data_5740 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5740 _Entry.Title ; Backbone 1H, 13C and 15N Chemical shift assignments for the ternary DHFR:FOLATE:NADP+ complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-14 _Entry.Accession_date 2003-03-14 _Entry.Last_release_date 2003-10-08 _Entry.Original_release_date 2003-10-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Michael Osborne . J . 5740 2 Rani Venkitakrishnan . P . 5740 3 H Dyson . Jane . 5740 4 Peter Wright . E . 5740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 139 5740 '13C chemical shifts' 428 5740 '15N chemical shifts' 139 5740 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 . . 2003-10-08 2003-03-14 original author . 5740 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5741 'DHFR:FOLATE:DHNADPH complex' 5740 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5740 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22864623 _Citation.DOI . _Citation.PubMed_ID 14500880 _Citation.Full_citation . _Citation.Title ; Diagnostic Chemical Shift Markers for Loop Conformation and Substrate and Cofactor Binding in Dihydrofolate Reductase Complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 10 _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 2230 _Citation.Page_last 2238 _Citation.Year 2003 _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 Michael Osborne . J. . 5740 1 2 Rani Venkitakrishnan . P. . 5740 1 3 H. Dyson . Jane . 5740 1 4 Peter Wright . E. . 5740 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical shift' 5740 1 'Met20 loop conformation' 5740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DHFR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DHFR _Assembly.Entry_ID 5740 _Assembly.ID 1 _Assembly.Name 'Dihydrofolate reductase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 1.5.1.3 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5740 1 stop_ 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 DHFR 1 $DHFR . . . native . . . . . 5740 1 2 FOL 2 $FOL . . . native . . . . . 5740 1 3 NADP 3 $NAP . . . native . . . . . 5740 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Dihydrofolate reductase' system 5740 1 DHFR abbreviation 5740 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID reductase 5740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 5740 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dihydrofolate reducatse' _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 ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLDKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 11492 . Dihydrofolate_Reductase_from_E._coli . . . . . 100.00 158 98.74 99.37 1.64e-110 . . . . 5740 1 2 no BMRB 25019 . DHFR . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 3 no BMRB 4554 . DHFR . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 4 no BMRB 5741 . DHFR . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 5 no PDB 1DDR . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Urea" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 6 no PDB 1DDS . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 7 no PDB 1DHI . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.00 159 99.37 99.37 4.43e-113 . . . . 5740 1 8 no PDB 1DHJ . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.00 159 98.74 98.74 5.91e-112 . . . . 5740 1 9 no PDB 1DRA . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 99.37 100.00 3.34e-113 . . . . 5740 1 10 no PDB 1DRB . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 99.37 99.37 2.07e-112 . . . . 5740 1 11 no PDB 1DRE . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 12 no PDB 1DRH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 13 no PDB 1DYH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 14 no PDB 1DYI . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 15 no PDB 1DYJ . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 16 no PDB 1JOL . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 17 no PDB 1JOM . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 18 no PDB 1RA1 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 19 no PDB 1RA2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 20 no PDB 1RA3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 21 no PDB 1RA8 . "Dihydrofolate Reductase Complexed With Folate And 2- Monophosphoadenosine 5'-diphosphoribose" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 22 no PDB 1RA9 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 23 no PDB 1RB2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 24 no PDB 1RB3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 25 no PDB 1RC4 . "Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized " . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 26 no PDB 1RD7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 27 no PDB 1RE7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 28 no PDB 1RF7 . "Structure Of Dihydrofolate Reductase Complexed With Dihydrofolate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 29 no PDB 1RG7 . "Dihydrofolate Reductase Complexed With Methotrexate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 30 no PDB 1RH3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 31 no PDB 1RX1 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (reduced Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 32 no PDB 1RX2 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 33 no PDB 1RX3 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 34 no PDB 1RX4 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And 2'-monophosphoadenosine 5'- Diphosphorib" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 35 no PDB 1RX5 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 36 no PDB 1RX6 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosph" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 37 no PDB 1RX7 . "Structure Of Dihydrofolate Reductase Complexed With Folate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 38 no PDB 1RX8 . "Dihydrofolate Reductase Complexed With Folate And 2'- Monophosphoadenosine 5'-Diphosphoribose" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 39 no PDB 1RX9 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 40 no PDB 1TDR . "Expression, Characterization, And Crystallographic Analysis Of Telluromethionyl Dihydrofolate Reductase" . . . . . 100.00 159 99.37 100.00 2.40e-113 . . . . 5740 1 41 no PDB 2ANO . "Crystal Structure Of E.coli Dihydrofolate Reductase In Complex With Nadph And The Inhibitor Ms-sh08-17" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 42 no PDB 2ANQ . "Crystal Structure Of E.coli Dhfr In Complex With Nadph And The Inhibitor Compound 10a." . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 43 no PDB 2DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.00 159 99.37 100.00 8.17e-113 . . . . 5740 1 44 no PDB 2INQ . "Neutron Crystal Structure Of Escherichia Coli Dihydrofolate Reductase Bound To The Anti-Cancer Drug, Methotrexate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 45 no PDB 3DAU . "Crystal Structure Of The Ternary Mtx Nadph Complex Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 46 no PDB 3DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 47 no PDB 3K74 . "Disruption Of Protein Dynamics By An Allosteric Effector Antibody" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 48 no PDB 3KFY . "Dynamic Switching And Partial Occupancies Of A Small Molecule Inhibitor Complex Of Dhfr" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 49 no PDB 3OCH . "Chemically Self-Assembled Antibody Nanorings (Csans): Design And Characterization Of An Anti-Cd3 Igm Biomimetic" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 50 no PDB 3QL0 . "Crystal Structure Of N23pp/s148a Mutant Of E. Coli Dihydrofolate Reductase" . . . . . 100.63 160 97.50 98.75 1.96e-109 . . . . 5740 1 51 no PDB 3QL3 . "Re-refined Coordinates For Pdb Entry 1rx2" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 52 no PDB 3QYL . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 53 no PDB 3QYO . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 54 no PDB 3R33 . "Evidence For Dynamic Motion In Proteins As A Mechanism For Ligand Dissociation" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 55 no PDB 4DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 159 99.37 100.00 2.40e-113 . . . . 5740 1 56 no PDB 4EIG . "Ca1698 Camel Antibody Fragment In Complex With Dhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 57 no PDB 4EIZ . "Structure Of Nb113 Bound To Apodhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 58 no PDB 4EJ1 . "Binding Of Nb113 Camelid Antibody Fragment With The Binary Dhfr:folate Complex" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 59 no PDB 4FHB . "Enhancing Dhfr Catalysis By Binding Of An Allosteric Regulator Nanobody (nb179)" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 60 no PDB 4I13 . "Nanobody Ca1697 Binding To The Dhfr.folate Binary Complex" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 61 no PDB 4I1N . "R104a-ca1697 Nanobody Binding To The Binary Dhfr.folate Complex" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 62 no PDB 4KJJ . "Cryogenic Wt Dhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 63 no PDB 4KJK . "Room Temperature Wt Dhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 64 no PDB 4KJL . "Room Temperature N23pps148a Dhfr" . . . . . 100.63 160 97.50 98.75 1.96e-109 . . . . 5740 1 65 no PDB 4NX6 . "Single Room Temperature Model Of Dhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 66 no PDB 4NX7 . "Single Cryogenic Temperature Model Of Dhfr" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 67 no PDB 4P3Q . "Room-temperature Wt Dhfr, Time-averaged Ensemble" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 68 no PDB 4P3R . "Cryogenic Wt Dhfr, Time-averaged Ensemble" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 69 no PDB 4P66 . "Electrostatics Of Active Site Microenvironments Of E. Coli Dhfr" . . . . . 100.00 159 97.48 98.11 5.40e-110 . . . . 5740 1 70 no PDB 4P68 . "Electrostatics Of Active Site Microenvironments For E. Coli Dhfr" . . . . . 100.00 159 97.48 98.11 3.93e-110 . . . . 5740 1 71 no PDB 4PSS . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 72 no PDB 4PST . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 277 K" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 73 no PDB 4PSY . "100k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 74 no PDB 4PTH . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 75 no PDB 4PTJ . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 277k" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 76 no PDB 4QLE . "Crystal Structure Of I14a Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 98.74 99.37 1.56e-112 . . . . 5740 1 77 no PDB 4QLF . "Crystal Structure Of I14g Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 98.74 99.37 5.07e-112 . . . . 5740 1 78 no PDB 4QLG . "Crystal Structure Of I14v Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.00 159 98.74 100.00 4.84e-113 . . . . 5740 1 79 no PDB 4RGC . "277k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.00 159 98.74 99.37 1.02e-111 . . . . 5740 1 80 no PDB 5DFR . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 81 no PDB 6DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 82 no PDB 7DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.00 159 100.00 100.00 8.98e-114 . . . . 5740 1 83 no DBJ BAA05974 . "fusion protein, composed of HCV p21 (NS2), E.coli dihydroforate reductase, substrate polypeptide for HCV serine proteinase and " . . . . . 99.37 847 99.37 100.00 5.38e-105 . . . . 5740 1 84 no DBJ BAB33474 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 159 98.74 99.37 9.77e-112 . . . . 5740 1 85 no DBJ BAB96616 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 86 no DBJ BAG75573 . "dihydrofolate reductase [Escherichia coli SE11]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 87 no DBJ BAI23410 . "dihydrofolate reductase [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 88 no EMBL CAA28755 . "unnamed protein product [Escherichia coli]" . . . . . 100.00 159 98.11 99.37 1.95e-111 . . . . 5740 1 89 no EMBL CAP74618 . "Dihydrofolate reductase [Escherichia coli LF82]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 90 no EMBL CAQ30568 . "dihydrofolate reductase [Escherichia coli BL21(DE3)]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 91 no EMBL CAQ87642 . "dihydrofolate reductase [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 92 no EMBL CAQ96940 . "dihydrofolate reductase [Escherichia coli IAI1]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 93 no GB AAA87976 . "dihydrofolate reductase [Escherichia coli]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 94 no GB AAC73159 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 95 no GB AAG54351 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 159 98.74 99.37 9.77e-112 . . . . 5740 1 96 no GB AAN41711 . "dihydrofolate reductase type I [Shigella flexneri 2a str. 301]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 97 no GB AAN78554 . "Dihydrofolate reductase [Escherichia coli CFT073]" . . . . . 100.00 204 99.37 100.00 3.90e-113 . . . . 5740 1 98 no REF NP_285743 . "dihydrofolate reductase [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 159 98.74 99.37 9.77e-112 . . . . 5740 1 99 no REF NP_308078 . "dihydrofolate reductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 159 98.74 99.37 9.77e-112 . . . . 5740 1 100 no REF NP_414590 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 101 no REF NP_706004 . "dihydrofolate reductase [Shigella flexneri 2a str. 301]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 102 no REF NP_752010 . "dihydrofolate reductase [Escherichia coli CFT073]" . . . . . 100.00 204 99.37 100.00 3.90e-113 . . . . 5740 1 103 no SP P0ABQ4 . "RecName: Full=Dihydrofolate reductase [Escherichia coli K-12]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 104 no SP P0ABQ5 . "RecName: Full=Dihydrofolate reductase [Escherichia coli CFT073]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 105 no SP P0ABQ6 . "RecName: Full=Dihydrofolate reductase [Shigella flexneri]" . . . . . 100.00 159 99.37 100.00 2.77e-113 . . . . 5740 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dihydrofolate reducatse' common 5740 1 DHFR abbreviation 5740 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 . MET . 5740 1 2 . ILE . 5740 1 3 . SER . 5740 1 4 . LEU . 5740 1 5 . ILE . 5740 1 6 . ALA . 5740 1 7 . ALA . 5740 1 8 . LEU . 5740 1 9 . ALA . 5740 1 10 . VAL . 5740 1 11 . ASP . 5740 1 12 . ARG . 5740 1 13 . VAL . 5740 1 14 . ILE . 5740 1 15 . GLY . 5740 1 16 . MET . 5740 1 17 . GLU . 5740 1 18 . ASN . 5740 1 19 . ALA . 5740 1 20 . MET . 5740 1 21 . PRO . 5740 1 22 . TRP . 5740 1 23 . ASN . 5740 1 24 . LEU . 5740 1 25 . PRO . 5740 1 26 . ALA . 5740 1 27 . ASP . 5740 1 28 . LEU . 5740 1 29 . ALA . 5740 1 30 . TRP . 5740 1 31 . PHE . 5740 1 32 . LYS . 5740 1 33 . ARG . 5740 1 34 . ASN . 5740 1 35 . THR . 5740 1 36 . LEU . 5740 1 37 . ASP . 5740 1 38 . LYS . 5740 1 39 . PRO . 5740 1 40 . VAL . 5740 1 41 . ILE . 5740 1 42 . MET . 5740 1 43 . GLY . 5740 1 44 . ARG . 5740 1 45 . HIS . 5740 1 46 . THR . 5740 1 47 . TRP . 5740 1 48 . GLU . 5740 1 49 . SER . 5740 1 50 . ILE . 5740 1 51 . GLY . 5740 1 52 . ARG . 5740 1 53 . PRO . 5740 1 54 . LEU . 5740 1 55 . PRO . 5740 1 56 . GLY . 5740 1 57 . ARG . 5740 1 58 . LYS . 5740 1 59 . ASN . 5740 1 60 . ILE . 5740 1 61 . ILE . 5740 1 62 . LEU . 5740 1 63 . SER . 5740 1 64 . SER . 5740 1 65 . GLN . 5740 1 66 . PRO . 5740 1 67 . GLY . 5740 1 68 . THR . 5740 1 69 . ASP . 5740 1 70 . ASP . 5740 1 71 . ARG . 5740 1 72 . VAL . 5740 1 73 . THR . 5740 1 74 . TRP . 5740 1 75 . VAL . 5740 1 76 . LYS . 5740 1 77 . SER . 5740 1 78 . VAL . 5740 1 79 . ASP . 5740 1 80 . GLU . 5740 1 81 . ALA . 5740 1 82 . ILE . 5740 1 83 . ALA . 5740 1 84 . ALA . 5740 1 85 . CYS . 5740 1 86 . GLY . 5740 1 87 . ASP . 5740 1 88 . VAL . 5740 1 89 . PRO . 5740 1 90 . GLU . 5740 1 91 . ILE . 5740 1 92 . MET . 5740 1 93 . VAL . 5740 1 94 . ILE . 5740 1 95 . GLY . 5740 1 96 . GLY . 5740 1 97 . GLY . 5740 1 98 . ARG . 5740 1 99 . VAL . 5740 1 100 . TYR . 5740 1 101 . GLU . 5740 1 102 . GLN . 5740 1 103 . PHE . 5740 1 104 . LEU . 5740 1 105 . PRO . 5740 1 106 . LYS . 5740 1 107 . ALA . 5740 1 108 . GLN . 5740 1 109 . LYS . 5740 1 110 . LEU . 5740 1 111 . TYR . 5740 1 112 . LEU . 5740 1 113 . THR . 5740 1 114 . HIS . 5740 1 115 . ILE . 5740 1 116 . ASP . 5740 1 117 . ALA . 5740 1 118 . GLU . 5740 1 119 . VAL . 5740 1 120 . GLU . 5740 1 121 . GLY . 5740 1 122 . ASP . 5740 1 123 . THR . 5740 1 124 . HIS . 5740 1 125 . PHE . 5740 1 126 . PRO . 5740 1 127 . ASP . 5740 1 128 . TYR . 5740 1 129 . GLU . 5740 1 130 . PRO . 5740 1 131 . ASP . 5740 1 132 . ASP . 5740 1 133 . TRP . 5740 1 134 . GLU . 5740 1 135 . SER . 5740 1 136 . VAL . 5740 1 137 . PHE . 5740 1 138 . SER . 5740 1 139 . GLU . 5740 1 140 . PHE . 5740 1 141 . HIS . 5740 1 142 . ASP . 5740 1 143 . ALA . 5740 1 144 . ASP . 5740 1 145 . ALA . 5740 1 146 . GLN . 5740 1 147 . ASN . 5740 1 148 . SER . 5740 1 149 . HIS . 5740 1 150 . SER . 5740 1 151 . TYR . 5740 1 152 . CYS . 5740 1 153 . PHE . 5740 1 154 . GLU . 5740 1 155 . ILE . 5740 1 156 . LEU . 5740 1 157 . GLU . 5740 1 158 . ARG . 5740 1 159 . ARG . 5740 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5740 1 . ILE 2 2 5740 1 . SER 3 3 5740 1 . LEU 4 4 5740 1 . ILE 5 5 5740 1 . ALA 6 6 5740 1 . ALA 7 7 5740 1 . LEU 8 8 5740 1 . ALA 9 9 5740 1 . VAL 10 10 5740 1 . ASP 11 11 5740 1 . ARG 12 12 5740 1 . VAL 13 13 5740 1 . ILE 14 14 5740 1 . GLY 15 15 5740 1 . MET 16 16 5740 1 . GLU 17 17 5740 1 . ASN 18 18 5740 1 . ALA 19 19 5740 1 . MET 20 20 5740 1 . PRO 21 21 5740 1 . TRP 22 22 5740 1 . ASN 23 23 5740 1 . LEU 24 24 5740 1 . PRO 25 25 5740 1 . ALA 26 26 5740 1 . ASP 27 27 5740 1 . LEU 28 28 5740 1 . ALA 29 29 5740 1 . TRP 30 30 5740 1 . PHE 31 31 5740 1 . LYS 32 32 5740 1 . ARG 33 33 5740 1 . ASN 34 34 5740 1 . THR 35 35 5740 1 . LEU 36 36 5740 1 . ASP 37 37 5740 1 . LYS 38 38 5740 1 . PRO 39 39 5740 1 . VAL 40 40 5740 1 . ILE 41 41 5740 1 . MET 42 42 5740 1 . GLY 43 43 5740 1 . ARG 44 44 5740 1 . HIS 45 45 5740 1 . THR 46 46 5740 1 . TRP 47 47 5740 1 . GLU 48 48 5740 1 . SER 49 49 5740 1 . ILE 50 50 5740 1 . GLY 51 51 5740 1 . ARG 52 52 5740 1 . PRO 53 53 5740 1 . LEU 54 54 5740 1 . PRO 55 55 5740 1 . GLY 56 56 5740 1 . ARG 57 57 5740 1 . LYS 58 58 5740 1 . ASN 59 59 5740 1 . ILE 60 60 5740 1 . ILE 61 61 5740 1 . LEU 62 62 5740 1 . SER 63 63 5740 1 . SER 64 64 5740 1 . GLN 65 65 5740 1 . PRO 66 66 5740 1 . GLY 67 67 5740 1 . THR 68 68 5740 1 . ASP 69 69 5740 1 . ASP 70 70 5740 1 . ARG 71 71 5740 1 . VAL 72 72 5740 1 . THR 73 73 5740 1 . TRP 74 74 5740 1 . VAL 75 75 5740 1 . LYS 76 76 5740 1 . SER 77 77 5740 1 . VAL 78 78 5740 1 . ASP 79 79 5740 1 . GLU 80 80 5740 1 . ALA 81 81 5740 1 . ILE 82 82 5740 1 . ALA 83 83 5740 1 . ALA 84 84 5740 1 . CYS 85 85 5740 1 . GLY 86 86 5740 1 . ASP 87 87 5740 1 . VAL 88 88 5740 1 . PRO 89 89 5740 1 . GLU 90 90 5740 1 . ILE 91 91 5740 1 . MET 92 92 5740 1 . VAL 93 93 5740 1 . ILE 94 94 5740 1 . GLY 95 95 5740 1 . GLY 96 96 5740 1 . GLY 97 97 5740 1 . ARG 98 98 5740 1 . VAL 99 99 5740 1 . TYR 100 100 5740 1 . GLU 101 101 5740 1 . GLN 102 102 5740 1 . PHE 103 103 5740 1 . LEU 104 104 5740 1 . PRO 105 105 5740 1 . LYS 106 106 5740 1 . ALA 107 107 5740 1 . GLN 108 108 5740 1 . LYS 109 109 5740 1 . LEU 110 110 5740 1 . TYR 111 111 5740 1 . LEU 112 112 5740 1 . THR 113 113 5740 1 . HIS 114 114 5740 1 . ILE 115 115 5740 1 . ASP 116 116 5740 1 . ALA 117 117 5740 1 . GLU 118 118 5740 1 . VAL 119 119 5740 1 . GLU 120 120 5740 1 . GLY 121 121 5740 1 . ASP 122 122 5740 1 . THR 123 123 5740 1 . HIS 124 124 5740 1 . PHE 125 125 5740 1 . PRO 126 126 5740 1 . ASP 127 127 5740 1 . TYR 128 128 5740 1 . GLU 129 129 5740 1 . PRO 130 130 5740 1 . ASP 131 131 5740 1 . ASP 132 132 5740 1 . TRP 133 133 5740 1 . GLU 134 134 5740 1 . SER 135 135 5740 1 . VAL 136 136 5740 1 . PHE 137 137 5740 1 . SER 138 138 5740 1 . GLU 139 139 5740 1 . PHE 140 140 5740 1 . HIS 141 141 5740 1 . ASP 142 142 5740 1 . ALA 143 143 5740 1 . ASP 144 144 5740 1 . ALA 145 145 5740 1 . GLN 146 146 5740 1 . ASN 147 147 5740 1 . SER 148 148 5740 1 . HIS 149 149 5740 1 . SER 150 150 5740 1 . TYR 151 151 5740 1 . CYS 152 152 5740 1 . PHE 153 153 5740 1 . GLU 154 154 5740 1 . ILE 155 155 5740 1 . LEU 156 156 5740 1 . GLU 157 157 5740 1 . ARG 158 158 5740 1 . ARG 159 159 5740 1 stop_ save_ save_FOL _Entity.Sf_category entity _Entity.Sf_framecode FOL _Entity.Entry_ID 5740 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FOL _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 FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _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 . FOL . 5740 2 stop_ save_ save_NAP _Entity.Sf_category entity _Entity.Sf_framecode NAP _Entity.Entry_ID 5740 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name NAP _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 NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . NAP . 5740 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 5740 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . pET-22b+ . . . . . . 5740 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 5740 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5740 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 5740 _Chem_comp.ID FOL _Chem_comp.Provenance . _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FOL _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 FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _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 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _Chem_comp.Processing_site RCSB _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 Thu Jun 16 10:19:21 2011 ; _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 O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 5740 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 5740 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 5740 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5740 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 5740 FOL InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 InChI InChI 1.03 5740 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 5740 FOL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5740 FOL '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5740 FOL 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 . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 5740 FOL C2 . C2 . . C . . N 0 . . . . yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 5740 FOL NA2 . NA2 . . N . . N 0 . . . . no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 5740 FOL N3 . N3 . . N . . N 0 . . . . yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 5740 FOL C4 . C4 . . C . . N 0 . . . . yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 5740 FOL O4 . O4 . . O . . N 0 . . . . no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 5740 FOL C4A . C4A . . C . . N 0 . . . . yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 5740 FOL N5 . N5 . . N . . N 0 . . . . yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 5740 FOL C6 . C6 . . C . . N 0 . . . . yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 5740 FOL C7 . C7 . . C . . N 0 . . . . yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 5740 FOL N8 . N8 . . N . . N 0 . . . . yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 5740 FOL C8A . C8A . . C . . N 0 . . . . yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 5740 FOL C9 . C9 . . C . . N 0 . . . . no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 5740 FOL N10 . N10 . . N . . N 0 . . . . no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 5740 FOL C11 . C11 . . C . . N 0 . . . . yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 5740 FOL C12 . C12 . . C . . N 0 . . . . yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 5740 FOL C13 . C13 . . C . . N 0 . . . . yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 5740 FOL C14 . C14 . . C . . N 0 . . . . yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 5740 FOL C15 . C15 . . C . . N 0 . . . . yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 5740 FOL C16 . C16 . . C . . N 0 . . . . yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 5740 FOL C . C . . C . . N 0 . . . . no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 5740 FOL O . O . . O . . N 0 . . . . no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 5740 FOL N . N . . N . . N 0 . . . . no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 5740 FOL CA . CA . . C . . S 0 . . . . no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 5740 FOL CB . CB . . C . . N 0 . . . . no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 5740 FOL CG . CG . . C . . N 0 . . . . no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 5740 FOL CD . CD . . C . . N 0 . . . . no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 5740 FOL OE1 . OE1 . . O . . N 0 . . . . no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 5740 FOL OE2 . OE2 . . O . . N 0 . . . . no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 5740 FOL CT . CT . . C . . N 0 . . . . no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 5740 FOL O1 . O1 . . O . . N 0 . . . . no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 5740 FOL O2 . O2 . . O . . N 0 . . . . no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 5740 FOL HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 5740 FOL HN21 . HN21 . . H . . N 0 . . . . no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 5740 FOL HN22 . HN22 . . H . . N 0 . . . . no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 5740 FOL H7 . H7 . . H . . N 0 . . . . no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 5740 FOL H91 . H91 . . H . . N 0 . . . . no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 5740 FOL H92 . H92 . . H . . N 0 . . . . no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 5740 FOL HN0 . HN0 . . H . . N 0 . . . . no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 5740 FOL H12 . H12 . . H . . N 0 . . . . no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 5740 FOL H13 . H13 . . H . . N 0 . . . . no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 5740 FOL H15 . H15 . . H . . N 0 . . . . no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 5740 FOL H16 . H16 . . H . . N 0 . . . . no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 5740 FOL HN . HN . . H . . N 0 . . . . no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 5740 FOL HA . HA . . H . . N 0 . . . . no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 5740 FOL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 5740 FOL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 5740 FOL HG1 . HG1 . . H . . N 0 . . . . no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 5740 FOL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 5740 FOL HOE2 . HOE2 . . H . . N 0 . . . . no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 5740 FOL HO2 . HO2 . . H . . N 0 . . . . no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 5740 FOL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 5740 FOL 2 . SING N1 C8A yes N 2 . 5740 FOL 3 . SING N1 HN1 no N 3 . 5740 FOL 4 . SING C2 NA2 no N 4 . 5740 FOL 5 . DOUB C2 N3 yes N 5 . 5740 FOL 6 . SING NA2 HN21 no N 6 . 5740 FOL 7 . SING NA2 HN22 no N 7 . 5740 FOL 8 . SING N3 C4 yes N 8 . 5740 FOL 9 . DOUB C4 O4 no N 9 . 5740 FOL 10 . SING C4 C4A yes N 10 . 5740 FOL 11 . SING C4A N5 yes N 11 . 5740 FOL 12 . DOUB C4A C8A yes N 12 . 5740 FOL 13 . DOUB N5 C6 yes N 13 . 5740 FOL 14 . SING C6 C7 yes N 14 . 5740 FOL 15 . SING C6 C9 no N 15 . 5740 FOL 16 . DOUB C7 N8 yes N 16 . 5740 FOL 17 . SING C7 H7 no N 17 . 5740 FOL 18 . SING N8 C8A yes N 18 . 5740 FOL 19 . SING C9 N10 no N 19 . 5740 FOL 20 . SING C9 H91 no N 20 . 5740 FOL 21 . SING C9 H92 no N 21 . 5740 FOL 22 . SING N10 C14 no N 22 . 5740 FOL 23 . SING N10 HN0 no N 23 . 5740 FOL 24 . DOUB C11 C12 yes N 24 . 5740 FOL 25 . SING C11 C16 yes N 25 . 5740 FOL 26 . SING C11 C no N 26 . 5740 FOL 27 . SING C12 C13 yes N 27 . 5740 FOL 28 . SING C12 H12 no N 28 . 5740 FOL 29 . DOUB C13 C14 yes N 29 . 5740 FOL 30 . SING C13 H13 no N 30 . 5740 FOL 31 . SING C14 C15 yes N 31 . 5740 FOL 32 . DOUB C15 C16 yes N 32 . 5740 FOL 33 . SING C15 H15 no N 33 . 5740 FOL 34 . SING C16 H16 no N 34 . 5740 FOL 35 . DOUB C O no N 35 . 5740 FOL 36 . SING C N no N 36 . 5740 FOL 37 . SING N CA no N 37 . 5740 FOL 38 . SING N HN no N 38 . 5740 FOL 39 . SING CA CB no N 39 . 5740 FOL 40 . SING CA CT no N 40 . 5740 FOL 41 . SING CA HA no N 41 . 5740 FOL 42 . SING CB CG no N 42 . 5740 FOL 43 . SING CB HB1 no N 43 . 5740 FOL 44 . SING CB HB2 no N 44 . 5740 FOL 45 . SING CG CD no N 45 . 5740 FOL 46 . SING CG HG1 no N 46 . 5740 FOL 47 . SING CG HG2 no N 47 . 5740 FOL 48 . DOUB CD OE1 no N 48 . 5740 FOL 49 . SING CD OE2 no N 49 . 5740 FOL 50 . SING OE2 HOE2 no N 50 . 5740 FOL 51 . DOUB CT O1 no N 51 . 5740 FOL 52 . SING CT O2 no N 52 . 5740 FOL 53 . SING O2 HO2 no N 53 . 5740 FOL stop_ save_ save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 5740 _Chem_comp.ID NAP _Chem_comp.Provenance . _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAP _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 NAP _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 '2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _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 1D4O _Chem_comp.Processing_site RCSB _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 Thu Jun 16 10:21:56 2011 ; _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 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 5740 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 5740 NAP c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5740 NAP c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 5740 NAP InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 5740 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 5740 NAP 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,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5740 NAP 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 PA . PA . . P . . R 0 . . . . no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 5740 NAP O1A . O1A . . O . . N 0 . . . . no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 5740 NAP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 5740 NAP O5B . O5B . . O . . N 0 . . . . no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 5740 NAP C5B . C5B . . C . . N 0 . . . . no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 5740 NAP C4B . C4B . . C . . R 0 . . . . no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 5740 NAP O4B . O4B . . O . . N 0 . . . . no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 5740 NAP C3B . C3B . . C . . R 0 . . . . no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 5740 NAP O3B . O3B . . O . . N 0 . . . . no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 5740 NAP C2B . C2B . . C . . R 0 . . . . no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 5740 NAP O2B . O2B . . O . . N 0 . . . . no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 5740 NAP C1B . C1B . . C . . R 0 . . . . no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 5740 NAP N9A . N9A . . N . . N 0 . . . . yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 5740 NAP C8A . C8A . . C . . N 0 . . . . yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 5740 NAP N7A . N7A . . N . . N 0 . . . . yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 5740 NAP C5A . C5A . . C . . N 0 . . . . yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 5740 NAP C6A . C6A . . C . . N 0 . . . . yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 5740 NAP N6A . N6A . . N . . N 0 . . . . no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 5740 NAP N1A . N1A . . N . . N 0 . . . . yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 5740 NAP C2A . C2A . . C . . N 0 . . . . yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 5740 NAP N3A . N3A . . N . . N 0 . . . . yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 5740 NAP C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 5740 NAP O3 . O3 . . O . . N 0 . . . . no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 5740 NAP PN . PN . . P . . N 0 . . . . no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 5740 NAP O1N . O1N . . O . . N 0 . . . . no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 5740 NAP O2N . O2N . . O . . N -1 . . . . no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 5740 NAP O5D . O5D . . O . . N 0 . . . . no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 5740 NAP C5D . C5D . . C . . N 0 . . . . no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 5740 NAP C4D . C4D . . C . . R 0 . . . . no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 5740 NAP O4D . O4D . . O . . N 0 . . . . no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 5740 NAP C3D . C3D . . C . . S 0 . . . . no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 5740 NAP O3D . O3D . . O . . N 0 . . . . no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 5740 NAP C2D . C2D . . C . . R 0 . . . . no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 5740 NAP O2D . O2D . . O . . N 0 . . . . no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 5740 NAP C1D . C1D . . C . . R 0 . . . . no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 5740 NAP N1N . N1N . . N . . N 1 . . . . yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 5740 NAP C2N . C2N . . C . . N 0 . . . . yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 5740 NAP C3N . C3N . . C . . N 0 . . . . yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 5740 NAP C7N . C7N . . C . . N 0 . . . . no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 5740 NAP O7N . O7N . . O . . N 0 . . . . no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 5740 NAP N7N . N7N . . N . . N 0 . . . . no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 5740 NAP C4N . C4N . . C . . N 0 . . . . yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 5740 NAP C5N . C5N . . C . . N 0 . . . . yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 5740 NAP C6N . C6N . . C . . N 0 . . . . yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 5740 NAP P2B . P2B . . P . . N 0 . . . . no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 5740 NAP O1X . O1X . . O . . N 0 . . . . no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 5740 NAP O2X . O2X . . O . . N 0 . . . . no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 5740 NAP O3X . O3X . . O . . N 0 . . . . no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 5740 NAP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 5740 NAP H51A . H51A . . H . . N 0 . . . . no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 5740 NAP H52A . H52A . . H . . N 0 . . . . no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 5740 NAP H4B . H4B . . H . . N 0 . . . . no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 5740 NAP H3B . H3B . . H . . N 0 . . . . no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 5740 NAP HO3A . HO3A . . H . . N 0 . . . . no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 5740 NAP H2B . H2B . . H . . N 0 . . . . no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 5740 NAP H1B . H1B . . H . . N 0 . . . . no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 5740 NAP H8A . H8A . . H . . N 0 . . . . no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 5740 NAP H61A . H61A . . H . . N 0 . . . . no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 5740 NAP H62A . H62A . . H . . N 0 . . . . no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 5740 NAP H2A . H2A . . H . . N 0 . . . . no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 5740 NAP H51N . H51N . . H . . N 0 . . . . no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 5740 NAP H52N . H52N . . H . . N 0 . . . . no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 5740 NAP H4D . H4D . . H . . N 0 . . . . no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 5740 NAP H3D . H3D . . H . . N 0 . . . . no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 5740 NAP HO3N . HO3N . . H . . N 0 . . . . no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 5740 NAP H2D . H2D . . H . . N 0 . . . . no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 5740 NAP HO2N . HO2N . . H . . N 0 . . . . no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 5740 NAP H1D . H1D . . H . . N 0 . . . . no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 5740 NAP H2N . H2N . . H . . N 0 . . . . no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 5740 NAP H71N . H71N . . H . . N 0 . . . . no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 5740 NAP H72N . H72N . . H . . N 0 . . . . no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 5740 NAP H4N . H4N . . H . . N 0 . . . . no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 5740 NAP H5N . H5N . . H . . N 0 . . . . no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 5740 NAP H6N . H6N . . H . . N 0 . . . . no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 5740 NAP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 5740 NAP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 5740 NAP 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 PA O1A no N 1 . 5740 NAP 2 . SING PA O2A no N 2 . 5740 NAP 3 . SING PA O5B no N 3 . 5740 NAP 4 . SING PA O3 no N 4 . 5740 NAP 5 . SING O2A HOA2 no N 5 . 5740 NAP 6 . SING O5B C5B no N 6 . 5740 NAP 7 . SING C5B C4B no N 7 . 5740 NAP 8 . SING C5B H51A no N 8 . 5740 NAP 9 . SING C5B H52A no N 9 . 5740 NAP 10 . SING C4B O4B no N 10 . 5740 NAP 11 . SING C4B C3B no N 11 . 5740 NAP 12 . SING C4B H4B no N 12 . 5740 NAP 13 . SING O4B C1B no N 13 . 5740 NAP 14 . SING C3B O3B no N 14 . 5740 NAP 15 . SING C3B C2B no N 15 . 5740 NAP 16 . SING C3B H3B no N 16 . 5740 NAP 17 . SING O3B HO3A no N 17 . 5740 NAP 18 . SING C2B O2B no N 18 . 5740 NAP 19 . SING C2B C1B no N 19 . 5740 NAP 20 . SING C2B H2B no N 20 . 5740 NAP 21 . SING O2B P2B no N 21 . 5740 NAP 22 . SING C1B N9A no N 22 . 5740 NAP 23 . SING C1B H1B no N 23 . 5740 NAP 24 . SING N9A C8A yes N 24 . 5740 NAP 25 . SING N9A C4A yes N 25 . 5740 NAP 26 . DOUB C8A N7A yes N 26 . 5740 NAP 27 . SING C8A H8A no N 27 . 5740 NAP 28 . SING N7A C5A yes N 28 . 5740 NAP 29 . SING C5A C6A yes N 29 . 5740 NAP 30 . DOUB C5A C4A yes N 30 . 5740 NAP 31 . SING C6A N6A no N 31 . 5740 NAP 32 . DOUB C6A N1A yes N 32 . 5740 NAP 33 . SING N6A H61A no N 33 . 5740 NAP 34 . SING N6A H62A no N 34 . 5740 NAP 35 . SING N1A C2A yes N 35 . 5740 NAP 36 . DOUB C2A N3A yes N 36 . 5740 NAP 37 . SING C2A H2A no N 37 . 5740 NAP 38 . SING N3A C4A yes N 38 . 5740 NAP 39 . SING O3 PN no N 39 . 5740 NAP 40 . DOUB PN O1N no N 40 . 5740 NAP 41 . SING PN O2N no N 41 . 5740 NAP 42 . SING PN O5D no N 42 . 5740 NAP 43 . SING O5D C5D no N 43 . 5740 NAP 44 . SING C5D C4D no N 44 . 5740 NAP 45 . SING C5D H51N no N 45 . 5740 NAP 46 . SING C5D H52N no N 46 . 5740 NAP 47 . SING C4D O4D no N 47 . 5740 NAP 48 . SING C4D C3D no N 48 . 5740 NAP 49 . SING C4D H4D no N 49 . 5740 NAP 50 . SING O4D C1D no N 50 . 5740 NAP 51 . SING C3D O3D no N 51 . 5740 NAP 52 . SING C3D C2D no N 52 . 5740 NAP 53 . SING C3D H3D no N 53 . 5740 NAP 54 . SING O3D HO3N no N 54 . 5740 NAP 55 . SING C2D O2D no N 55 . 5740 NAP 56 . SING C2D C1D no N 56 . 5740 NAP 57 . SING C2D H2D no N 57 . 5740 NAP 58 . SING O2D HO2N no N 58 . 5740 NAP 59 . SING C1D N1N no N 59 . 5740 NAP 60 . SING C1D H1D no N 60 . 5740 NAP 61 . SING N1N C2N yes N 61 . 5740 NAP 62 . DOUB N1N C6N yes N 62 . 5740 NAP 63 . DOUB C2N C3N yes N 63 . 5740 NAP 64 . SING C2N H2N no N 64 . 5740 NAP 65 . SING C3N C7N no N 65 . 5740 NAP 66 . SING C3N C4N yes N 66 . 5740 NAP 67 . DOUB C7N O7N no N 67 . 5740 NAP 68 . SING C7N N7N no N 68 . 5740 NAP 69 . SING N7N H71N no N 69 . 5740 NAP 70 . SING N7N H72N no N 70 . 5740 NAP 71 . DOUB C4N C5N yes N 71 . 5740 NAP 72 . SING C4N H4N no N 72 . 5740 NAP 73 . SING C5N C6N yes N 73 . 5740 NAP 74 . SING C5N H5N no N 74 . 5740 NAP 75 . SING C6N H6N no N 75 . 5740 NAP 76 . DOUB P2B O1X no N 76 . 5740 NAP 77 . SING P2B O2X no N 77 . 5740 NAP 78 . SING P2B O3X no N 78 . 5740 NAP 79 . SING O2X HOP2 no N 79 . 5740 NAP 80 . SING O3X HOP3 no N 80 . 5740 NAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5740 _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 reducatse' '[U-13C; U-15N]' . . 1 $DHFR . . 1.2 . . mM . . . . 5740 1 2 'FOLIC ACID' . . . 2 $FOL . . 20 . . mM . . . . 5740 1 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' . . . 3 $NAP . . 20 . . mM . . . . 5740 1 4 'potassium chloride' . . . . . . . 100 . . mM . . . . 5740 1 5 EDTA . . . . . . . 1 . . mM . . . . 5740 1 6 DTT . . . . . . . 1 . . mM . . . . 5740 1 7 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5740 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5740 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'All buffers purged with Argon gas.' 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* 6.8 0.2 na 5740 1 temperature 306.4 0.1 K 5740 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5740 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5740 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5740 _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 NMR_spectrometer_1 Bruker AMX . 600 . . . 5740 1 2 NMR_spectrometer_2 Bruker DRX . 500 . . . 5740 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 5740 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5740 1 2 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5740 1 3 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5740 1 4 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5740 1 5 C(CO)NH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5740 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5740 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5740 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5740 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5740 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5740 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name C(CO)NH-TOCSY _NMR_spec_expt.Type . _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5740 _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 5740 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5740 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5740 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5740 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $sample_1 . 5740 1 2 '1H-13C HSQC' 1 $sample_1 . 5740 1 3 HNCACB 1 $sample_1 . 5740 1 4 CBCA(CO)NH 1 $sample_1 . 5740 1 5 C(CO)NH-TOCSY 1 $sample_1 . 5740 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 1 1 MET CA C 13 55.38 0.25 . 1 . . . . . . . . 5740 1 2 . 1 1 1 1 MET CB C 13 33.05 0.25 . 1 . . . . . . . . 5740 1 3 . 1 1 1 1 MET CG C 13 30.18 0.25 . 1 . . . . . . . . 5740 1 4 . 1 1 2 2 ILE CA C 13 61.33 0.25 . 1 . . . . . . . . 5740 1 5 . 1 1 2 2 ILE CB C 13 39.17 0.25 . 1 . . . . . . . . 5740 1 6 . 1 1 2 2 ILE CD1 C 13 13.48 0.25 . 1 . . . . . . . . 5740 1 7 . 1 1 2 2 ILE CG1 C 13 28.91 0.25 . 2 . . . . . . . . 5740 1 8 . 1 1 2 2 ILE CG2 C 13 17.64 0.25 . 2 . . . . . . . . 5740 1 9 . 1 1 2 2 ILE H H 1 9.50 0.03 . 1 . . . . . . . . 5740 1 10 . 1 1 2 2 ILE N N 15 124.51 0.15 . 1 . . . . . . . . 5740 1 11 . 1 1 3 3 SER CA C 13 56.29 0.25 . 1 . . . . . . . . 5740 1 12 . 1 1 3 3 SER CB C 13 65.43 0.25 . 1 . . . . . . . . 5740 1 13 . 1 1 3 3 SER H H 1 9.46 0.03 . 1 . . . . . . . . 5740 1 14 . 1 1 3 3 SER N N 15 125.81 0.15 . 1 . . . . . . . . 5740 1 15 . 1 1 4 4 LEU CA C 13 53.72 0.25 . 1 . . . . . . . . 5740 1 16 . 1 1 4 4 LEU CB C 13 43.75 0.25 . 1 . . . . . . . . 5740 1 17 . 1 1 4 4 LEU CD1 C 13 26.00 0.25 . 2 . . . . . . . . 5740 1 18 . 1 1 4 4 LEU CD2 C 13 25.55 0.25 . 2 . . . . . . . . 5740 1 19 . 1 1 4 4 LEU CG C 13 29.39 0.25 . 1 . . . . . . . . 5740 1 20 . 1 1 4 4 LEU H H 1 8.62 0.03 . 1 . . . . . . . . 5740 1 21 . 1 1 4 4 LEU N N 15 121.60 0.15 . 1 . . . . . . . . 5740 1 22 . 1 1 5 5 ILE CA C 13 57.92 0.25 . 1 . . . . . . . . 5740 1 23 . 1 1 5 5 ILE CB C 13 43.27 0.25 . 1 . . . . . . . . 5740 1 24 . 1 1 5 5 ILE CD1 C 13 14.88 0.25 . 1 . . . . . . . . 5740 1 25 . 1 1 5 5 ILE CG2 C 13 16.11 0.25 . 2 . . . . . . . . 5740 1 26 . 1 1 5 5 ILE H H 1 8.65 0.03 . 1 . . . . . . . . 5740 1 27 . 1 1 5 5 ILE N N 15 119.99 0.15 . 1 . . . . . . . . 5740 1 28 . 1 1 6 6 ALA CA C 13 52.63 0.25 . 1 . . . . . . . . 5740 1 29 . 1 1 6 6 ALA CB C 13 25.74 0.25 . 1 . . . . . . . . 5740 1 30 . 1 1 6 6 ALA H H 1 8.70 0.03 . 1 . . . . . . . . 5740 1 31 . 1 1 6 6 ALA N N 15 126.21 0.15 . 1 . . . . . . . . 5740 1 32 . 1 1 7 7 ALA CA C 13 50.53 0.25 . 1 . . . . . . . . 5740 1 33 . 1 1 7 7 ALA CB C 13 20.93 0.25 . 1 . . . . . . . . 5740 1 34 . 1 1 7 7 ALA H H 1 9.30 0.03 . 1 . . . . . . . . 5740 1 35 . 1 1 7 7 ALA N N 15 124.72 0.15 . 1 . . . . . . . . 5740 1 36 . 1 1 8 8 LEU CA C 13 53.98 0.25 . 1 . . . . . . . . 5740 1 37 . 1 1 8 8 LEU CB C 13 45.41 0.25 . 1 . . . . . . . . 5740 1 38 . 1 1 8 8 LEU CD1 C 13 25.69 0.25 . 2 . . . . . . . . 5740 1 39 . 1 1 8 8 LEU CG C 13 28.91 0.25 . 1 . . . . . . . . 5740 1 40 . 1 1 8 8 LEU H H 1 9.21 0.03 . 1 . . . . . . . . 5740 1 41 . 1 1 8 8 LEU N N 15 123.20 0.15 . 1 . . . . . . . . 5740 1 42 . 1 1 9 9 ALA CA C 13 49.83 0.25 . 1 . . . . . . . . 5740 1 43 . 1 1 9 9 ALA CB C 13 19.37 0.25 . 1 . . . . . . . . 5740 1 44 . 1 1 9 9 ALA H H 1 8.56 0.03 . 1 . . . . . . . . 5740 1 45 . 1 1 9 9 ALA N N 15 125.57 0.15 . 1 . . . . . . . . 5740 1 46 . 1 1 10 10 VAL CA C 13 64.97 0.25 . 1 . . . . . . . . 5740 1 47 . 1 1 10 10 VAL CB C 13 31.55 0.25 . 1 . . . . . . . . 5740 1 48 . 1 1 10 10 VAL CG1 C 13 21.04 0.25 . 2 . . . . . . . . 5740 1 49 . 1 1 10 10 VAL CG2 C 13 22.89 0.25 . 2 . . . . . . . . 5740 1 50 . 1 1 10 10 VAL H H 1 7.65 0.03 . 1 . . . . . . . . 5740 1 51 . 1 1 10 10 VAL N N 15 117.91 0.15 . 1 . . . . . . . . 5740 1 52 . 1 1 11 11 ASP CA C 13 56.03 0.25 . 1 . . . . . . . . 5740 1 53 . 1 1 11 11 ASP CB C 13 38.94 0.25 . 1 . . . . . . . . 5740 1 54 . 1 1 11 11 ASP H H 1 9.12 0.03 . 1 . . . . . . . . 5740 1 55 . 1 1 11 11 ASP N N 15 122.54 0.15 . 1 . . . . . . . . 5740 1 56 . 1 1 12 12 ARG CA C 13 57.44 0.25 . 1 . . . . . . . . 5740 1 57 . 1 1 12 12 ARG CB C 13 27.49 0.25 . 1 . . . . . . . . 5740 1 58 . 1 1 12 12 ARG H H 1 8.55 0.03 . 1 . . . . . . . . 5740 1 59 . 1 1 12 12 ARG N N 15 107.12 0.15 . 1 . . . . . . . . 5740 1 60 . 1 1 13 13 VAL CA C 13 65.57 0.25 . 1 . . . . . . . . 5740 1 61 . 1 1 13 13 VAL CB C 13 32.92 0.25 . 1 . . . . . . . . 5740 1 62 . 1 1 13 13 VAL H H 1 7.19 0.03 . 1 . . . . . . . . 5740 1 63 . 1 1 13 13 VAL N N 15 120.44 0.15 . 1 . . . . . . . . 5740 1 64 . 1 1 14 14 ILE CA C 13 60.11 0.25 . 1 . . . . . . . . 5740 1 65 . 1 1 14 14 ILE CB C 13 41.79 0.25 . 1 . . . . . . . . 5740 1 66 . 1 1 15 15 GLY CA C 13 45.84 0.25 . 1 . . . . . . . . 5740 1 67 . 1 1 15 15 GLY H H 1 7.64 0.03 . 1 . . . . . . . . 5740 1 68 . 1 1 15 15 GLY N N 15 109.17 0.15 . 1 . . . . . . . . 5740 1 69 . 1 1 16 16 MET CA C 13 55.35 0.25 . 1 . . . . . . . . 5740 1 70 . 1 1 16 16 MET CB C 13 34.69 0.25 . 1 . . . . . . . . 5740 1 71 . 1 1 16 16 MET H H 1 8.61 0.03 . 1 . . . . . . . . 5740 1 72 . 1 1 16 16 MET N N 15 119.13 0.15 . 1 . . . . . . . . 5740 1 73 . 1 1 17 17 GLU CA C 13 57.93 0.25 . 1 . . . . . . . . 5740 1 74 . 1 1 17 17 GLU CB C 13 26.86 0.25 . 1 . . . . . . . . 5740 1 75 . 1 1 17 17 GLU CG C 13 36.62 0.25 . 1 . . . . . . . . 5740 1 76 . 1 1 18 18 ASN CA C 13 54.16 0.25 . 1 . . . . . . . . 5740 1 77 . 1 1 18 18 ASN CB C 13 38.59 0.25 . 1 . . . . . . . . 5740 1 78 . 1 1 18 18 ASN H H 1 9.46 0.03 . 1 . . . . . . . . 5740 1 79 . 1 1 18 18 ASN N N 15 114.42 0.15 . 1 . . . . . . . . 5740 1 80 . 1 1 19 19 ALA CA C 13 50.58 0.25 . 1 . . . . . . . . 5740 1 81 . 1 1 19 19 ALA CB C 13 21.51 0.25 . 1 . . . . . . . . 5740 1 82 . 1 1 19 19 ALA H H 1 7.79 0.03 . 1 . . . . . . . . 5740 1 83 . 1 1 19 19 ALA N N 15 120.89 0.15 . 1 . . . . . . . . 5740 1 84 . 1 1 20 20 MET CA C 13 52.18 0.25 . 1 . . . . . . . . 5740 1 85 . 1 1 20 20 MET CB C 13 32.17 0.25 . 1 . . . . . . . . 5740 1 86 . 1 1 20 20 MET H H 1 8.35 0.03 . 1 . . . . . . . . 5740 1 87 . 1 1 20 20 MET N N 15 119.54 0.15 . 1 . . . . . . . . 5740 1 88 . 1 1 21 21 PRO CA C 13 62.74 0.25 . 1 . . . . . . . . 5740 1 89 . 1 1 21 21 PRO CB C 13 29.21 0.25 . 1 . . . . . . . . 5740 1 90 . 1 1 22 22 TRP CA C 13 57.14 0.25 . 1 . . . . . . . . 5740 1 91 . 1 1 22 22 TRP CB C 13 28.25 0.25 . 1 . . . . . . . . 5740 1 92 . 1 1 22 22 TRP H H 1 7.35 0.03 . 1 . . . . . . . . 5740 1 93 . 1 1 22 22 TRP N N 15 115.82 0.15 . 1 . . . . . . . . 5740 1 94 . 1 1 23 23 ASN CA C 13 53.67 0.25 . 1 . . . . . . . . 5740 1 95 . 1 1 23 23 ASN CB C 13 40.33 0.25 . 1 . . . . . . . . 5740 1 96 . 1 1 23 23 ASN H H 1 9.00 0.03 . 1 . . . . . . . . 5740 1 97 . 1 1 23 23 ASN N N 15 117.15 0.15 . 1 . . . . . . . . 5740 1 98 . 1 1 24 24 LEU CA C 13 51.24 0.25 . 1 . . . . . . . . 5740 1 99 . 1 1 24 24 LEU CB C 13 44.52 0.25 . 1 . . . . . . . . 5740 1 100 . 1 1 24 24 LEU H H 1 9.60 0.03 . 1 . . . . . . . . 5740 1 101 . 1 1 24 24 LEU N N 15 125.26 0.15 . 1 . . . . . . . . 5740 1 102 . 1 1 25 25 PRO CA C 13 65.49 0.25 . 1 . . . . . . . . 5740 1 103 . 1 1 25 25 PRO CB C 13 31.43 0.25 . 1 . . . . . . . . 5740 1 104 . 1 1 25 25 PRO CD C 13 50.74 0.25 . 1 . . . . . . . . 5740 1 105 . 1 1 25 25 PRO CG C 13 27.62 0.25 . 1 . . . . . . . . 5740 1 106 . 1 1 26 26 ALA CA C 13 55.18 0.25 . 1 . . . . . . . . 5740 1 107 . 1 1 26 26 ALA CB C 13 19.16 0.25 . 1 . . . . . . . . 5740 1 108 . 1 1 26 26 ALA H H 1 9.33 0.03 . 1 . . . . . . . . 5740 1 109 . 1 1 26 26 ALA N N 15 120.06 0.15 . 1 . . . . . . . . 5740 1 110 . 1 1 27 27 ASP CA C 13 56.34 0.25 . 1 . . . . . . . . 5740 1 111 . 1 1 27 27 ASP CB C 13 43.65 0.25 . 1 . . . . . . . . 5740 1 112 . 1 1 27 27 ASP H H 1 7.54 0.03 . 1 . . . . . . . . 5740 1 113 . 1 1 27 27 ASP N N 15 118.16 0.15 . 1 . . . . . . . . 5740 1 114 . 1 1 28 28 LEU CA C 13 57.61 0.25 . 1 . . . . . . . . 5740 1 115 . 1 1 28 28 LEU CB C 13 40.71 0.25 . 1 . . . . . . . . 5740 1 116 . 1 1 28 28 LEU CD1 C 13 24.44 0.25 . 2 . . . . . . . . 5740 1 117 . 1 1 28 28 LEU CD2 C 13 21.87 0.25 . 2 . . . . . . . . 5740 1 118 . 1 1 28 28 LEU CG C 13 26.71 0.25 . 1 . . . . . . . . 5740 1 119 . 1 1 28 28 LEU H H 1 7.67 0.03 . 1 . . . . . . . . 5740 1 120 . 1 1 28 28 LEU N N 15 121.20 0.15 . 1 . . . . . . . . 5740 1 121 . 1 1 29 29 ALA CA C 13 55.08 0.25 . 1 . . . . . . . . 5740 1 122 . 1 1 29 29 ALA CB C 13 17.67 0.25 . 1 . . . . . . . . 5740 1 123 . 1 1 29 29 ALA H H 1 7.92 0.03 . 1 . . . . . . . . 5740 1 124 . 1 1 29 29 ALA N N 15 120.51 0.15 . 1 . . . . . . . . 5740 1 125 . 1 1 30 30 TRP CA C 13 60.12 0.25 . 1 . . . . . . . . 5740 1 126 . 1 1 30 30 TRP CB C 13 29.10 0.25 . 1 . . . . . . . . 5740 1 127 . 1 1 30 30 TRP H H 1 7.52 0.03 . 1 . . . . . . . . 5740 1 128 . 1 1 30 30 TRP N N 15 123.90 0.15 . 1 . . . . . . . . 5740 1 129 . 1 1 31 31 PHE CA C 13 61.26 0.25 . 1 . . . . . . . . 5740 1 130 . 1 1 31 31 PHE CB C 13 38.03 0.25 . 1 . . . . . . . . 5740 1 131 . 1 1 31 31 PHE H H 1 9.11 0.03 . 1 . . . . . . . . 5740 1 132 . 1 1 31 31 PHE N N 15 123.25 0.15 . 1 . . . . . . . . 5740 1 133 . 1 1 32 32 LYS CA C 13 60.33 0.25 . 1 . . . . . . . . 5740 1 134 . 1 1 32 32 LYS CB C 13 32.40 0.25 . 1 . . . . . . . . 5740 1 135 . 1 1 32 32 LYS CD C 13 29.74 0.25 . 1 . . . . . . . . 5740 1 136 . 1 1 32 32 LYS CE C 13 42.12 0.25 . 1 . . . . . . . . 5740 1 137 . 1 1 32 32 LYS CG C 13 24.87 0.25 . 1 . . . . . . . . 5740 1 138 . 1 1 32 32 LYS H H 1 8.75 0.03 . 1 . . . . . . . . 5740 1 139 . 1 1 32 32 LYS N N 15 124.03 0.15 . 1 . . . . . . . . 5740 1 140 . 1 1 33 33 ARG CA C 13 58.99 0.25 . 1 . . . . . . . . 5740 1 141 . 1 1 33 33 ARG CB C 13 29.70 0.25 . 1 . . . . . . . . 5740 1 142 . 1 1 33 33 ARG CD C 13 43.64 0.25 . 1 . . . . . . . . 5740 1 143 . 1 1 33 33 ARG CG C 13 26.32 0.25 . 1 . . . . . . . . 5740 1 144 . 1 1 33 33 ARG H H 1 8.16 0.03 . 1 . . . . . . . . 5740 1 145 . 1 1 33 33 ARG N N 15 116.92 0.15 . 1 . . . . . . . . 5740 1 146 . 1 1 34 34 ASN CA C 13 54.52 0.25 . 1 . . . . . . . . 5740 1 147 . 1 1 34 34 ASN CB C 13 39.10 0.25 . 1 . . . . . . . . 5740 1 148 . 1 1 34 34 ASN H H 1 7.16 0.03 . 1 . . . . . . . . 5740 1 149 . 1 1 34 34 ASN N N 15 111.31 0.15 . 1 . . . . . . . . 5740 1 150 . 1 1 35 35 THR CA C 13 61.97 0.25 . 1 . . . . . . . . 5740 1 151 . 1 1 35 35 THR CB C 13 70.32 0.25 . 1 . . . . . . . . 5740 1 152 . 1 1 35 35 THR CG2 C 13 20.44 0.25 . 1 . . . . . . . . 5740 1 153 . 1 1 35 35 THR H H 1 7.21 0.03 . 1 . . . . . . . . 5740 1 154 . 1 1 35 35 THR N N 15 107.18 0.15 . 1 . . . . . . . . 5740 1 155 . 1 1 36 36 LEU CA C 13 57.00 0.25 . 1 . . . . . . . . 5740 1 156 . 1 1 36 36 LEU CB C 13 42.21 0.25 . 1 . . . . . . . . 5740 1 157 . 1 1 36 36 LEU CD1 C 13 24.18 0.25 . 2 . . . . . . . . 5740 1 158 . 1 1 36 36 LEU CG C 13 26.22 0.25 . 1 . . . . . . . . 5740 1 159 . 1 1 36 36 LEU H H 1 7.57 0.03 . 1 . . . . . . . . 5740 1 160 . 1 1 36 36 LEU N N 15 121.69 0.15 . 1 . . . . . . . . 5740 1 161 . 1 1 37 37 ASP CA C 13 54.94 0.25 . 1 . . . . . . . . 5740 1 162 . 1 1 37 37 ASP CB C 13 37.42 0.25 . 1 . . . . . . . . 5740 1 163 . 1 1 37 37 ASP H H 1 7.95 0.03 . 1 . . . . . . . . 5740 1 164 . 1 1 37 37 ASP N N 15 113.10 0.15 . 1 . . . . . . . . 5740 1 165 . 1 1 38 38 LYS CA C 13 54.01 0.25 . 1 . . . . . . . . 5740 1 166 . 1 1 38 38 LYS CB C 13 33.90 0.25 . 1 . . . . . . . . 5740 1 167 . 1 1 38 38 LYS H H 1 7.97 0.03 . 1 . . . . . . . . 5740 1 168 . 1 1 38 38 LYS N N 15 119.47 0.15 . 1 . . . . . . . . 5740 1 169 . 1 1 39 39 PRO CA C 13 62.15 0.25 . 1 . . . . . . . . 5740 1 170 . 1 1 39 39 PRO CB C 13 32.09 0.25 . 1 . . . . . . . . 5740 1 171 . 1 1 39 39 PRO CD C 13 49.09 0.25 . 1 . . . . . . . . 5740 1 172 . 1 1 39 39 PRO CG C 13 28.56 0.25 . 1 . . . . . . . . 5740 1 173 . 1 1 40 40 VAL CA C 13 56.72 0.25 . 1 . . . . . . . . 5740 1 174 . 1 1 40 40 VAL CB C 13 33.99 0.25 . 1 . . . . . . . . 5740 1 175 . 1 1 40 40 VAL CG1 C 13 19.28 0.25 . 2 . . . . . . . . 5740 1 176 . 1 1 40 40 VAL CG2 C 13 21.85 0.25 . 2 . . . . . . . . 5740 1 177 . 1 1 40 40 VAL H H 1 8.79 0.03 . 1 . . . . . . . . 5740 1 178 . 1 1 40 40 VAL N N 15 113.01 0.15 . 1 . . . . . . . . 5740 1 179 . 1 1 41 41 ILE CA C 13 59.46 0.25 . 1 . . . . . . . . 5740 1 180 . 1 1 41 41 ILE CB C 13 40.36 0.25 . 1 . . . . . . . . 5740 1 181 . 1 1 41 41 ILE CD1 C 13 14.26 0.25 . 1 . . . . . . . . 5740 1 182 . 1 1 41 41 ILE CG1 C 13 26.52 0.25 . 2 . . . . . . . . 5740 1 183 . 1 1 41 41 ILE CG2 C 13 17.06 0.25 . 2 . . . . . . . . 5740 1 184 . 1 1 41 41 ILE H H 1 8.52 0.03 . 1 . . . . . . . . 5740 1 185 . 1 1 41 41 ILE N N 15 121.50 0.15 . 1 . . . . . . . . 5740 1 186 . 1 1 42 42 MET CA C 13 52.10 0.25 . 1 . . . . . . . . 5740 1 187 . 1 1 42 42 MET CB C 13 40.47 0.25 . 1 . . . . . . . . 5740 1 188 . 1 1 42 42 MET CG C 13 31.43 0.25 . 1 . . . . . . . . 5740 1 189 . 1 1 42 42 MET H H 1 9.13 0.03 . 1 . . . . . . . . 5740 1 190 . 1 1 42 42 MET N N 15 123.76 0.15 . 1 . . . . . . . . 5740 1 191 . 1 1 43 43 GLY CA C 13 44.26 0.25 . 1 . . . . . . . . 5740 1 192 . 1 1 43 43 GLY H H 1 9.26 0.03 . 1 . . . . . . . . 5740 1 193 . 1 1 43 43 GLY N N 15 105.51 0.15 . 1 . . . . . . . . 5740 1 194 . 1 1 44 44 ARG CA C 13 60.95 0.25 . 1 . . . . . . . . 5740 1 195 . 1 1 44 44 ARG CB C 13 30.20 0.25 . 1 . . . . . . . . 5740 1 196 . 1 1 44 44 ARG H H 1 7.72 0.03 . 1 . . . . . . . . 5740 1 197 . 1 1 44 44 ARG N N 15 119.11 0.15 . 1 . . . . . . . . 5740 1 198 . 1 1 45 45 HIS H H 1 7.50 0.03 . 1 . . . . . . . . 5740 1 199 . 1 1 45 45 HIS N N 15 112.46 0.15 . 1 . . . . . . . . 5740 1 200 . 1 1 48 48 GLU CA C 13 58.98 0.25 . 1 . . . . . . . . 5740 1 201 . 1 1 48 48 GLU CB C 13 28.79 0.25 . 1 . . . . . . . . 5740 1 202 . 1 1 48 48 GLU CG C 13 37.30 0.25 . 1 . . . . . . . . 5740 1 203 . 1 1 49 49 SER CA C 13 60.49 0.25 . 1 . . . . . . . . 5740 1 204 . 1 1 49 49 SER CB C 13 63.52 0.25 . 1 . . . . . . . . 5740 1 205 . 1 1 49 49 SER H H 1 7.84 0.03 . 1 . . . . . . . . 5740 1 206 . 1 1 49 49 SER N N 15 113.88 0.15 . 1 . . . . . . . . 5740 1 207 . 1 1 50 50 ILE CA C 13 64.96 0.25 . 1 . . . . . . . . 5740 1 208 . 1 1 50 50 ILE CB C 13 38.70 0.25 . 1 . . . . . . . . 5740 1 209 . 1 1 50 50 ILE CD1 C 13 13.73 0.25 . 1 . . . . . . . . 5740 1 210 . 1 1 50 50 ILE CG1 C 13 27.58 0.25 . 2 . . . . . . . . 5740 1 211 . 1 1 50 50 ILE CG2 C 13 17.01 0.25 . 2 . . . . . . . . 5740 1 212 . 1 1 50 50 ILE H H 1 7.71 0.03 . 1 . . . . . . . . 5740 1 213 . 1 1 50 50 ILE N N 15 122.64 0.15 . 1 . . . . . . . . 5740 1 214 . 1 1 51 51 GLY CA C 13 45.71 0.25 . 1 . . . . . . . . 5740 1 215 . 1 1 51 51 GLY H H 1 7.62 0.03 . 1 . . . . . . . . 5740 1 216 . 1 1 51 51 GLY N N 15 104.19 0.15 . 1 . . . . . . . . 5740 1 217 . 1 1 52 52 ARG CA C 13 53.16 0.25 . 1 . . . . . . . . 5740 1 218 . 1 1 52 52 ARG CB C 13 28.73 0.25 . 1 . . . . . . . . 5740 1 219 . 1 1 52 52 ARG H H 1 6.87 0.03 . 1 . . . . . . . . 5740 1 220 . 1 1 52 52 ARG N N 15 115.88 0.15 . 1 . . . . . . . . 5740 1 221 . 1 1 53 53 PRO CA C 13 61.57 0.25 . 1 . . . . . . . . 5740 1 222 . 1 1 53 53 PRO CB C 13 31.29 0.25 . 1 . . . . . . . . 5740 1 223 . 1 1 53 53 PRO CD C 13 49.38 0.25 . 1 . . . . . . . . 5740 1 224 . 1 1 53 53 PRO CG C 13 27.75 0.25 . 1 . . . . . . . . 5740 1 225 . 1 1 54 54 LEU CA C 13 51.96 0.25 . 1 . . . . . . . . 5740 1 226 . 1 1 54 54 LEU CB C 13 40.52 0.25 . 1 . . . . . . . . 5740 1 227 . 1 1 54 54 LEU H H 1 9.48 0.03 . 1 . . . . . . . . 5740 1 228 . 1 1 54 54 LEU N N 15 125.99 0.15 . 1 . . . . . . . . 5740 1 229 . 1 1 56 56 GLY CA C 13 46.64 0.25 . 1 . . . . . . . . 5740 1 230 . 1 1 57 57 ARG CA C 13 54.47 0.25 . 1 . . . . . . . . 5740 1 231 . 1 1 57 57 ARG CB C 13 35.96 0.25 . 1 . . . . . . . . 5740 1 232 . 1 1 57 57 ARG CD C 13 43.10 0.25 . 1 . . . . . . . . 5740 1 233 . 1 1 57 57 ARG CG C 13 27.79 0.25 . 1 . . . . . . . . 5740 1 234 . 1 1 57 57 ARG H H 1 7.32 0.03 . 1 . . . . . . . . 5740 1 235 . 1 1 57 57 ARG N N 15 118.00 0.15 . 1 . . . . . . . . 5740 1 236 . 1 1 58 58 LYS CA C 13 56.10 0.25 . 1 . . . . . . . . 5740 1 237 . 1 1 58 58 LYS CB C 13 32.40 0.25 . 1 . . . . . . . . 5740 1 238 . 1 1 58 58 LYS CD C 13 29.50 0.25 . 1 . . . . . . . . 5740 1 239 . 1 1 58 58 LYS CE C 13 41.95 0.25 . 1 . . . . . . . . 5740 1 240 . 1 1 58 58 LYS CG C 13 24.93 0.25 . 1 . . . . . . . . 5740 1 241 . 1 1 58 58 LYS H H 1 7.51 0.03 . 1 . . . . . . . . 5740 1 242 . 1 1 58 58 LYS N N 15 123.42 0.15 . 1 . . . . . . . . 5740 1 243 . 1 1 59 59 ASN CA C 13 53.44 0.25 . 1 . . . . . . . . 5740 1 244 . 1 1 59 59 ASN CB C 13 40.74 0.25 . 1 . . . . . . . . 5740 1 245 . 1 1 59 59 ASN H H 1 9.16 0.03 . 1 . . . . . . . . 5740 1 246 . 1 1 59 59 ASN N N 15 126.28 0.15 . 1 . . . . . . . . 5740 1 247 . 1 1 60 60 ILE CA C 13 60.05 0.25 . 1 . . . . . . . . 5740 1 248 . 1 1 60 60 ILE CB C 13 39.26 0.25 . 1 . . . . . . . . 5740 1 249 . 1 1 60 60 ILE CD1 C 13 15.80 0.25 . 1 . . . . . . . . 5740 1 250 . 1 1 60 60 ILE CG1 C 13 27.76 0.25 . 2 . . . . . . . . 5740 1 251 . 1 1 60 60 ILE CG2 C 13 18.66 0.25 . 2 . . . . . . . . 5740 1 252 . 1 1 60 60 ILE H H 1 8.81 0.03 . 1 . . . . . . . . 5740 1 253 . 1 1 60 60 ILE N N 15 126.32 0.15 . 1 . . . . . . . . 5740 1 254 . 1 1 61 61 ILE CA C 13 58.07 0.25 . 1 . . . . . . . . 5740 1 255 . 1 1 61 61 ILE CB C 13 37.35 0.25 . 1 . . . . . . . . 5740 1 256 . 1 1 61 61 ILE CD1 C 13 11.61 0.25 . 1 . . . . . . . . 5740 1 257 . 1 1 61 61 ILE CG1 C 13 27.66 0.25 . 2 . . . . . . . . 5740 1 258 . 1 1 61 61 ILE CG2 C 13 18.90 0.25 . 2 . . . . . . . . 5740 1 259 . 1 1 61 61 ILE H H 1 8.88 0.03 . 1 . . . . . . . . 5740 1 260 . 1 1 61 61 ILE N N 15 127.37 0.15 . 1 . . . . . . . . 5740 1 261 . 1 1 62 62 LEU CA C 13 53.59 0.25 . 1 . . . . . . . . 5740 1 262 . 1 1 62 62 LEU CB C 13 43.05 0.25 . 1 . . . . . . . . 5740 1 263 . 1 1 62 62 LEU CD1 C 13 26.16 0.25 . 2 . . . . . . . . 5740 1 264 . 1 1 62 62 LEU CD2 C 13 24.52 0.25 . 2 . . . . . . . . 5740 1 265 . 1 1 62 62 LEU CG C 13 26.10 0.25 . 1 . . . . . . . . 5740 1 266 . 1 1 62 62 LEU H H 1 8.41 0.03 . 1 . . . . . . . . 5740 1 267 . 1 1 62 62 LEU N N 15 125.70 0.15 . 1 . . . . . . . . 5740 1 268 . 1 1 63 63 SER CA C 13 58.78 0.25 . 1 . . . . . . . . 5740 1 269 . 1 1 63 63 SER CB C 13 64.67 0.25 . 1 . . . . . . . . 5740 1 270 . 1 1 63 63 SER H H 1 8.73 0.03 . 1 . . . . . . . . 5740 1 271 . 1 1 63 63 SER N N 15 115.44 0.15 . 1 . . . . . . . . 5740 1 272 . 1 1 64 64 SER CA C 13 60.55 0.25 . 1 . . . . . . . . 5740 1 273 . 1 1 64 64 SER CB C 13 63.96 0.25 . 1 . . . . . . . . 5740 1 274 . 1 1 64 64 SER H H 1 10.24 0.03 . 1 . . . . . . . . 5740 1 275 . 1 1 64 64 SER N N 15 122.59 0.15 . 1 . . . . . . . . 5740 1 276 . 1 1 65 65 GLN CA C 13 52.91 0.25 . 1 . . . . . . . . 5740 1 277 . 1 1 65 65 GLN CB C 13 29.50 0.25 . 1 . . . . . . . . 5740 1 278 . 1 1 65 65 GLN H H 1 8.70 0.03 . 1 . . . . . . . . 5740 1 279 . 1 1 65 65 GLN N N 15 122.76 0.15 . 1 . . . . . . . . 5740 1 280 . 1 1 66 66 PRO CA C 13 62.80 0.25 . 1 . . . . . . . . 5740 1 281 . 1 1 66 66 PRO CB C 13 31.86 0.25 . 1 . . . . . . . . 5740 1 282 . 1 1 66 66 PRO CD C 13 50.19 0.25 . 1 . . . . . . . . 5740 1 283 . 1 1 66 66 PRO CG C 13 27.29 0.25 . 1 . . . . . . . . 5740 1 284 . 1 1 67 67 GLY CA C 13 42.63 0.25 . 1 . . . . . . . . 5740 1 285 . 1 1 67 67 GLY H H 1 7.57 0.03 . 1 . . . . . . . . 5740 1 286 . 1 1 67 67 GLY N N 15 108.63 0.15 . 1 . . . . . . . . 5740 1 287 . 1 1 68 68 THR CA C 13 60.38 0.25 . 1 . . . . . . . . 5740 1 288 . 1 1 68 68 THR CB C 13 69.07 0.25 . 1 . . . . . . . . 5740 1 289 . 1 1 68 68 THR CG2 C 13 20.82 0.25 . 1 . . . . . . . . 5740 1 290 . 1 1 68 68 THR H H 1 6.13 0.03 . 1 . . . . . . . . 5740 1 291 . 1 1 68 68 THR N N 15 106.11 0.15 . 1 . . . . . . . . 5740 1 292 . 1 1 69 69 ASP CA C 13 55.09 0.25 . 1 . . . . . . . . 5740 1 293 . 1 1 69 69 ASP CB C 13 43.86 0.25 . 1 . . . . . . . . 5740 1 294 . 1 1 69 69 ASP H H 1 7.37 0.03 . 1 . . . . . . . . 5740 1 295 . 1 1 69 69 ASP N N 15 120.21 0.15 . 1 . . . . . . . . 5740 1 296 . 1 1 70 70 ASP CA C 13 55.04 0.25 . 1 . . . . . . . . 5740 1 297 . 1 1 70 70 ASP CB C 13 40.27 0.25 . 1 . . . . . . . . 5740 1 298 . 1 1 70 70 ASP H H 1 8.88 0.03 . 1 . . . . . . . . 5740 1 299 . 1 1 70 70 ASP N N 15 126.46 0.15 . 1 . . . . . . . . 5740 1 300 . 1 1 71 71 ARG CA C 13 57.32 0.25 . 1 . . . . . . . . 5740 1 301 . 1 1 71 71 ARG CB C 13 31.55 0.25 . 1 . . . . . . . . 5740 1 302 . 1 1 71 71 ARG CD C 13 43.60 0.25 . 1 . . . . . . . . 5740 1 303 . 1 1 71 71 ARG CG C 13 25.64 0.25 . 1 . . . . . . . . 5740 1 304 . 1 1 71 71 ARG H H 1 8.91 0.03 . 1 . . . . . . . . 5740 1 305 . 1 1 71 71 ARG N N 15 118.14 0.15 . 1 . . . . . . . . 5740 1 306 . 1 1 72 72 VAL CA C 13 58.23 0.25 . 1 . . . . . . . . 5740 1 307 . 1 1 72 72 VAL CB C 13 33.24 0.25 . 1 . . . . . . . . 5740 1 308 . 1 1 72 72 VAL CG1 C 13 22.44 0.25 . 2 . . . . . . . . 5740 1 309 . 1 1 72 72 VAL CG2 C 13 16.42 0.25 . 2 . . . . . . . . 5740 1 310 . 1 1 72 72 VAL H H 1 7.28 0.03 . 1 . . . . . . . . 5740 1 311 . 1 1 72 72 VAL N N 15 108.12 0.15 . 1 . . . . . . . . 5740 1 312 . 1 1 73 73 THR CA C 13 62.88 0.25 . 1 . . . . . . . . 5740 1 313 . 1 1 73 73 THR CB C 13 70.32 0.25 . 1 . . . . . . . . 5740 1 314 . 1 1 73 73 THR CG2 C 13 20.96 0.25 . 1 . . . . . . . . 5740 1 315 . 1 1 73 73 THR H H 1 7.97 0.03 . 1 . . . . . . . . 5740 1 316 . 1 1 73 73 THR N N 15 117.00 0.15 . 1 . . . . . . . . 5740 1 317 . 1 1 74 74 TRP CA C 13 56.04 0.25 . 1 . . . . . . . . 5740 1 318 . 1 1 74 74 TRP CB C 13 28.99 0.25 . 1 . . . . . . . . 5740 1 319 . 1 1 74 74 TRP H H 1 8.79 0.03 . 1 . . . . . . . . 5740 1 320 . 1 1 74 74 TRP N N 15 128.72 0.15 . 1 . . . . . . . . 5740 1 321 . 1 1 75 75 VAL CA C 13 58.77 0.25 . 1 . . . . . . . . 5740 1 322 . 1 1 75 75 VAL CB C 13 35.73 0.25 . 1 . . . . . . . . 5740 1 323 . 1 1 75 75 VAL CG1 C 13 21.95 0.25 . 2 . . . . . . . . 5740 1 324 . 1 1 75 75 VAL CG2 C 13 17.89 0.25 . 2 . . . . . . . . 5740 1 325 . 1 1 75 75 VAL H H 1 9.23 0.03 . 1 . . . . . . . . 5740 1 326 . 1 1 75 75 VAL N N 15 116.31 0.15 . 1 . . . . . . . . 5740 1 327 . 1 1 76 76 LYS CA C 13 55.52 0.25 . 1 . . . . . . . . 5740 1 328 . 1 1 76 76 LYS CB C 13 34.14 0.25 . 1 . . . . . . . . 5740 1 329 . 1 1 76 76 LYS CD C 13 29.18 0.25 . 1 . . . . . . . . 5740 1 330 . 1 1 76 76 LYS CE C 13 41.85 0.25 . 1 . . . . . . . . 5740 1 331 . 1 1 76 76 LYS CG C 13 24.04 0.25 . 1 . . . . . . . . 5740 1 332 . 1 1 76 76 LYS H H 1 8.35 0.03 . 1 . . . . . . . . 5740 1 333 . 1 1 76 76 LYS N N 15 115.84 0.15 . 1 . . . . . . . . 5740 1 334 . 1 1 77 77 SER CA C 13 57.04 0.25 . 1 . . . . . . . . 5740 1 335 . 1 1 77 77 SER CB C 13 66.42 0.25 . 1 . . . . . . . . 5740 1 336 . 1 1 77 77 SER H H 1 7.28 0.03 . 1 . . . . . . . . 5740 1 337 . 1 1 77 77 SER N N 15 108.69 0.15 . 1 . . . . . . . . 5740 1 338 . 1 1 78 78 VAL CA C 13 67.16 0.25 . 1 . . . . . . . . 5740 1 339 . 1 1 78 78 VAL CB C 13 31.59 0.25 . 1 . . . . . . . . 5740 1 340 . 1 1 78 78 VAL CG1 C 13 22.29 0.25 . 2 . . . . . . . . 5740 1 341 . 1 1 78 78 VAL CG2 C 13 19.69 0.25 . 2 . . . . . . . . 5740 1 342 . 1 1 78 78 VAL H H 1 8.96 0.03 . 1 . . . . . . . . 5740 1 343 . 1 1 78 78 VAL N N 15 122.36 0.15 . 1 . . . . . . . . 5740 1 344 . 1 1 79 79 ASP CA C 13 57.64 0.25 . 1 . . . . . . . . 5740 1 345 . 1 1 79 79 ASP CB C 13 39.92 0.25 . 1 . . . . . . . . 5740 1 346 . 1 1 79 79 ASP H H 1 8.48 0.03 . 1 . . . . . . . . 5740 1 347 . 1 1 79 79 ASP N N 15 117.87 0.15 . 1 . . . . . . . . 5740 1 348 . 1 1 80 80 GLU CA C 13 59.07 0.25 . 1 . . . . . . . . 5740 1 349 . 1 1 80 80 GLU CB C 13 30.73 0.25 . 1 . . . . . . . . 5740 1 350 . 1 1 80 80 GLU CG C 13 36.73 0.25 . 1 . . . . . . . . 5740 1 351 . 1 1 80 80 GLU H H 1 8.01 0.03 . 1 . . . . . . . . 5740 1 352 . 1 1 80 80 GLU N N 15 120.49 0.15 . 1 . . . . . . . . 5740 1 353 . 1 1 81 81 ALA CA C 13 55.49 0.25 . 1 . . . . . . . . 5740 1 354 . 1 1 81 81 ALA CB C 13 17.92 0.25 . 1 . . . . . . . . 5740 1 355 . 1 1 81 81 ALA H H 1 8.26 0.03 . 1 . . . . . . . . 5740 1 356 . 1 1 81 81 ALA N N 15 122.36 0.15 . 1 . . . . . . . . 5740 1 357 . 1 1 82 82 ILE CA C 13 65.44 0.25 . 1 . . . . . . . . 5740 1 358 . 1 1 82 82 ILE CB C 13 38.29 0.25 . 1 . . . . . . . . 5740 1 359 . 1 1 82 82 ILE CD1 C 13 12.92 0.25 . 1 . . . . . . . . 5740 1 360 . 1 1 82 82 ILE CG1 C 13 29.38 0.25 . 2 . . . . . . . . 5740 1 361 . 1 1 82 82 ILE CG2 C 13 16.37 0.25 . 2 . . . . . . . . 5740 1 362 . 1 1 82 82 ILE H H 1 8.06 0.03 . 1 . . . . . . . . 5740 1 363 . 1 1 82 82 ILE N N 15 115.85 0.15 . 1 . . . . . . . . 5740 1 364 . 1 1 83 83 ALA CA C 13 55.12 0.25 . 1 . . . . . . . . 5740 1 365 . 1 1 83 83 ALA CB C 13 17.82 0.25 . 1 . . . . . . . . 5740 1 366 . 1 1 83 83 ALA H H 1 8.21 0.03 . 1 . . . . . . . . 5740 1 367 . 1 1 83 83 ALA N N 15 123.90 0.15 . 1 . . . . . . . . 5740 1 368 . 1 1 84 84 ALA CA C 13 53.70 0.25 . 1 . . . . . . . . 5740 1 369 . 1 1 84 84 ALA CB C 13 18.05 0.25 . 1 . . . . . . . . 5740 1 370 . 1 1 84 84 ALA H H 1 8.10 0.03 . 1 . . . . . . . . 5740 1 371 . 1 1 84 84 ALA N N 15 119.19 0.15 . 1 . . . . . . . . 5740 1 372 . 1 1 85 85 CYS CA C 13 61.85 0.25 . 1 . . . . . . . . 5740 1 373 . 1 1 85 85 CYS CB C 13 27.90 0.25 . 1 . . . . . . . . 5740 1 374 . 1 1 85 85 CYS H H 1 7.49 0.03 . 1 . . . . . . . . 5740 1 375 . 1 1 85 85 CYS N N 15 114.36 0.15 . 1 . . . . . . . . 5740 1 376 . 1 1 86 86 GLY CA C 13 45.13 0.25 . 1 . . . . . . . . 5740 1 377 . 1 1 86 86 GLY H H 1 7.29 0.03 . 1 . . . . . . . . 5740 1 378 . 1 1 86 86 GLY N N 15 102.99 0.15 . 1 . . . . . . . . 5740 1 379 . 1 1 87 87 ASP CA C 13 53.43 0.25 . 1 . . . . . . . . 5740 1 380 . 1 1 87 87 ASP CB C 13 39.59 0.25 . 1 . . . . . . . . 5740 1 381 . 1 1 87 87 ASP H H 1 8.57 0.03 . 1 . . . . . . . . 5740 1 382 . 1 1 87 87 ASP N N 15 122.23 0.15 . 1 . . . . . . . . 5740 1 383 . 1 1 88 88 VAL CA C 13 58.25 0.25 . 1 . . . . . . . . 5740 1 384 . 1 1 88 88 VAL CB C 13 31.93 0.25 . 1 . . . . . . . . 5740 1 385 . 1 1 88 88 VAL H H 1 7.29 0.03 . 1 . . . . . . . . 5740 1 386 . 1 1 88 88 VAL N N 15 114.27 0.15 . 1 . . . . . . . . 5740 1 387 . 1 1 89 89 PRO CA C 13 64.67 0.25 . 1 . . . . . . . . 5740 1 388 . 1 1 89 89 PRO CB C 13 31.86 0.25 . 1 . . . . . . . . 5740 1 389 . 1 1 89 89 PRO CD C 13 50.69 0.25 . 1 . . . . . . . . 5740 1 390 . 1 1 89 89 PRO CG C 13 27.15 0.25 . 1 . . . . . . . . 5740 1 391 . 1 1 90 90 GLU CA C 13 55.79 0.25 . 1 . . . . . . . . 5740 1 392 . 1 1 90 90 GLU CB C 13 32.85 0.25 . 1 . . . . . . . . 5740 1 393 . 1 1 90 90 GLU CG C 13 36.07 0.25 . 1 . . . . . . . . 5740 1 394 . 1 1 90 90 GLU H H 1 7.80 0.03 . 1 . . . . . . . . 5740 1 395 . 1 1 90 90 GLU N N 15 116.84 0.15 . 1 . . . . . . . . 5740 1 396 . 1 1 91 91 ILE CA C 13 61.05 0.25 . 1 . . . . . . . . 5740 1 397 . 1 1 91 91 ILE CB C 13 41.23 0.25 . 1 . . . . . . . . 5740 1 398 . 1 1 91 91 ILE CD1 C 13 13.54 0.25 . 1 . . . . . . . . 5740 1 399 . 1 1 91 91 ILE CG1 C 13 27.57 0.25 . 2 . . . . . . . . 5740 1 400 . 1 1 91 91 ILE CG2 C 13 17.49 0.25 . 2 . . . . . . . . 5740 1 401 . 1 1 91 91 ILE H H 1 8.84 0.03 . 1 . . . . . . . . 5740 1 402 . 1 1 91 91 ILE N N 15 129.89 0.15 . 1 . . . . . . . . 5740 1 403 . 1 1 92 92 MET CA C 13 51.77 0.25 . 1 . . . . . . . . 5740 1 404 . 1 1 92 92 MET CB C 13 30.17 0.25 . 1 . . . . . . . . 5740 1 405 . 1 1 92 92 MET CG C 13 31.82 0.25 . 1 . . . . . . . . 5740 1 406 . 1 1 92 92 MET H H 1 7.96 0.03 . 1 . . . . . . . . 5740 1 407 . 1 1 92 92 MET N N 15 121.72 0.15 . 1 . . . . . . . . 5740 1 408 . 1 1 93 93 VAL CA C 13 62.14 0.25 . 1 . . . . . . . . 5740 1 409 . 1 1 93 93 VAL CB C 13 31.40 0.25 . 1 . . . . . . . . 5740 1 410 . 1 1 93 93 VAL CG1 C 13 21.88 0.25 . 2 . . . . . . . . 5740 1 411 . 1 1 93 93 VAL CG2 C 13 19.74 0.25 . 2 . . . . . . . . 5740 1 412 . 1 1 93 93 VAL H H 1 9.43 0.03 . 1 . . . . . . . . 5740 1 413 . 1 1 93 93 VAL N N 15 124.80 0.15 . 1 . . . . . . . . 5740 1 414 . 1 1 94 94 ILE CA C 13 60.60 0.25 . 1 . . . . . . . . 5740 1 415 . 1 1 94 94 ILE CB C 13 38.89 0.25 . 1 . . . . . . . . 5740 1 416 . 1 1 94 94 ILE CD1 C 13 15.25 0.25 . 1 . . . . . . . . 5740 1 417 . 1 1 94 94 ILE CG2 C 13 17.04 0.25 . 2 . . . . . . . . 5740 1 418 . 1 1 94 94 ILE H H 1 9.01 0.03 . 1 . . . . . . . . 5740 1 419 . 1 1 94 94 ILE N N 15 119.43 0.15 . 1 . . . . . . . . 5740 1 420 . 1 1 95 95 GLY CA C 13 41.26 0.25 . 1 . . . . . . . . 5740 1 421 . 1 1 95 95 GLY H H 1 6.25 0.03 . 1 . . . . . . . . 5740 1 422 . 1 1 95 95 GLY N N 15 102.89 0.15 . 1 . . . . . . . . 5740 1 423 . 1 1 96 96 GLY CA C 13 46.68 0.25 . 1 . . . . . . . . 5740 1 424 . 1 1 96 96 GLY H H 1 8.29 0.03 . 1 . . . . . . . . 5740 1 425 . 1 1 96 96 GLY N N 15 111.53 0.15 . 1 . . . . . . . . 5740 1 426 . 1 1 97 97 GLY CA C 13 49.08 0.25 . 1 . . . . . . . . 5740 1 427 . 1 1 98 98 ARG CA C 13 58.31 0.25 . 1 . . . . . . . . 5740 1 428 . 1 1 98 98 ARG CB C 13 29.56 0.25 . 1 . . . . . . . . 5740 1 429 . 1 1 98 98 ARG CD C 13 42.95 0.25 . 1 . . . . . . . . 5740 1 430 . 1 1 98 98 ARG CG C 13 26.93 0.25 . 1 . . . . . . . . 5740 1 431 . 1 1 98 98 ARG H H 1 9.30 0.03 . 1 . . . . . . . . 5740 1 432 . 1 1 98 98 ARG N N 15 122.09 0.15 . 1 . . . . . . . . 5740 1 433 . 1 1 99 99 VAL CA C 13 68.03 0.25 . 1 . . . . . . . . 5740 1 434 . 1 1 99 99 VAL CB C 13 31.66 0.25 . 1 . . . . . . . . 5740 1 435 . 1 1 99 99 VAL CG1 C 13 24.06 0.25 . 2 . . . . . . . . 5740 1 436 . 1 1 99 99 VAL CG2 C 13 21.96 0.25 . 2 . . . . . . . . 5740 1 437 . 1 1 99 99 VAL H H 1 7.37 0.03 . 1 . . . . . . . . 5740 1 438 . 1 1 99 99 VAL N N 15 121.91 0.15 . 1 . . . . . . . . 5740 1 439 . 1 1 100 100 TYR CA C 13 60.38 0.25 . 1 . . . . . . . . 5740 1 440 . 1 1 100 100 TYR CB C 13 37.82 0.25 . 1 . . . . . . . . 5740 1 441 . 1 1 100 100 TYR H H 1 9.59 0.03 . 1 . . . . . . . . 5740 1 442 . 1 1 100 100 TYR N N 15 119.34 0.15 . 1 . . . . . . . . 5740 1 443 . 1 1 101 101 GLU CA C 13 60.00 0.25 . 1 . . . . . . . . 5740 1 444 . 1 1 101 101 GLU CB C 13 29.72 0.25 . 1 . . . . . . . . 5740 1 445 . 1 1 101 101 GLU CG C 13 36.02 0.25 . 1 . . . . . . . . 5740 1 446 . 1 1 101 101 GLU H H 1 8.12 0.03 . 1 . . . . . . . . 5740 1 447 . 1 1 101 101 GLU N N 15 115.82 0.15 . 1 . . . . . . . . 5740 1 448 . 1 1 102 102 GLN CA C 13 58.15 0.25 . 1 . . . . . . . . 5740 1 449 . 1 1 102 102 GLN CB C 13 32.46 0.25 . 1 . . . . . . . . 5740 1 450 . 1 1 102 102 GLN CG C 13 36.29 0.25 . 1 . . . . . . . . 5740 1 451 . 1 1 102 102 GLN H H 1 7.29 0.03 . 1 . . . . . . . . 5740 1 452 . 1 1 102 102 GLN N N 15 113.99 0.15 . 1 . . . . . . . . 5740 1 453 . 1 1 103 103 PHE CA C 13 60.52 0.25 . 1 . . . . . . . . 5740 1 454 . 1 1 103 103 PHE CB C 13 41.71 0.25 . 1 . . . . . . . . 5740 1 455 . 1 1 103 103 PHE H H 1 8.06 0.03 . 1 . . . . . . . . 5740 1 456 . 1 1 103 103 PHE N N 15 113.06 0.15 . 1 . . . . . . . . 5740 1 457 . 1 1 104 104 LEU CA C 13 60.83 0.25 . 1 . . . . . . . . 5740 1 458 . 1 1 104 104 LEU CB C 13 38.69 0.25 . 1 . . . . . . . . 5740 1 459 . 1 1 104 104 LEU H H 1 8.43 0.03 . 1 . . . . . . . . 5740 1 460 . 1 1 104 104 LEU N N 15 123.36 0.15 . 1 . . . . . . . . 5740 1 461 . 1 1 105 105 PRO CA C 13 65.45 0.25 . 1 . . . . . . . . 5740 1 462 . 1 1 105 105 PRO CB C 13 31.39 0.25 . 1 . . . . . . . . 5740 1 463 . 1 1 105 105 PRO CD C 13 50.50 0.25 . 1 . . . . . . . . 5740 1 464 . 1 1 105 105 PRO CG C 13 27.93 0.25 . 1 . . . . . . . . 5740 1 465 . 1 1 106 106 LYS CA C 13 55.34 0.25 . 1 . . . . . . . . 5740 1 466 . 1 1 106 106 LYS CB C 13 34.60 0.25 . 1 . . . . . . . . 5740 1 467 . 1 1 106 106 LYS CD C 13 29.14 0.25 . 1 . . . . . . . . 5740 1 468 . 1 1 106 106 LYS CE C 13 41.57 0.25 . 1 . . . . . . . . 5740 1 469 . 1 1 106 106 LYS CG C 13 24.86 0.25 . 1 . . . . . . . . 5740 1 470 . 1 1 106 106 LYS H H 1 7.50 0.03 . 1 . . . . . . . . 5740 1 471 . 1 1 106 106 LYS N N 15 112.65 0.15 . 1 . . . . . . . . 5740 1 472 . 1 1 107 107 ALA CA C 13 52.33 0.25 . 1 . . . . . . . . 5740 1 473 . 1 1 107 107 ALA CB C 13 21.11 0.25 . 1 . . . . . . . . 5740 1 474 . 1 1 107 107 ALA H H 1 8.00 0.03 . 1 . . . . . . . . 5740 1 475 . 1 1 107 107 ALA N N 15 122.10 0.15 . 1 . . . . . . . . 5740 1 476 . 1 1 108 108 GLN CA C 13 55.70 0.25 . 1 . . . . . . . . 5740 1 477 . 1 1 108 108 GLN CB C 13 31.54 0.25 . 1 . . . . . . . . 5740 1 478 . 1 1 108 108 GLN CG C 13 34.64 0.25 . 1 . . . . . . . . 5740 1 479 . 1 1 108 108 GLN H H 1 9.29 0.03 . 1 . . . . . . . . 5740 1 480 . 1 1 108 108 GLN N N 15 118.21 0.15 . 1 . . . . . . . . 5740 1 481 . 1 1 109 109 LYS CA C 13 55.98 0.25 . 1 . . . . . . . . 5740 1 482 . 1 1 109 109 LYS CB C 13 36.82 0.25 . 1 . . . . . . . . 5740 1 483 . 1 1 109 109 LYS CD C 13 30.14 0.25 . 1 . . . . . . . . 5740 1 484 . 1 1 109 109 LYS CE C 13 42.43 0.25 . 1 . . . . . . . . 5740 1 485 . 1 1 109 109 LYS CG C 13 25.61 0.25 . 1 . . . . . . . . 5740 1 486 . 1 1 109 109 LYS H H 1 7.86 0.03 . 1 . . . . . . . . 5740 1 487 . 1 1 109 109 LYS N N 15 120.40 0.15 . 1 . . . . . . . . 5740 1 488 . 1 1 110 110 LEU CA C 13 52.95 0.25 . 1 . . . . . . . . 5740 1 489 . 1 1 110 110 LEU CB C 13 44.45 0.25 . 1 . . . . . . . . 5740 1 490 . 1 1 110 110 LEU CD1 C 13 24.77 0.25 . 2 . . . . . . . . 5740 1 491 . 1 1 110 110 LEU CD2 C 13 23.24 0.25 . 2 . . . . . . . . 5740 1 492 . 1 1 110 110 LEU H H 1 9.10 0.03 . 1 . . . . . . . . 5740 1 493 . 1 1 110 110 LEU N N 15 121.82 0.15 . 1 . . . . . . . . 5740 1 494 . 1 1 111 111 TYR CA C 13 55.92 0.25 . 1 . . . . . . . . 5740 1 495 . 1 1 111 111 TYR CB C 13 38.40 0.25 . 1 . . . . . . . . 5740 1 496 . 1 1 111 111 TYR H H 1 9.54 0.03 . 1 . . . . . . . . 5740 1 497 . 1 1 111 111 TYR N N 15 122.25 0.15 . 1 . . . . . . . . 5740 1 498 . 1 1 112 112 LEU CA C 13 52.77 0.25 . 1 . . . . . . . . 5740 1 499 . 1 1 112 112 LEU CB C 13 44.58 0.25 . 1 . . . . . . . . 5740 1 500 . 1 1 112 112 LEU CD1 C 13 25.72 0.25 . 2 . . . . . . . . 5740 1 501 . 1 1 112 112 LEU CD2 C 13 21.64 0.25 . 2 . . . . . . . . 5740 1 502 . 1 1 112 112 LEU H H 1 9.67 0.03 . 1 . . . . . . . . 5740 1 503 . 1 1 112 112 LEU N N 15 123.28 0.15 . 1 . . . . . . . . 5740 1 504 . 1 1 113 113 THR CA C 13 59.97 0.25 . 1 . . . . . . . . 5740 1 505 . 1 1 113 113 THR CB C 13 69.03 0.25 . 1 . . . . . . . . 5740 1 506 . 1 1 113 113 THR CG2 C 13 22.01 0.25 . 1 . . . . . . . . 5740 1 507 . 1 1 113 113 THR H H 1 8.37 0.03 . 1 . . . . . . . . 5740 1 508 . 1 1 113 113 THR N N 15 117.73 0.15 . 1 . . . . . . . . 5740 1 509 . 1 1 114 114 HIS CA C 13 54.75 0.25 . 1 . . . . . . . . 5740 1 510 . 1 1 114 114 HIS CB C 13 30.45 0.25 . 1 . . . . . . . . 5740 1 511 . 1 1 114 114 HIS H H 1 9.30 0.03 . 1 . . . . . . . . 5740 1 512 . 1 1 114 114 HIS N N 15 126.26 0.15 . 1 . . . . . . . . 5740 1 513 . 1 1 115 115 ILE CA C 13 60.80 0.25 . 1 . . . . . . . . 5740 1 514 . 1 1 115 115 ILE CB C 13 39.58 0.25 . 1 . . . . . . . . 5740 1 515 . 1 1 115 115 ILE CD1 C 13 12.52 0.25 . 1 . . . . . . . . 5740 1 516 . 1 1 115 115 ILE CG1 C 13 26.53 0.25 . 2 . . . . . . . . 5740 1 517 . 1 1 115 115 ILE CG2 C 13 16.86 0.25 . 2 . . . . . . . . 5740 1 518 . 1 1 115 115 ILE H H 1 9.18 0.03 . 1 . . . . . . . . 5740 1 519 . 1 1 115 115 ILE N N 15 127.10 0.15 . 1 . . . . . . . . 5740 1 520 . 1 1 116 116 ASP CA C 13 53.46 0.25 . 1 . . . . . . . . 5740 1 521 . 1 1 116 116 ASP CB C 13 38.62 0.25 . 1 . . . . . . . . 5740 1 522 . 1 1 116 116 ASP H H 1 8.39 0.03 . 1 . . . . . . . . 5740 1 523 . 1 1 116 116 ASP N N 15 129.90 0.15 . 1 . . . . . . . . 5740 1 524 . 1 1 117 117 ALA CA C 13 51.22 0.25 . 1 . . . . . . . . 5740 1 525 . 1 1 117 117 ALA CB C 13 20.56 0.25 . 1 . . . . . . . . 5740 1 526 . 1 1 117 117 ALA H H 1 7.82 0.03 . 1 . . . . . . . . 5740 1 527 . 1 1 117 117 ALA N N 15 124.11 0.15 . 1 . . . . . . . . 5740 1 528 . 1 1 118 118 GLU CA C 13 55.39 0.25 . 1 . . . . . . . . 5740 1 529 . 1 1 118 118 GLU CB C 13 29.13 0.25 . 1 . . . . . . . . 5740 1 530 . 1 1 118 118 GLU CG C 13 36.18 0.25 . 1 . . . . . . . . 5740 1 531 . 1 1 118 118 GLU H H 1 8.61 0.03 . 1 . . . . . . . . 5740 1 532 . 1 1 118 118 GLU N N 15 123.89 0.15 . 1 . . . . . . . . 5740 1 533 . 1 1 119 119 VAL CA C 13 58.64 0.25 . 1 . . . . . . . . 5740 1 534 . 1 1 119 119 VAL CB C 13 35.21 0.25 . 1 . . . . . . . . 5740 1 535 . 1 1 119 119 VAL CG1 C 13 21.59 0.25 . 2 . . . . . . . . 5740 1 536 . 1 1 119 119 VAL CG2 C 13 18.64 0.25 . 2 . . . . . . . . 5740 1 537 . 1 1 119 119 VAL H H 1 8.22 0.03 . 1 . . . . . . . . 5740 1 538 . 1 1 119 119 VAL N N 15 118.86 0.15 . 1 . . . . . . . . 5740 1 539 . 1 1 120 120 GLU CA C 13 56.29 0.25 . 1 . . . . . . . . 5740 1 540 . 1 1 120 120 GLU CB C 13 30.06 0.25 . 1 . . . . . . . . 5740 1 541 . 1 1 120 120 GLU CG C 13 36.22 0.25 . 1 . . . . . . . . 5740 1 542 . 1 1 120 120 GLU H H 1 8.43 0.03 . 1 . . . . . . . . 5740 1 543 . 1 1 120 120 GLU N N 15 123.91 0.15 . 1 . . . . . . . . 5740 1 544 . 1 1 121 121 GLY CA C 13 45.87 0.25 . 1 . . . . . . . . 5740 1 545 . 1 1 121 121 GLY H H 1 8.42 0.03 . 1 . . . . . . . . 5740 1 546 . 1 1 121 121 GLY N N 15 106.62 0.15 . 1 . . . . . . . . 5740 1 547 . 1 1 122 122 ASP CA C 13 52.47 0.25 . 1 . . . . . . . . 5740 1 548 . 1 1 122 122 ASP CB C 13 42.10 0.25 . 1 . . . . . . . . 5740 1 549 . 1 1 122 122 ASP H H 1 8.63 0.03 . 1 . . . . . . . . 5740 1 550 . 1 1 122 122 ASP N N 15 116.21 0.15 . 1 . . . . . . . . 5740 1 551 . 1 1 123 123 THR H H 1 7.52 0.03 . 1 . . . . . . . . 5740 1 552 . 1 1 123 123 THR N N 15 113.89 0.15 . 1 . . . . . . . . 5740 1 553 . 1 1 124 124 HIS CA C 13 56.40 0.25 . 1 . . . . . . . . 5740 1 554 . 1 1 124 124 HIS CB C 13 33.01 0.25 . 1 . . . . . . . . 5740 1 555 . 1 1 125 125 PHE CA C 13 56.65 0.25 . 1 . . . . . . . . 5740 1 556 . 1 1 125 125 PHE CB C 13 41.33 0.25 . 1 . . . . . . . . 5740 1 557 . 1 1 125 125 PHE H H 1 9.21 0.03 . 1 . . . . . . . . 5740 1 558 . 1 1 125 125 PHE N N 15 124.79 0.15 . 1 . . . . . . . . 5740 1 559 . 1 1 126 126 PRO CA C 13 62.48 0.25 . 1 . . . . . . . . 5740 1 560 . 1 1 126 126 PRO CB C 13 31.84 0.25 . 1 . . . . . . . . 5740 1 561 . 1 1 126 126 PRO CD C 13 49.82 0.25 . 1 . . . . . . . . 5740 1 562 . 1 1 126 126 PRO CG C 13 26.88 0.25 . 1 . . . . . . . . 5740 1 563 . 1 1 127 127 ASP CA C 13 54.46 0.25 . 1 . . . . . . . . 5740 1 564 . 1 1 127 127 ASP CB C 13 40.57 0.25 . 1 . . . . . . . . 5740 1 565 . 1 1 127 127 ASP H H 1 8.13 0.03 . 1 . . . . . . . . 5740 1 566 . 1 1 127 127 ASP N N 15 117.50 0.15 . 1 . . . . . . . . 5740 1 567 . 1 1 128 128 TYR CA C 13 55.28 0.25 . 1 . . . . . . . . 5740 1 568 . 1 1 128 128 TYR CB C 13 39.25 0.25 . 1 . . . . . . . . 5740 1 569 . 1 1 128 128 TYR H H 1 7.50 0.03 . 1 . . . . . . . . 5740 1 570 . 1 1 128 128 TYR N N 15 118.91 0.15 . 1 . . . . . . . . 5740 1 571 . 1 1 129 129 GLU CA C 13 53.15 0.25 . 1 . . . . . . . . 5740 1 572 . 1 1 129 129 GLU CB C 13 29.59 0.25 . 1 . . . . . . . . 5740 1 573 . 1 1 129 129 GLU H H 1 8.85 0.03 . 1 . . . . . . . . 5740 1 574 . 1 1 129 129 GLU N N 15 123.18 0.15 . 1 . . . . . . . . 5740 1 575 . 1 1 130 130 PRO CA C 13 66.13 0.25 . 1 . . . . . . . . 5740 1 576 . 1 1 130 130 PRO CB C 13 31.79 0.25 . 1 . . . . . . . . 5740 1 577 . 1 1 130 130 PRO CD C 13 50.98 0.25 . 1 . . . . . . . . 5740 1 578 . 1 1 130 130 PRO CG C 13 27.13 0.25 . 1 . . . . . . . . 5740 1 579 . 1 1 131 131 ASP CA C 13 56.35 0.25 . 1 . . . . . . . . 5740 1 580 . 1 1 131 131 ASP CB C 13 40.12 0.25 . 1 . . . . . . . . 5740 1 581 . 1 1 131 131 ASP H H 1 9.03 0.03 . 1 . . . . . . . . 5740 1 582 . 1 1 131 131 ASP N N 15 114.62 0.15 . 1 . . . . . . . . 5740 1 583 . 1 1 132 132 ASP CA C 13 55.16 0.25 . 1 . . . . . . . . 5740 1 584 . 1 1 132 132 ASP CB C 13 41.24 0.25 . 1 . . . . . . . . 5740 1 585 . 1 1 133 133 TRP CA C 13 56.15 0.25 . 1 . . . . . . . . 5740 1 586 . 1 1 133 133 TRP CB C 13 33.92 0.25 . 1 . . . . . . . . 5740 1 587 . 1 1 133 133 TRP H H 1 7.84 0.03 . 1 . . . . . . . . 5740 1 588 . 1 1 133 133 TRP N N 15 119.33 0.15 . 1 . . . . . . . . 5740 1 589 . 1 1 134 134 GLU CA C 13 54.30 0.25 . 1 . . . . . . . . 5740 1 590 . 1 1 134 134 GLU CB C 13 32.49 0.25 . 1 . . . . . . . . 5740 1 591 . 1 1 134 134 GLU CG C 13 35.58 0.25 . 1 . . . . . . . . 5740 1 592 . 1 1 134 134 GLU H H 1 9.62 0.03 . 1 . . . . . . . . 5740 1 593 . 1 1 134 134 GLU N N 15 122.66 0.15 . 1 . . . . . . . . 5740 1 594 . 1 1 135 135 SER CA C 13 58.57 0.25 . 1 . . . . . . . . 5740 1 595 . 1 1 135 135 SER CB C 13 62.06 0.25 . 1 . . . . . . . . 5740 1 596 . 1 1 135 135 SER H H 1 9.07 0.03 . 1 . . . . . . . . 5740 1 597 . 1 1 135 135 SER N N 15 121.22 0.15 . 1 . . . . . . . . 5740 1 598 . 1 1 136 136 VAL CA C 13 61.04 0.25 . 1 . . . . . . . . 5740 1 599 . 1 1 136 136 VAL CB C 13 32.46 0.25 . 1 . . . . . . . . 5740 1 600 . 1 1 136 136 VAL CG1 C 13 20.78 0.25 . 2 . . . . . . . . 5740 1 601 . 1 1 136 136 VAL CG2 C 13 18.00 0.25 . 2 . . . . . . . . 5740 1 602 . 1 1 136 136 VAL H H 1 9.11 0.03 . 1 . . . . . . . . 5740 1 603 . 1 1 136 136 VAL N N 15 121.46 0.15 . 1 . . . . . . . . 5740 1 604 . 1 1 137 137 PHE CA C 13 58.38 0.25 . 1 . . . . . . . . 5740 1 605 . 1 1 137 137 PHE CB C 13 42.85 0.25 . 1 . . . . . . . . 5740 1 606 . 1 1 137 137 PHE H H 1 7.94 0.03 . 1 . . . . . . . . 5740 1 607 . 1 1 137 137 PHE N N 15 123.27 0.15 . 1 . . . . . . . . 5740 1 608 . 1 1 138 138 SER CA C 13 57.02 0.25 . 1 . . . . . . . . 5740 1 609 . 1 1 138 138 SER CB C 13 64.65 0.25 . 1 . . . . . . . . 5740 1 610 . 1 1 138 138 SER H H 1 7.58 0.03 . 1 . . . . . . . . 5740 1 611 . 1 1 138 138 SER N N 15 119.50 0.15 . 1 . . . . . . . . 5740 1 612 . 1 1 139 139 GLU CA C 13 56.38 0.25 . 1 . . . . . . . . 5740 1 613 . 1 1 139 139 GLU CB C 13 34.94 0.25 . 1 . . . . . . . . 5740 1 614 . 1 1 139 139 GLU CG C 13 37.06 0.25 . 1 . . . . . . . . 5740 1 615 . 1 1 139 139 GLU H H 1 8.75 0.03 . 1 . . . . . . . . 5740 1 616 . 1 1 139 139 GLU N N 15 125.35 0.15 . 1 . . . . . . . . 5740 1 617 . 1 1 140 140 PHE CA C 13 58.52 0.25 . 1 . . . . . . . . 5740 1 618 . 1 1 140 140 PHE CB C 13 40.56 0.25 . 1 . . . . . . . . 5740 1 619 . 1 1 140 140 PHE H H 1 8.69 0.03 . 1 . . . . . . . . 5740 1 620 . 1 1 140 140 PHE N N 15 129.06 0.15 . 1 . . . . . . . . 5740 1 621 . 1 1 141 141 HIS CA C 13 54.17 0.25 . 1 . . . . . . . . 5740 1 622 . 1 1 141 141 HIS CB C 13 31.31 0.25 . 1 . . . . . . . . 5740 1 623 . 1 1 141 141 HIS H H 1 8.06 0.03 . 1 . . . . . . . . 5740 1 624 . 1 1 141 141 HIS N N 15 123.01 0.15 . 1 . . . . . . . . 5740 1 625 . 1 1 142 142 ASP CA C 13 53.32 0.25 . 1 . . . . . . . . 5740 1 626 . 1 1 142 142 ASP CB C 13 42.32 0.25 . 1 . . . . . . . . 5740 1 627 . 1 1 142 142 ASP H H 1 8.04 0.03 . 1 . . . . . . . . 5740 1 628 . 1 1 142 142 ASP N N 15 120.23 0.15 . 1 . . . . . . . . 5740 1 629 . 1 1 143 143 ALA CA C 13 52.78 0.25 . 1 . . . . . . . . 5740 1 630 . 1 1 143 143 ALA CB C 13 18.88 0.25 . 1 . . . . . . . . 5740 1 631 . 1 1 143 143 ALA H H 1 8.16 0.03 . 1 . . . . . . . . 5740 1 632 . 1 1 143 143 ALA N N 15 122.38 0.15 . 1 . . . . . . . . 5740 1 633 . 1 1 144 144 ASP CA C 13 53.01 0.25 . 1 . . . . . . . . 5740 1 634 . 1 1 144 144 ASP CB C 13 41.49 0.25 . 1 . . . . . . . . 5740 1 635 . 1 1 144 144 ASP H H 1 8.95 0.03 . 1 . . . . . . . . 5740 1 636 . 1 1 144 144 ASP N N 15 120.51 0.15 . 1 . . . . . . . . 5740 1 637 . 1 1 145 145 ALA CA C 13 54.93 0.25 . 1 . . . . . . . . 5740 1 638 . 1 1 145 145 ALA CB C 13 18.35 0.25 . 1 . . . . . . . . 5740 1 639 . 1 1 145 145 ALA H H 1 8.19 0.03 . 1 . . . . . . . . 5740 1 640 . 1 1 145 145 ALA N N 15 117.63 0.15 . 1 . . . . . . . . 5740 1 641 . 1 1 146 146 GLN CA C 13 56.50 0.25 . 1 . . . . . . . . 5740 1 642 . 1 1 146 146 GLN CB C 13 30.99 0.25 . 1 . . . . . . . . 5740 1 643 . 1 1 146 146 GLN CG C 13 34.60 0.25 . 1 . . . . . . . . 5740 1 644 . 1 1 146 146 GLN H H 1 8.08 0.03 . 1 . . . . . . . . 5740 1 645 . 1 1 146 146 GLN N N 15 113.06 0.15 . 1 . . . . . . . . 5740 1 646 . 1 1 147 147 ASN CA C 13 52.86 0.25 . 1 . . . . . . . . 5740 1 647 . 1 1 147 147 ASN CB C 13 40.97 0.25 . 1 . . . . . . . . 5740 1 648 . 1 1 147 147 ASN H H 1 8.24 0.03 . 1 . . . . . . . . 5740 1 649 . 1 1 147 147 ASN N N 15 119.38 0.15 . 1 . . . . . . . . 5740 1 650 . 1 1 148 148 SER CA C 13 61.42 0.25 . 1 . . . . . . . . 5740 1 651 . 1 1 148 148 SER CB C 13 63.44 0.25 . 1 . . . . . . . . 5740 1 652 . 1 1 148 148 SER H H 1 8.97 0.03 . 1 . . . . . . . . 5740 1 653 . 1 1 148 148 SER N N 15 117.02 0.15 . 1 . . . . . . . . 5740 1 654 . 1 1 149 149 HIS CA C 13 54.82 0.25 . 1 . . . . . . . . 5740 1 655 . 1 1 149 149 HIS CB C 13 34.88 0.25 . 1 . . . . . . . . 5740 1 656 . 1 1 149 149 HIS H H 1 7.12 0.03 . 1 . . . . . . . . 5740 1 657 . 1 1 149 149 HIS N N 15 117.44 0.15 . 1 . . . . . . . . 5740 1 658 . 1 1 150 150 SER CA C 13 58.53 0.25 . 1 . . . . . . . . 5740 1 659 . 1 1 150 150 SER CB C 13 64.04 0.25 . 1 . . . . . . . . 5740 1 660 . 1 1 150 150 SER H H 1 8.69 0.03 . 1 . . . . . . . . 5740 1 661 . 1 1 150 150 SER N N 15 113.36 0.15 . 1 . . . . . . . . 5740 1 662 . 1 1 151 151 TYR CA C 13 54.77 0.25 . 1 . . . . . . . . 5740 1 663 . 1 1 151 151 TYR CB C 13 38.99 0.25 . 1 . . . . . . . . 5740 1 664 . 1 1 151 151 TYR H H 1 7.70 0.03 . 1 . . . . . . . . 5740 1 665 . 1 1 151 151 TYR N N 15 114.78 0.15 . 1 . . . . . . . . 5740 1 666 . 1 1 152 152 CYS CA C 13 54.89 0.25 . 1 . . . . . . . . 5740 1 667 . 1 1 152 152 CYS CB C 13 30.06 0.25 . 1 . . . . . . . . 5740 1 668 . 1 1 152 152 CYS H H 1 8.29 0.03 . 1 . . . . . . . . 5740 1 669 . 1 1 152 152 CYS N N 15 118.38 0.15 . 1 . . . . . . . . 5740 1 670 . 1 1 153 153 PHE CA C 13 55.28 0.25 . 1 . . . . . . . . 5740 1 671 . 1 1 153 153 PHE CB C 13 40.10 0.25 . 1 . . . . . . . . 5740 1 672 . 1 1 153 153 PHE H H 1 8.50 0.03 . 1 . . . . . . . . 5740 1 673 . 1 1 153 153 PHE N N 15 128.38 0.15 . 1 . . . . . . . . 5740 1 674 . 1 1 154 154 GLU CA C 13 54.81 0.25 . 1 . . . . . . . . 5740 1 675 . 1 1 154 154 GLU CB C 13 34.57 0.25 . 1 . . . . . . . . 5740 1 676 . 1 1 154 154 GLU CG C 13 36.94 0.25 . 1 . . . . . . . . 5740 1 677 . 1 1 154 154 GLU H H 1 9.82 0.03 . 1 . . . . . . . . 5740 1 678 . 1 1 154 154 GLU N N 15 123.93 0.15 . 1 . . . . . . . . 5740 1 679 . 1 1 155 155 ILE CA C 13 60.07 0.25 . 1 . . . . . . . . 5740 1 680 . 1 1 155 155 ILE CB C 13 40.32 0.25 . 1 . . . . . . . . 5740 1 681 . 1 1 155 155 ILE CD1 C 13 12.90 0.25 . 1 . . . . . . . . 5740 1 682 . 1 1 155 155 ILE CG2 C 13 16.65 0.25 . 2 . . . . . . . . 5740 1 683 . 1 1 155 155 ILE H H 1 8.69 0.03 . 1 . . . . . . . . 5740 1 684 . 1 1 155 155 ILE N N 15 123.89 0.15 . 1 . . . . . . . . 5740 1 685 . 1 1 156 156 LEU CA C 13 53.31 0.25 . 1 . . . . . . . . 5740 1 686 . 1 1 156 156 LEU CB C 13 45.47 0.25 . 1 . . . . . . . . 5740 1 687 . 1 1 156 156 LEU CD1 C 13 26.07 0.25 . 2 . . . . . . . . 5740 1 688 . 1 1 156 156 LEU CD2 C 13 25.04 0.25 . 2 . . . . . . . . 5740 1 689 . 1 1 156 156 LEU CG C 13 27.78 0.25 . 1 . . . . . . . . 5740 1 690 . 1 1 156 156 LEU H H 1 9.36 0.03 . 1 . . . . . . . . 5740 1 691 . 1 1 156 156 LEU N N 15 126.17 0.15 . 1 . . . . . . . . 5740 1 692 . 1 1 157 157 GLU CA C 13 54.59 0.25 . 1 . . . . . . . . 5740 1 693 . 1 1 157 157 GLU CB C 13 33.54 0.25 . 1 . . . . . . . . 5740 1 694 . 1 1 157 157 GLU CG C 13 37.17 0.25 . 1 . . . . . . . . 5740 1 695 . 1 1 157 157 GLU H H 1 9.40 0.03 . 1 . . . . . . . . 5740 1 696 . 1 1 157 157 GLU N N 15 119.73 0.15 . 1 . . . . . . . . 5740 1 697 . 1 1 158 158 ARG CA C 13 57.29 0.25 . 1 . . . . . . . . 5740 1 698 . 1 1 158 158 ARG CB C 13 30.62 0.25 . 1 . . . . . . . . 5740 1 699 . 1 1 158 158 ARG CD C 13 42.90 0.25 . 1 . . . . . . . . 5740 1 700 . 1 1 158 158 ARG CG C 13 26.95 0.25 . 1 . . . . . . . . 5740 1 701 . 1 1 158 158 ARG H H 1 8.28 0.03 . 1 . . . . . . . . 5740 1 702 . 1 1 158 158 ARG N N 15 126.49 0.15 . 1 . . . . . . . . 5740 1 703 . 1 1 159 159 ARG CA C 13 58.28 0.25 . 1 . . . . . . . . 5740 1 704 . 1 1 159 159 ARG CB C 13 30.92 0.25 . 1 . . . . . . . . 5740 1 705 . 1 1 159 159 ARG H H 1 8.04 0.03 . 1 . . . . . . . . 5740 1 706 . 1 1 159 159 ARG N N 15 131.28 0.15 . 1 . . . . . . . . 5740 1 stop_ save_