155 TYR H . 7196 1 289 . 1 1 155 155 TYR N N 15 125.60 0.07 . . . . . . 155 TYR N . 7196 1 290 . 1 1 156 156 GLU H H 1 9.56 0.02 . . . . . . 156 GLU H . 7196 1 291 . 1 1 156 156 GLU N N 15 123.45 0.07 . . . . . . 156 GLU N . 7196 1 292 . 1 1 157 157 VAL H H 1 7.97 0.02 . . . . . . 157 VAL H . 7196 1 293 . 1 1 157 157 VAL N N 15 122.80 0.07 . . . . . . 157 VAL N . 7196 1 294 . 1 1 158 158 TRP H H 1 9.86 0.02 . . . . . . 158 TRP H . 7196 1 295 . 1 1 158 158 TRP N N 15 127.30 0.07 . . . . . . 158 TRP N . 7196 1 296 . 1 1 159 159 GLN H H 1 9.49 0.02 . . . . . . 159 GLN H . 7196 1 297 . 1 1 159 159 GLN N N 15 120.25 0.07 . . . . . . 159 GLN N . 7196 1 298 . 1 1 160 160 LYS H H 1 8.79 0.02 . . . . . . 160 LYS H . 7196 1 299 . 1 1 160 160 LYS N N 15 126.90 0.07 . . . . . . 160 LYS N . 7196 1 300 . 1 1 161 161 LYS H H 1 8.51 0.02 . . . . . . 161 LYS H . 7196 1 301 . 1 1 161 161 LYS N N 15 126.60 0.07 . . . . . . 161 LYS N . 7196 1 302 . 1 1 162 162 ALA H H 1 7.86 0.02 . . . . . . 162 ALA H . 7196 1 303 . 1 1 162 162 ALA N N 15 130.70 0.07 . . . . . . 162 ALA N . 7196 1 stop_ save_