data_11492 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11492 _Entry.Title ; Dihydrofolate Reductase from E.coli G67 deletion mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-30 _Entry.Accession_date 2012-04-02 _Entry.Last_release_date 2012-08-06 _Entry.Original_release_date 2012-08-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Atsushi Nakashima . . . 11492 2 Yuji Wada . . . 11492 3 Shin-ichi Tate . . . 11492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 11492 '15N chemical shifts' 129 11492 '1H chemical shifts' 129 11492 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 . . 2012-08-06 2012-03-30 original author . 11492 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11492 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Backbone Assignment of Dihydrofolate Reductase from E.coli G67 deletion mutant' _Citation.Status 'in preparation' _Citation.Type 'BMRB only' _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Atsushi Nakashima . . . 11492 1 2 Yuji Wada . . . 11492 1 3 Shin-ichi Tate . . . 11492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11492 _Assembly.ID 1 _Assembly.Name monomer _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 monomer 1 $Dihydrofolate_Reductase_from_E._coli A . yes native no no . . . 11492 1 2 NAP 2 $entity_NAP B . no native no no . . . 11492 1 3 FOL 3 $entity_FOL C . no native no no . . . 11492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dihydrofolate_Reductase_from_E._coli _Entity.Sf_category entity _Entity.Sf_framecode Dihydrofolate_Reductase_from_E._coli _Entity.Entry_ID 11492 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dihydrofolate_Reductase_from_E._coli _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 PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPTDDRVTWVKSVDEA IAACGDVPEIMVIGGGRVYE QFLPKAQKLYLTHIDAEVEG DTHFPDYEPDDWESVFSEFH DADAQNSHSYCFEILERR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'DG67 (G67 deleted)' _Entity.EC_number 'EC 1.5.1.3' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17943.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 25019 . DHFR . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 2 no BMRB 4554 . "Dihydrofolate reductase" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 3 no PDB 1DDR . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Urea" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 4 no PDB 1DDS . "Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 5 no PDB 1DHI . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.63 159 98.11 98.74 1.05e-109 . . . . 11492 1 6 no PDB 1DHJ . "Long-Range Structural Effects In A Second-Site Revertant Of A Mutant Dihydrofolate Reductase" . . . . . 100.63 159 97.48 98.11 1.44e-108 . . . . 11492 1 7 no PDB 1DRA . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.63 159 98.11 99.37 7.29e-110 . . . . 11492 1 8 no PDB 1DRB . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.63 159 98.11 98.74 4.42e-109 . . . . 11492 1 9 no PDB 1DRE . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 10 no PDB 1DRH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 11 no PDB 1DYH . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 12 no PDB 1DYI . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 13 no PDB 1DYJ . "Isomorphous Crystal Structures Of Escherichia Coli Dihydrofolate Reductase Complexed With Folate, 5- Deazafolate And 5,10-Didea" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 14 no PDB 1JOL . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 15 no PDB 1JOM . "The Crystal Structure Of The Binary Complex Between Folinic Acid (leucovorin) And E. Coli Dihydrofolate Reductase" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 16 no PDB 1RA1 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 17 no PDB 1RA2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 18 no PDB 1RA3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 19 no PDB 1RA8 . "Dihydrofolate Reductase Complexed With Folate And 2- Monophosphoadenosine 5'-diphosphoribose" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 20 no PDB 1RA9 . "Dihydrofolate Reductase Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 21 no PDB 1RB2 . "Dihydrofolate Reductase Complexed With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 22 no PDB 1RB3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 23 no PDB 1RC4 . "Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized " . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 24 no PDB 1RD7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 25 no PDB 1RE7 . "Dihydrofolate Reductase Complexed With Folate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 26 no PDB 1RF7 . "Structure Of Dihydrofolate Reductase Complexed With Dihydrofolate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 27 no PDB 1RG7 . "Dihydrofolate Reductase Complexed With Methotrexate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 28 no PDB 1RH3 . "Dihydrofolate Reductase Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 29 no PDB 1RX1 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (reduced Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 30 no PDB 1RX2 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With With Folate And Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 31 no PDB 1RX3 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Methotrexate And Nicotinamide Adenine Dinucleotide Phosphate (Reduced Form" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 32 no PDB 1RX4 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And 2'-monophosphoadenosine 5'- Diphosphorib" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 33 no PDB 1RX5 . "Dihydrofolate Reductase (e.c.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 34 no PDB 1RX6 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With 5,10- Dideazatetrahydrofolate And Nicotinamide Adenine Dinucleotide Phosph" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 35 no PDB 1RX7 . "Structure Of Dihydrofolate Reductase Complexed With Folate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 36 no PDB 1RX8 . "Dihydrofolate Reductase Complexed With Folate And 2'- Monophosphoadenosine 5'-Diphosphoribose" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 37 no PDB 1RX9 . "Dihydrofolate Reductase (E.C.1.5.1.3) Complexed With Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 38 no PDB 1TDR . "Expression, Characterization, And Crystallographic Analysis Of Telluromethionyl Dihydrofolate Reductase" . . . . . 100.63 159 98.11 99.37 7.53e-110 . . . . 11492 1 39 no PDB 2ANO . "Crystal Structure Of E.coli Dihydrofolate Reductase In Complex With Nadph And The Inhibitor Ms-sh08-17" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 40 no PDB 2ANQ . "Crystal Structure Of E.coli Dhfr In Complex With Nadph And The Inhibitor Compound 10a." . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 41 no PDB 2DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.63 159 98.11 99.37 1.83e-109 . . . . 11492 1 42 no PDB 2INQ . "Neutron Crystal Structure Of Escherichia Coli Dihydrofolate Reductase Bound To The Anti-Cancer Drug, Methotrexate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 43 no PDB 3DAU . "Crystal Structure Of The Ternary Mtx Nadph Complex Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 44 no PDB 3DRC . "Investigation Of The Functional Role Of Tryptophan-22 In Escherichia Coli Dihydrofolate Reductase By Site-Directed Mutagenesis" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 45 no PDB 3K74 . "Disruption Of Protein Dynamics By An Allosteric Effector Antibody" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 46 no PDB 3KFY . "Dynamic Switching And Partial Occupancies Of A Small Molecule Inhibitor Complex Of Dhfr" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 47 no PDB 3OCH . "Chemically Self-Assembled Antibody Nanorings (Csans): Design And Characterization Of An Anti-Cd3 Igm Biomimetic" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 48 no PDB 3QL0 . "Crystal Structure Of N23pp/s148a Mutant Of E. Coli Dihydrofolate Reductase" . . . . . 101.27 160 97.50 98.13 1.76e-107 . . . . 11492 1 49 no PDB 3QL3 . "Re-refined Coordinates For Pdb Entry 1rx2" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 50 no PDB 3QYL . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 51 no PDB 3QYO . "Sensitivity Of Receptor Internal Motions To Ligand Binding Affinity And Kinetic Off-rate" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 52 no PDB 3R33 . "Evidence For Dynamic Motion In Proteins As A Mechanism For Ligand Dissociation" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 53 no PDB 4DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.63 159 98.11 99.37 7.53e-110 . . . . 11492 1 54 no PDB 4EIG . "Ca1698 Camel Antibody Fragment In Complex With Dhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 55 no PDB 4EIZ . "Structure Of Nb113 Bound To Apodhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 56 no PDB 4EJ1 . "Binding Of Nb113 Camelid Antibody Fragment With The Binary Dhfr:folate Complex" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 57 no PDB 4FHB . "Enhancing Dhfr Catalysis By Binding Of An Allosteric Regulator Nanobody (nb179)" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 58 no PDB 4I13 . "Nanobody Ca1697 Binding To The Dhfr.folate Binary Complex" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 59 no PDB 4I1N . "R104a-ca1697 Nanobody Binding To The Binary Dhfr.folate Complex" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 60 no PDB 4KJJ . "Cryogenic Wt Dhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 61 no PDB 4KJK . "Room Temperature Wt Dhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 62 no PDB 4KJL . "Room Temperature N23pps148a Dhfr" . . . . . 101.27 160 97.50 98.13 1.76e-107 . . . . 11492 1 63 no PDB 4NX6 . "Single Room Temperature Model Of Dhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 64 no PDB 4NX7 . "Single Cryogenic Temperature Model Of Dhfr" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 65 no PDB 4P3Q . "Room-temperature Wt Dhfr, Time-averaged Ensemble" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 66 no PDB 4P3R . "Cryogenic Wt Dhfr, Time-averaged Ensemble" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 67 no PDB 4P66 . "Electrostatics Of Active Site Microenvironments Of E. Coli Dhfr" . . . . . 100.63 159 97.48 97.48 5.29e-108 . . . . 11492 1 68 no PDB 4P68 . "Electrostatics Of Active Site Microenvironments For E. Coli Dhfr" . . . . . 100.63 159 97.48 97.48 4.79e-108 . . . . 11492 1 69 no PDB 4PSS . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 70 no PDB 4PST . "Multiconformer Model For Escherichia Coli Dihydrofolate Reductase At 277 K" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 71 no PDB 4PSY . "100k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 72 no PDB 4PTH . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 100k" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 73 no PDB 4PTJ . "Ensemble Model For Escherichia Coli Dihydrofolate Reductase At 277k" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 74 no PDB 4QLE . "Crystal Structure Of I14a Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.63 159 98.74 98.74 1.74e-110 . . . . 11492 1 75 no PDB 4QLF . "Crystal Structure Of I14g Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.63 159 98.74 98.74 4.13e-110 . . . . 11492 1 76 no PDB 4QLG . "Crystal Structure Of I14v Dhfr Mutant Complexed With Folate And Nadp+" . . . . . 100.63 159 98.74 99.37 4.90e-111 . . . . 11492 1 77 no PDB 4RGC . "277k Crystal Structure Of Escherichia Coli Dihydrofolate Reductase" . . . . . 100.63 159 98.74 98.74 9.79e-110 . . . . 11492 1 78 no PDB 5CC9 . "L28f E.coli Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Oxidized Nicotinamide Adenine Dinucleotide" . . . . . 100.63 159 98.74 98.74 1.14e-110 . . . . 11492 1 79 no PDB 5CCC . "Wild-type E.coli Dihydrofolate Reductase Complexed With 5,10- Dideazatetrahydrofolate And Oxidized Nicotinamide Adenine Dinucle" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 80 no PDB 5DFR . "Crystal Structure Of Unliganded Escherichia Coli Dihydrofolate Reductase. Ligand-Induced Conformational Changes And Cooperativi" . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 81 no PDB 6DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 82 no PDB 7DFR . "Crystal Structures Of Escherichia Coli Dihydrofolate Reductase. The Nadp+ Holoenzyme And The Folate(Dot)nadp+ Ternary Complex. " . . . . . 100.63 159 98.74 99.37 2.39e-110 . . . . 11492 1 83 no DBJ BAA05974 . "fusion protein, composed of HCV p21 (NS2), E.coli dihydroforate reductase, substrate polypeptide for HCV serine proteinase and " . . . . . 100.00 847 99.37 99.37 4.73e-103 . . . . 11492 1 84 no DBJ BAB33474 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.63 159 98.74 98.74 9.47e-110 . . . . 11492 1 85 no DBJ BAB96616 . "dihydrofolate reductase [Escherichia coli str. K12 substr. W3110]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 86 no DBJ BAG75573 . "dihydrofolate reductase [Escherichia coli SE11]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 87 no DBJ BAI23410 . "dihydrofolate reductase [Escherichia coli O26:H11 str. 11368]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 88 no EMBL CAA28755 . "unnamed protein product [Escherichia coli]" . . . . . 100.63 159 98.11 98.74 2.20e-109 . . . . 11492 1 89 no EMBL CAP74618 . "Dihydrofolate reductase [Escherichia coli LF82]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 90 no EMBL CAQ30568 . "dihydrofolate reductase [Escherichia coli BL21(DE3)]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 91 no EMBL CAQ87642 . "dihydrofolate reductase [Escherichia fergusonii ATCC 35469]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 92 no EMBL CAQ96940 . "dihydrofolate reductase [Escherichia coli IAI1]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 93 no GB AAA87976 . "dihydrofolate reductase [Escherichia coli]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 94 no GB AAC73159 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 95 no GB AAG54351 . "dihydrofolate reductase type I; trimethoprim resistance [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.63 159 98.74 98.74 9.47e-110 . . . . 11492 1 96 no GB AAN41711 . "dihydrofolate reductase type I [Shigella flexneri 2a str. 301]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 97 no GB AAN78554 . "Dihydrofolate reductase [Escherichia coli CFT073]" . . . . . 100.63 204 99.37 99.37 4.07e-111 . . . . 11492 1 98 no REF NP_308078 . "dihydrofolate reductase [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.63 159 98.74 98.74 9.47e-110 . . . . 11492 1 99 no REF NP_414590 . "dihydrofolate reductase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 100 no REF NP_706004 . "dihydrofolate reductase [Shigella flexneri 2a str. 301]" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 101 no REF WP_000378105 . "MULTISPECIES: dihydrofolate reductase [Proteobacteria]" . . . . . 100.63 196 99.37 99.37 6.29e-111 . . . . 11492 1 102 no REF WP_000624372 . "dihydrofolate reductase [Escherichia coli]" . . . . . 100.63 159 98.74 98.74 9.47e-110 . . . . 11492 1 103 no SP P0ABQ4 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 104 no SP P0ABQ5 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 1 105 no SP P0ABQ6 . "RecName: Full=Dihydrofolate reductase" . . . . . 100.63 159 99.37 99.37 2.63e-111 . . . . 11492 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 . 11492 1 2 . ILE . 11492 1 3 . SER . 11492 1 4 . LEU . 11492 1 5 . ILE . 11492 1 6 . ALA . 11492 1 7 . ALA . 11492 1 8 . LEU . 11492 1 9 . ALA . 11492 1 10 . VAL . 11492 1 11 . ASP . 11492 1 12 . ARG . 11492 1 13 . VAL . 11492 1 14 . ILE . 11492 1 15 . GLY . 11492 1 16 . MET . 11492 1 17 . GLU . 11492 1 18 . ASN . 11492 1 19 . ALA . 11492 1 20 . MET . 11492 1 21 . PRO . 11492 1 22 . TRP . 11492 1 23 . ASN . 11492 1 24 . LEU . 11492 1 25 . PRO . 11492 1 26 . ALA . 11492 1 27 . ASP . 11492 1 28 . LEU . 11492 1 29 . ALA . 11492 1 30 . TRP . 11492 1 31 . PHE . 11492 1 32 . LYS . 11492 1 33 . ARG . 11492 1 34 . ASN . 11492 1 35 . THR . 11492 1 36 . LEU . 11492 1 37 . ASN . 11492 1 38 . LYS . 11492 1 39 . PRO . 11492 1 40 . VAL . 11492 1 41 . ILE . 11492 1 42 . MET . 11492 1 43 . GLY . 11492 1 44 . ARG . 11492 1 45 . HIS . 11492 1 46 . THR . 11492 1 47 . TRP . 11492 1 48 . GLU . 11492 1 49 . SER . 11492 1 50 . ILE . 11492 1 51 . GLY . 11492 1 52 . ARG . 11492 1 53 . PRO . 11492 1 54 . LEU . 11492 1 55 . PRO . 11492 1 56 . GLY . 11492 1 57 . ARG . 11492 1 58 . LYS . 11492 1 59 . ASN . 11492 1 60 . ILE . 11492 1 61 . ILE . 11492 1 62 . LEU . 11492 1 63 . SER . 11492 1 64 . SER . 11492 1 65 . GLN . 11492 1 66 . PRO . 11492 1 67 . THR . 11492 1 68 . ASP . 11492 1 69 . ASP . 11492 1 70 . ARG . 11492 1 71 . VAL . 11492 1 72 . THR . 11492 1 73 . TRP . 11492 1 74 . VAL . 11492 1 75 . LYS . 11492 1 76 . SER . 11492 1 77 . VAL . 11492 1 78 . ASP . 11492 1 79 . GLU . 11492 1 80 . ALA . 11492 1 81 . ILE . 11492 1 82 . ALA . 11492 1 83 . ALA . 11492 1 84 . CYS . 11492 1 85 . GLY . 11492 1 86 . ASP . 11492 1 87 . VAL . 11492 1 88 . PRO . 11492 1 89 . GLU . 11492 1 90 . ILE . 11492 1 91 . MET . 11492 1 92 . VAL . 11492 1 93 . ILE . 11492 1 94 . GLY . 11492 1 95 . GLY . 11492 1 96 . GLY . 11492 1 97 . ARG . 11492 1 98 . VAL . 11492 1 99 . TYR . 11492 1 100 . GLU . 11492 1 101 . GLN . 11492 1 102 . PHE . 11492 1 103 . LEU . 11492 1 104 . PRO . 11492 1 105 . LYS . 11492 1 106 . ALA . 11492 1 107 . GLN . 11492 1 108 . LYS . 11492 1 109 . LEU . 11492 1 110 . TYR . 11492 1 111 . LEU . 11492 1 112 . THR . 11492 1 113 . HIS . 11492 1 114 . ILE . 11492 1 115 . ASP . 11492 1 116 . ALA . 11492 1 117 . GLU . 11492 1 118 . VAL . 11492 1 119 . GLU . 11492 1 120 . GLY . 11492 1 121 . ASP . 11492 1 122 . THR . 11492 1 123 . HIS . 11492 1 124 . PHE . 11492 1 125 . PRO . 11492 1 126 . ASP . 11492 1 127 . TYR . 11492 1 128 . GLU . 11492 1 129 . PRO . 11492 1 130 . ASP . 11492 1 131 . ASP . 11492 1 132 . TRP . 11492 1 133 . GLU . 11492 1 134 . SER . 11492 1 135 . VAL . 11492 1 136 . PHE . 11492 1 137 . SER . 11492 1 138 . GLU . 11492 1 139 . PHE . 11492 1 140 . HIS . 11492 1 141 . ASP . 11492 1 142 . ALA . 11492 1 143 . ASP . 11492 1 144 . ALA . 11492 1 145 . GLN . 11492 1 146 . ASN . 11492 1 147 . SER . 11492 1 148 . HIS . 11492 1 149 . SER . 11492 1 150 . TYR . 11492 1 151 . CYS . 11492 1 152 . PHE . 11492 1 153 . GLU . 11492 1 154 . ILE . 11492 1 155 . LEU . 11492 1 156 . GLU . 11492 1 157 . ARG . 11492 1 158 . ARG . 11492 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 11492 1 . ILE 2 2 11492 1 . SER 3 3 11492 1 . LEU 4 4 11492 1 . ILE 5 5 11492 1 . ALA 6 6 11492 1 . ALA 7 7 11492 1 . LEU 8 8 11492 1 . ALA 9 9 11492 1 . VAL 10 10 11492 1 . ASP 11 11 11492 1 . ARG 12 12 11492 1 . VAL 13 13 11492 1 . ILE 14 14 11492 1 . GLY 15 15 11492 1 . MET 16 16 11492 1 . GLU 17 17 11492 1 . ASN 18 18 11492 1 . ALA 19 19 11492 1 . MET 20 20 11492 1 . PRO 21 21 11492 1 . TRP 22 22 11492 1 . ASN 23 23 11492 1 . LEU 24 24 11492 1 . PRO 25 25 11492 1 . ALA 26 26 11492 1 . ASP 27 27 11492 1 . LEU 28 28 11492 1 . ALA 29 29 11492 1 . TRP 30 30 11492 1 . PHE 31 31 11492 1 . LYS 32 32 11492 1 . ARG 33 33 11492 1 . ASN 34 34 11492 1 . THR 35 35 11492 1 . LEU 36 36 11492 1 . ASN 37 37 11492 1 . LYS 38 38 11492 1 . PRO 39 39 11492 1 . VAL 40 40 11492 1 . ILE 41 41 11492 1 . MET 42 42 11492 1 . GLY 43 43 11492 1 . ARG 44 44 11492 1 . HIS 45 45 11492 1 . THR 46 46 11492 1 . TRP 47 47 11492 1 . GLU 48 48 11492 1 . SER 49 49 11492 1 . ILE 50 50 11492 1 . GLY 51 51 11492 1 . ARG 52 52 11492 1 . PRO 53 53 11492 1 . LEU 54 54 11492 1 . PRO 55 55 11492 1 . GLY 56 56 11492 1 . ARG 57 57 11492 1 . LYS 58 58 11492 1 . ASN 59 59 11492 1 . ILE 60 60 11492 1 . ILE 61 61 11492 1 . LEU 62 62 11492 1 . SER 63 63 11492 1 . SER 64 64 11492 1 . GLN 65 65 11492 1 . PRO 66 66 11492 1 . THR 67 67 11492 1 . ASP 68 68 11492 1 . ASP 69 69 11492 1 . ARG 70 70 11492 1 . VAL 71 71 11492 1 . THR 72 72 11492 1 . TRP 73 73 11492 1 . VAL 74 74 11492 1 . LYS 75 75 11492 1 . SER 76 76 11492 1 . VAL 77 77 11492 1 . ASP 78 78 11492 1 . GLU 79 79 11492 1 . ALA 80 80 11492 1 . ILE 81 81 11492 1 . ALA 82 82 11492 1 . ALA 83 83 11492 1 . CYS 84 84 11492 1 . GLY 85 85 11492 1 . ASP 86 86 11492 1 . VAL 87 87 11492 1 . PRO 88 88 11492 1 . GLU 89 89 11492 1 . ILE 90 90 11492 1 . MET 91 91 11492 1 . VAL 92 92 11492 1 . ILE 93 93 11492 1 . GLY 94 94 11492 1 . GLY 95 95 11492 1 . GLY 96 96 11492 1 . ARG 97 97 11492 1 . VAL 98 98 11492 1 . TYR 99 99 11492 1 . GLU 100 100 11492 1 . GLN 101 101 11492 1 . PHE 102 102 11492 1 . LEU 103 103 11492 1 . PRO 104 104 11492 1 . LYS 105 105 11492 1 . ALA 106 106 11492 1 . GLN 107 107 11492 1 . LYS 108 108 11492 1 . LEU 109 109 11492 1 . TYR 110 110 11492 1 . LEU 111 111 11492 1 . THR 112 112 11492 1 . HIS 113 113 11492 1 . ILE 114 114 11492 1 . ASP 115 115 11492 1 . ALA 116 116 11492 1 . GLU 117 117 11492 1 . VAL 118 118 11492 1 . GLU 119 119 11492 1 . GLY 120 120 11492 1 . ASP 121 121 11492 1 . THR 122 122 11492 1 . HIS 123 123 11492 1 . PHE 124 124 11492 1 . PRO 125 125 11492 1 . ASP 126 126 11492 1 . TYR 127 127 11492 1 . GLU 128 128 11492 1 . PRO 129 129 11492 1 . ASP 130 130 11492 1 . ASP 131 131 11492 1 . TRP 132 132 11492 1 . GLU 133 133 11492 1 . SER 134 134 11492 1 . VAL 135 135 11492 1 . PHE 136 136 11492 1 . SER 137 137 11492 1 . GLU 138 138 11492 1 . PHE 139 139 11492 1 . HIS 140 140 11492 1 . ASP 141 141 11492 1 . ALA 142 142 11492 1 . ASP 143 143 11492 1 . ALA 144 144 11492 1 . GLN 145 145 11492 1 . ASN 146 146 11492 1 . SER 147 147 11492 1 . HIS 148 148 11492 1 . SER 149 149 11492 1 . TYR 150 150 11492 1 . CYS 151 151 11492 1 . PHE 152 152 11492 1 . GLU 153 153 11492 1 . ILE 154 154 11492 1 . LEU 155 155 11492 1 . GLU 156 156 11492 1 . ARG 157 157 11492 1 . ARG 158 158 11492 1 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 11492 _Entity.ID 2 _Entity.BMRB_code NAP _Entity.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 743.405 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 11492 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 11492 2 NAP 'Three letter code' 11492 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NAP $chem_comp_NAP 11492 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NAP C1B 11492 2 2 1 NAP C1D 11492 2 3 1 NAP C2A 11492 2 4 1 NAP C2B 11492 2 5 1 NAP C2D 11492 2 6 1 NAP C2N 11492 2 7 1 NAP C3B 11492 2 8 1 NAP C3D 11492 2 9 1 NAP C3N 11492 2 10 1 NAP C4A 11492 2 11 1 NAP C4B 11492 2 12 1 NAP C4D 11492 2 13 1 NAP C4N 11492 2 14 1 NAP C5A 11492 2 15 1 NAP C5B 11492 2 16 1 NAP C5D 11492 2 17 1 NAP C5N 11492 2 18 1 NAP C6A 11492 2 19 1 NAP C6N 11492 2 20 1 NAP C7N 11492 2 21 1 NAP C8A 11492 2 22 1 NAP H1B 11492 2 23 1 NAP H1D 11492 2 24 1 NAP H2A 11492 2 25 1 NAP H2B 11492 2 26 1 NAP H2D 11492 2 27 1 NAP H2N 11492 2 28 1 NAP H3B 11492 2 29 1 NAP H3D 11492 2 30 1 NAP H4B 11492 2 31 1 NAP H4D 11492 2 32 1 NAP H4N 11492 2 33 1 NAP H51A 11492 2 34 1 NAP H51N 11492 2 35 1 NAP H52A 11492 2 36 1 NAP H52N 11492 2 37 1 NAP H5N 11492 2 38 1 NAP H61A 11492 2 39 1 NAP H62A 11492 2 40 1 NAP H6N 11492 2 41 1 NAP H71N 11492 2 42 1 NAP H72N 11492 2 43 1 NAP H8A 11492 2 44 1 NAP HO2N 11492 2 45 1 NAP HO3A 11492 2 46 1 NAP HO3N 11492 2 47 1 NAP HOA2 11492 2 48 1 NAP HOP2 11492 2 49 1 NAP HOP3 11492 2 50 1 NAP N1A 11492 2 51 1 NAP N1N 11492 2 52 1 NAP N3A 11492 2 53 1 NAP N6A 11492 2 54 1 NAP N7A 11492 2 55 1 NAP N7N 11492 2 56 1 NAP N9A 11492 2 57 1 NAP O1A 11492 2 58 1 NAP O1N 11492 2 59 1 NAP O1X 11492 2 60 1 NAP O2A 11492 2 61 1 NAP O2B 11492 2 62 1 NAP O2D 11492 2 63 1 NAP O2N 11492 2 64 1 NAP O2X 11492 2 65 1 NAP O3 11492 2 66 1 NAP O3B 11492 2 67 1 NAP O3D 11492 2 68 1 NAP O3X 11492 2 69 1 NAP O4B 11492 2 70 1 NAP O4D 11492 2 71 1 NAP O5B 11492 2 72 1 NAP O5D 11492 2 73 1 NAP O7N 11492 2 74 1 NAP P2B 11492 2 75 1 NAP PA 11492 2 76 1 NAP PN 11492 2 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 11492 _Entity.ID 3 _Entity.BMRB_code FOL _Entity.Name 'FOLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 441.397 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FOLIC ACID' BMRB 11492 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 11492 3 FOL 'Three letter code' 11492 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FOL $chem_comp_FOL 11492 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FOL C 11492 3 2 1 FOL C11 11492 3 3 1 FOL C12 11492 3 4 1 FOL C13 11492 3 5 1 FOL C14 11492 3 6 1 FOL C15 11492 3 7 1 FOL C16 11492 3 8 1 FOL C2 11492 3 9 1 FOL C4 11492 3 10 1 FOL C4A 11492 3 11 1 FOL C6 11492 3 12 1 FOL C7 11492 3 13 1 FOL C8A 11492 3 14 1 FOL C9 11492 3 15 1 FOL CA 11492 3 16 1 FOL CB 11492 3 17 1 FOL CD 11492 3 18 1 FOL CG 11492 3 19 1 FOL CT 11492 3 20 1 FOL H12 11492 3 21 1 FOL H13 11492 3 22 1 FOL H15 11492 3 23 1 FOL H16 11492 3 24 1 FOL H7 11492 3 25 1 FOL H91 11492 3 26 1 FOL H92 11492 3 27 1 FOL HA 11492 3 28 1 FOL HB1 11492 3 29 1 FOL HB2 11492 3 30 1 FOL HG1 11492 3 31 1 FOL HG2 11492 3 32 1 FOL HN 11492 3 33 1 FOL HN0 11492 3 34 1 FOL HN1 11492 3 35 1 FOL HN21 11492 3 36 1 FOL HN22 11492 3 37 1 FOL HO2 11492 3 38 1 FOL HOE2 11492 3 39 1 FOL N 11492 3 40 1 FOL N1 11492 3 41 1 FOL N10 11492 3 42 1 FOL N3 11492 3 43 1 FOL N5 11492 3 44 1 FOL N8 11492 3 45 1 FOL NA2 11492 3 46 1 FOL O 11492 3 47 1 FOL O1 11492 3 48 1 FOL O2 11492 3 49 1 FOL O4 11492 3 50 1 FOL OE1 11492 3 51 1 FOL OE2 11492 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 11492 _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 $Dihydrofolate_Reductase_from_E._coli . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 11492 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 11492 _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 $Dihydrofolate_Reductase_from_E._coli . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET22b . . . . . . 11492 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 11492 _Chem_comp.ID NAP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAP _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 76 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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 _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 . _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 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 11492 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 11492 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 11492 NAP 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 11492 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 11492 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 11492 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 11492 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 PA AP . P . . R 0 . . . 1 no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 11492 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 11492 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 11492 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 11492 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 11492 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 11492 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 11492 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 11492 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 11492 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 11492 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 11492 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 11492 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 11492 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 11492 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 11492 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 11492 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 11492 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 11492 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 11492 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 11492 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 11492 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 11492 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 11492 NAP PN PN PN NP . P . . N 0 . . . 1 no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 11492 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 11492 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 11492 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 11492 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 11492 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 11492 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 11492 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 11492 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 11492 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 11492 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 11492 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 11492 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 11492 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 11492 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 11492 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 11492 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 11492 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 11492 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 11492 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 11492 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 11492 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 11492 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 11492 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 11492 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 11492 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 11492 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 11492 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 11492 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 11492 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 11492 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 11492 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 11492 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 11492 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 11492 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 11492 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 11492 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 11492 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 11492 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 11492 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 11492 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 11492 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 11492 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 11492 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 11492 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 11492 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 11492 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 11492 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 11492 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 11492 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 11492 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 11492 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 11492 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 11492 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 . 11492 NAP 2 . SING PA O2A no N 2 . 11492 NAP 3 . SING PA O5B no N 3 . 11492 NAP 4 . SING PA O3 no N 4 . 11492 NAP 5 . SING O2A HOA2 no N 5 . 11492 NAP 6 . SING O5B C5B no N 6 . 11492 NAP 7 . SING C5B C4B no N 7 . 11492 NAP 8 . SING C5B H51A no N 8 . 11492 NAP 9 . SING C5B H52A no N 9 . 11492 NAP 10 . SING C4B O4B no N 10 . 11492 NAP 11 . SING C4B C3B no N 11 . 11492 NAP 12 . SING C4B H4B no N 12 . 11492 NAP 13 . SING O4B C1B no N 13 . 11492 NAP 14 . SING C3B O3B no N 14 . 11492 NAP 15 . SING C3B C2B no N 15 . 11492 NAP 16 . SING C3B H3B no N 16 . 11492 NAP 17 . SING O3B HO3A no N 17 . 11492 NAP 18 . SING C2B O2B no N 18 . 11492 NAP 19 . SING C2B C1B no N 19 . 11492 NAP 20 . SING C2B H2B no N 20 . 11492 NAP 21 . SING O2B P2B no N 21 . 11492 NAP 22 . SING C1B N9A no N 22 . 11492 NAP 23 . SING C1B H1B no N 23 . 11492 NAP 24 . SING N9A C8A yes N 24 . 11492 NAP 25 . SING N9A C4A yes N 25 . 11492 NAP 26 . DOUB C8A N7A yes N 26 . 11492 NAP 27 . SING C8A H8A no N 27 . 11492 NAP 28 . SING N7A C5A yes N 28 . 11492 NAP 29 . SING C5A C6A yes N 29 . 11492 NAP 30 . DOUB C5A C4A yes N 30 . 11492 NAP 31 . SING C6A N6A no N 31 . 11492 NAP 32 . DOUB C6A N1A yes N 32 . 11492 NAP 33 . SING N6A H61A no N 33 . 11492 NAP 34 . SING N6A H62A no N 34 . 11492 NAP 35 . SING N1A C2A yes N 35 . 11492 NAP 36 . DOUB C2A N3A yes N 36 . 11492 NAP 37 . SING C2A H2A no N 37 . 11492 NAP 38 . SING N3A C4A yes N 38 . 11492 NAP 39 . SING O3 PN no N 39 . 11492 NAP 40 . DOUB PN O1N no N 40 . 11492 NAP 41 . SING PN O2N no N 41 . 11492 NAP 42 . SING PN O5D no N 42 . 11492 NAP 43 . SING O5D C5D no N 43 . 11492 NAP 44 . SING C5D C4D no N 44 . 11492 NAP 45 . SING C5D H51N no N 45 . 11492 NAP 46 . SING C5D H52N no N 46 . 11492 NAP 47 . SING C4D O4D no N 47 . 11492 NAP 48 . SING C4D C3D no N 48 . 11492 NAP 49 . SING C4D H4D no N 49 . 11492 NAP 50 . SING O4D C1D no N 50 . 11492 NAP 51 . SING C3D O3D no N 51 . 11492 NAP 52 . SING C3D C2D no N 52 . 11492 NAP 53 . SING C3D H3D no N 53 . 11492 NAP 54 . SING O3D HO3N no N 54 . 11492 NAP 55 . SING C2D O2D no N 55 . 11492 NAP 56 . SING C2D C1D no N 56 . 11492 NAP 57 . SING C2D H2D no N 57 . 11492 NAP 58 . SING O2D HO2N no N 58 . 11492 NAP 59 . SING C1D N1N no N 59 . 11492 NAP 60 . SING C1D H1D no N 60 . 11492 NAP 61 . SING N1N C2N yes N 61 . 11492 NAP 62 . DOUB N1N C6N yes N 62 . 11492 NAP 63 . DOUB C2N C3N yes N 63 . 11492 NAP 64 . SING C2N H2N no N 64 . 11492 NAP 65 . SING C3N C7N no N 65 . 11492 NAP 66 . SING C3N C4N yes N 66 . 11492 NAP 67 . DOUB C7N O7N no N 67 . 11492 NAP 68 . SING C7N N7N no N 68 . 11492 NAP 69 . SING N7N H71N no N 69 . 11492 NAP 70 . SING N7N H72N no N 70 . 11492 NAP 71 . DOUB C4N C5N yes N 71 . 11492 NAP 72 . SING C4N H4N no N 72 . 11492 NAP 73 . SING C5N C6N yes N 73 . 11492 NAP 74 . SING C5N H5N no N 74 . 11492 NAP 75 . SING C6N H6N no N 75 . 11492 NAP 76 . DOUB P2B O1X no N 76 . 11492 NAP 77 . SING P2B O2X no N 77 . 11492 NAP 78 . SING P2B O3X no N 78 . 11492 NAP 79 . SING O2X HOP2 no N 79 . 11492 NAP 80 . SING O3X HOP3 no N 80 . 11492 NAP stop_ save_ save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 11492 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code 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 _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 . _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 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 11492 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 11492 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 11492 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 11492 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 11492 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 11492 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 11492 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 '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11492 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 11492 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 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 11492 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 11492 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 11492 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 11492 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 11492 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 11492 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 11492 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 11492 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 11492 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 11492 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 11492 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 11492 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 11492 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 11492 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 11492 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 11492 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 11492 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 11492 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 11492 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 11492 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 11492 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 11492 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 11492 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 11492 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 11492 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 11492 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 11492 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 11492 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 11492 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 11492 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 11492 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 11492 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 11492 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 11492 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 11492 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 11492 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 11492 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 11492 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 11492 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 11492 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 11492 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 11492 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 11492 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 11492 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 11492 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 11492 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 11492 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 11492 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 11492 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 11492 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 11492 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 . 11492 FOL 2 . SING N1 C8A yes N 2 . 11492 FOL 3 . SING N1 HN1 no N 3 . 11492 FOL 4 . SING C2 NA2 no N 4 . 11492 FOL 5 . DOUB C2 N3 yes N 5 . 11492 FOL 6 . SING NA2 HN21 no N 6 . 11492 FOL 7 . SING NA2 HN22 no N 7 . 11492 FOL 8 . SING N3 C4 yes N 8 . 11492 FOL 9 . DOUB C4 O4 no N 9 . 11492 FOL 10 . SING C4 C4A yes N 10 . 11492 FOL 11 . SING C4A N5 yes N 11 . 11492 FOL 12 . DOUB C4A C8A yes N 12 . 11492 FOL 13 . DOUB N5 C6 yes N 13 . 11492 FOL 14 . SING C6 C7 yes N 14 . 11492 FOL 15 . SING C6 C9 no N 15 . 11492 FOL 16 . DOUB C7 N8 yes N 16 . 11492 FOL 17 . SING C7 H7 no N 17 . 11492 FOL 18 . SING N8 C8A yes N 18 . 11492 FOL 19 . SING C9 N10 no N 19 . 11492 FOL 20 . SING C9 H91 no N 20 . 11492 FOL 21 . SING C9 H92 no N 21 . 11492 FOL 22 . SING N10 C14 no N 22 . 11492 FOL 23 . SING N10 HN0 no N 23 . 11492 FOL 24 . DOUB C11 C12 yes N 24 . 11492 FOL 25 . SING C11 C16 yes N 25 . 11492 FOL 26 . SING C11 C no N 26 . 11492 FOL 27 . SING C12 C13 yes N 27 . 11492 FOL 28 . SING C12 H12 no N 28 . 11492 FOL 29 . DOUB C13 C14 yes N 29 . 11492 FOL 30 . SING C13 H13 no N 30 . 11492 FOL 31 . SING C14 C15 yes N 31 . 11492 FOL 32 . DOUB C15 C16 yes N 32 . 11492 FOL 33 . SING C15 H15 no N 33 . 11492 FOL 34 . SING C16 H16 no N 34 . 11492 FOL 35 . DOUB C O no N 35 . 11492 FOL 36 . SING C N no N 36 . 11492 FOL 37 . SING N CA no N 37 . 11492 FOL 38 . SING N HN no N 38 . 11492 FOL 39 . SING CA CB no N 39 . 11492 FOL 40 . SING CA CT no N 40 . 11492 FOL 41 . SING CA HA no N 41 . 11492 FOL 42 . SING CB CG no N 42 . 11492 FOL 43 . SING CB HB1 no N 43 . 11492 FOL 44 . SING CB HB2 no N 44 . 11492 FOL 45 . SING CG CD no N 45 . 11492 FOL 46 . SING CG HG1 no N 46 . 11492 FOL 47 . SING CG HG2 no N 47 . 11492 FOL 48 . DOUB CD OE1 no N 48 . 11492 FOL 49 . SING CD OE2 no N 49 . 11492 FOL 50 . SING OE2 HOE2 no N 50 . 11492 FOL 51 . DOUB CT O1 no N 51 . 11492 FOL 52 . SING CT O2 no N 52 . 11492 FOL 53 . SING O2 HO2 no N 53 . 11492 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11492 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate Reductase from E. coli' '[U-100% 13C; U-100% 15N]' . . 1 $Dihydrofolate_Reductase_from_E._coli . protein 1 . . mM . . . . 11492 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 11492 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 11492 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 11492 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11492 1 6 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' 'natural abundance' . . . . . . 6 . . mM . . . . 11492 1 7 'FOLIC ACID' 'natural abundance' . . . . . . 10 . . mM . . . . 11492 1 8 H2O . . . . . . solvent 90 . . % . . . . 11492 1 9 D2O . . . . . . solvent 10 . . % . . . . 11492 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11492 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 11492 1 pH 6.8 . pH 11492 1 pressure 1 . atm 11492 1 temperature 308 . K 11492 1 stop_ save_ ############################ # Computer software used # ############################ save_KUJIRA _Software.Sf_category software _Software.Sf_framecode KUJIRA _Software.Entry_ID 11492 _Software.ID 1 _Software.Name Kujira _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID RIKEN . . 11492 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11492 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11492 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11492 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 11492 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 11492 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11492 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11492 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11492 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11492 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11492 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11492 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 11492 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11492 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11492 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11492 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 11492 1 2 '3D CBCA(CO)NH' . . . 11492 1 4 '3D HNCACB' . . . 11492 1 5 '3D HN(CO)CA' . . . 11492 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 55.433 0.300 . 1 . . . . 1 MET CA . 11492 1 2 . 1 1 1 1 MET CB C 13 32.792 0.300 . 1 . . . . 1 MET CB . 11492 1 3 . 1 1 2 2 ILE H H 1 9.429 0.030 . 1 . . . . 2 ILE H . 11492 1 4 . 1 1 2 2 ILE CA C 13 61.634 0.300 . 1 . . . . 2 ILE CA . 11492 1 5 . 1 1 2 2 ILE CB C 13 39.203 0.300 . 1 . . . . 2 ILE CB . 11492 1 6 . 1 1 2 2 ILE N N 15 124.770 0.300 . 1 . . . . 2 ILE N . 11492 1 7 . 1 1 3 3 SER H H 1 9.414 0.030 . 1 . . . . 3 SER H . 11492 1 8 . 1 1 3 3 SER CA C 13 56.449 0.300 . 1 . . . . 3 SER CA . 11492 1 9 . 1 1 3 3 SER CB C 13 65.582 0.300 . 1 . . . . 3 SER CB . 11492 1 10 . 1 1 3 3 SER N N 15 126.161 0.300 . 1 . . . . 3 SER N . 11492 1 11 . 1 1 4 4 LEU H H 1 8.566 0.030 . 1 . . . . 4 LEU H . 11492 1 12 . 1 1 4 4 LEU CA C 13 53.945 0.300 . 1 . . . . 4 LEU CA . 11492 1 13 . 1 1 4 4 LEU CB C 13 44.073 0.300 . 1 . . . . 4 LEU CB . 11492 1 14 . 1 1 4 4 LEU N N 15 121.992 0.300 . 1 . . . . 4 LEU N . 11492 1 15 . 1 1 5 5 ILE H H 1 8.597 0.030 . 1 . . . . 5 ILE H . 11492 1 16 . 1 1 5 5 ILE CA C 13 58.095 0.300 . 1 . . . . 5 ILE CA . 11492 1 17 . 1 1 5 5 ILE CB C 13 43.447 0.300 . 1 . . . . 5 ILE CB . 11492 1 18 . 1 1 5 5 ILE N N 15 120.275 0.300 . 1 . . . . 5 ILE N . 11492 1 19 . 1 1 6 6 ALA H H 1 8.639 0.030 . 1 . . . . 6 ALA H . 11492 1 20 . 1 1 6 6 ALA CA C 13 52.841 0.300 . 1 . . . . 6 ALA CA . 11492 1 21 . 1 1 6 6 ALA N N 15 126.514 0.300 . 1 . . . . 6 ALA N . 11492 1 22 . 1 1 7 7 ALA C C 13 175.250 0.300 . 1 . . . . 7 ALA C . 11492 1 23 . 1 1 7 7 ALA CA C 13 50.739 0.300 . 1 . . . . 7 ALA CA . 11492 1 24 . 1 1 8 8 LEU H H 1 9.154 0.030 . 1 . . . . 8 LEU H . 11492 1 25 . 1 1 8 8 LEU CA C 13 54.137 0.300 . 1 . . . . 8 LEU CA . 11492 1 26 . 1 1 8 8 LEU CB C 13 45.947 0.300 . 1 . . . . 8 LEU CB . 11492 1 27 . 1 1 8 8 LEU N N 15 123.544 0.300 . 1 . . . . 8 LEU N . 11492 1 28 . 1 1 9 9 ALA H H 1 8.513 0.030 . 1 . . . . 9 ALA H . 11492 1 29 . 1 1 9 9 ALA CA C 13 50.055 0.300 . 1 . . . . 9 ALA CA . 11492 1 30 . 1 1 9 9 ALA N N 15 125.853 0.300 . 1 . . . . 9 ALA N . 11492 1 31 . 1 1 10 10 VAL H H 1 7.592 0.030 . 1 . . . . 10 VAL H . 11492 1 32 . 1 1 10 10 VAL CA C 13 65.049 0.300 . 1 . . . . 10 VAL CA . 11492 1 33 . 1 1 10 10 VAL CB C 13 32.092 0.300 . 1 . . . . 10 VAL CB . 11492 1 34 . 1 1 10 10 VAL N N 15 118.190 0.300 . 1 . . . . 10 VAL N . 11492 1 35 . 1 1 11 11 ASP H H 1 9.057 0.030 . 1 . . . . 11 ASP H . 11492 1 36 . 1 1 11 11 ASP CA C 13 56.134 0.300 . 1 . . . . 11 ASP CA . 11492 1 37 . 1 1 11 11 ASP CB C 13 39.308 0.300 . 1 . . . . 11 ASP CB . 11492 1 38 . 1 1 11 11 ASP N N 15 122.777 0.300 . 1 . . . . 11 ASP N . 11492 1 39 . 1 1 12 12 ARG H H 1 8.491 0.030 . 1 . . . . 12 ARG H . 11492 1 40 . 1 1 12 12 ARG CA C 13 57.657 0.300 . 1 . . . . 12 ARG CA . 11492 1 41 . 1 1 12 12 ARG CB C 13 27.783 0.300 . 1 . . . . 12 ARG CB . 11492 1 42 . 1 1 12 12 ARG N N 15 107.402 0.300 . 1 . . . . 12 ARG N . 11492 1 43 . 1 1 13 13 VAL H H 1 7.119 0.030 . 1 . . . . 13 VAL H . 11492 1 44 . 1 1 13 13 VAL CA C 13 65.557 0.300 . 1 . . . . 13 VAL CA . 11492 1 45 . 1 1 13 13 VAL CB C 13 33.073 0.300 . 1 . . . . 13 VAL CB . 11492 1 46 . 1 1 13 13 VAL N N 15 120.745 0.300 . 1 . . . . 13 VAL N . 11492 1 47 . 1 1 15 15 GLY H H 1 7.478 0.030 . 1 . . . . 15 GLY H . 11492 1 48 . 1 1 15 15 GLY CA C 13 46.045 0.300 . 1 . . . . 15 GLY CA . 11492 1 49 . 1 1 15 15 GLY N N 15 110.593 0.300 . 1 . . . . 15 GLY N . 11492 1 50 . 1 1 16 16 MET H H 1 8.537 0.030 . 1 . . . . 16 MET H . 11492 1 51 . 1 1 16 16 MET CA C 13 55.363 0.300 . 1 . . . . 16 MET CA . 11492 1 52 . 1 1 16 16 MET CB C 13 29.606 0.300 . 1 . . . . 16 MET CB . 11492 1 53 . 1 1 16 16 MET N N 15 119.406 0.300 . 1 . . . . 16 MET N . 11492 1 54 . 1 1 18 18 ASN C C 13 173.721 0.300 . 1 . . . . 18 ASN C . 11492 1 55 . 1 1 18 18 ASN CA C 13 54.312 0.300 . 1 . . . . 18 ASN CA . 11492 1 56 . 1 1 18 18 ASN CB C 13 38.818 0.300 . 1 . . . . 18 ASN CB . 11492 1 57 . 1 1 19 19 ALA H H 1 7.726 0.030 . 1 . . . . 19 ALA H . 11492 1 58 . 1 1 19 19 ALA CA C 13 50.844 0.300 . 1 . . . . 19 ALA CA . 11492 1 59 . 1 1 19 19 ALA CB C 13 21.793 0.300 . 1 . . . . 19 ALA CB . 11492 1 60 . 1 1 19 19 ALA N N 15 121.115 0.300 . 1 . . . . 19 ALA N . 11492 1 61 . 1 1 20 20 MET H H 1 8.264 0.030 . 1 . . . . 20 MET H . 11492 1 62 . 1 1 20 20 MET CA C 13 52.385 0.300 . 1 . . . . 20 MET CA . 11492 1 63 . 1 1 20 20 MET N N 15 119.799 0.300 . 1 . . . . 20 MET N . 11492 1 64 . 1 1 23 23 ASN C C 13 172.775 0.300 . 1 . . . . 23 ASN C . 11492 1 65 . 1 1 23 23 ASN CA C 13 53.822 0.300 . 1 . . . . 23 ASN CA . 11492 1 66 . 1 1 23 23 ASN CB C 13 40.219 0.300 . 1 . . . . 23 ASN CB . 11492 1 67 . 1 1 24 24 LEU H H 1 9.518 0.030 . 1 . . . . 24 LEU H . 11492 1 68 . 1 1 24 24 LEU N N 15 125.458 0.300 . 1 . . . . 24 LEU N . 11492 1 69 . 1 1 25 25 PRO C C 13 179.695 0.300 . 1 . . . . 25 PRO C . 11492 1 70 . 1 1 25 25 PRO CA C 13 65.697 0.300 . 1 . . . . 25 PRO CA . 11492 1 71 . 1 1 25 25 PRO CB C 13 31.391 0.300 . 1 . . . . 25 PRO CB . 11492 1 72 . 1 1 26 26 ALA H H 1 9.248 0.030 . 1 . . . . 26 ALA H . 11492 1 73 . 1 1 26 26 ALA CA C 13 55.328 0.300 . 1 . . . . 26 ALA CA . 11492 1 74 . 1 1 26 26 ALA CB C 13 19.585 0.300 . 1 . . . . 26 ALA CB . 11492 1 75 . 1 1 26 26 ALA N N 15 120.320 0.300 . 1 . . . . 26 ALA N . 11492 1 76 . 1 1 27 27 ASP H H 1 7.487 0.030 . 1 . . . . 27 ASP H . 11492 1 77 . 1 1 27 27 ASP CA C 13 56.537 0.300 . 1 . . . . 27 ASP CA . 11492 1 78 . 1 1 27 27 ASP CB C 13 43.898 0.300 . 1 . . . . 27 ASP CB . 11492 1 79 . 1 1 27 27 ASP N N 15 118.475 0.300 . 1 . . . . 27 ASP N . 11492 1 80 . 1 1 28 28 LEU H H 1 7.610 0.030 . 1 . . . . 28 LEU H . 11492 1 81 . 1 1 28 28 LEU CA C 13 57.780 0.300 . 1 . . . . 28 LEU CA . 11492 1 82 . 1 1 28 28 LEU CB C 13 40.639 0.300 . 1 . . . . 28 LEU CB . 11492 1 83 . 1 1 28 28 LEU N N 15 121.622 0.300 . 1 . . . . 28 LEU N . 11492 1 84 . 1 1 29 29 ALA H H 1 7.870 0.030 . 1 . . . . 29 ALA H . 11492 1 85 . 1 1 29 29 ALA CA C 13 55.276 0.300 . 1 . . . . 29 ALA CA . 11492 1 86 . 1 1 29 29 ALA CB C 13 17.834 0.300 . 1 . . . . 29 ALA CB . 11492 1 87 . 1 1 29 29 ALA N N 15 120.802 0.300 . 1 . . . . 29 ALA N . 11492 1 88 . 1 1 30 30 TRP H H 1 7.467 0.030 . 1 . . . . 30 TRP H . 11492 1 89 . 1 1 30 30 TRP CA C 13 60.267 0.300 . 1 . . . . 30 TRP CA . 11492 1 90 . 1 1 30 30 TRP CB C 13 29.535 0.300 . 1 . . . . 30 TRP CB . 11492 1 91 . 1 1 30 30 TRP N N 15 124.168 0.300 . 1 . . . . 30 TRP N . 11492 1 92 . 1 1 31 31 PHE H H 1 9.055 0.030 . 1 . . . . 31 PHE H . 11492 1 93 . 1 1 31 31 PHE CA C 13 61.577 0.300 . 1 . . . . 31 PHE CA . 11492 1 94 . 1 1 31 31 PHE CB C 13 38.012 0.300 . 1 . . . . 31 PHE CB . 11492 1 95 . 1 1 31 31 PHE N N 15 123.524 0.300 . 1 . . . . 31 PHE N . 11492 1 96 . 1 1 32 32 LYS H H 1 8.699 0.030 . 1 . . . . 32 LYS H . 11492 1 97 . 1 1 32 32 LYS CA C 13 60.478 0.300 . 1 . . . . 32 LYS CA . 11492 1 98 . 1 1 32 32 LYS CB C 13 32.793 0.300 . 1 . . . . 32 LYS CB . 11492 1 99 . 1 1 32 32 LYS N N 15 124.291 0.300 . 1 . . . . 32 LYS N . 11492 1 100 . 1 1 33 33 ARG H H 1 8.114 0.030 . 1 . . . . 33 ARG H . 11492 1 101 . 1 1 33 33 ARG CA C 13 59.163 0.300 . 1 . . . . 33 ARG CA . 11492 1 102 . 1 1 33 33 ARG CB C 13 29.955 0.300 . 1 . . . . 33 ARG CB . 11492 1 103 . 1 1 33 33 ARG N N 15 117.228 0.300 . 1 . . . . 33 ARG N . 11492 1 104 . 1 1 34 34 ASN H H 1 7.111 0.030 . 1 . . . . 34 ASN H . 11492 1 105 . 1 1 34 34 ASN CA C 13 54.732 0.300 . 1 . . . . 34 ASN CA . 11492 1 106 . 1 1 34 34 ASN CB C 13 39.343 0.300 . 1 . . . . 34 ASN CB . 11492 1 107 . 1 1 34 34 ASN N N 15 111.573 0.300 . 1 . . . . 34 ASN N . 11492 1 108 . 1 1 35 35 THR H H 1 7.157 0.030 . 1 . . . . 35 THR H . 11492 1 109 . 1 1 35 35 THR CA C 13 62.177 0.300 . 1 . . . . 35 THR CA . 11492 1 110 . 1 1 35 35 THR CB C 13 70.522 0.300 . 1 . . . . 35 THR CB . 11492 1 111 . 1 1 35 35 THR N N 15 107.498 0.300 . 1 . . . . 35 THR N . 11492 1 112 . 1 1 36 36 LEU H H 1 7.514 0.030 . 1 . . . . 36 LEU H . 11492 1 113 . 1 1 36 36 LEU CA C 13 57.203 0.300 . 1 . . . . 36 LEU CA . 11492 1 114 . 1 1 36 36 LEU CB C 13 42.391 0.300 . 1 . . . . 36 LEU CB . 11492 1 115 . 1 1 36 36 LEU N N 15 122.022 0.300 . 1 . . . . 36 LEU N . 11492 1 116 . 1 1 37 37 ASN H H 1 7.943 0.030 . 1 . . . . 37 ASN H . 11492 1 117 . 1 1 37 37 ASN CA C 13 55.048 0.300 . 1 . . . . 37 ASN CA . 11492 1 118 . 1 1 37 37 ASN CB C 13 37.767 0.300 . 1 . . . . 37 ASN CB . 11492 1 119 . 1 1 37 37 ASN N N 15 113.425 0.300 . 1 . . . . 37 ASN N . 11492 1 120 . 1 1 38 38 LYS H H 1 7.899 0.030 . 1 . . . . 38 LYS H . 11492 1 121 . 1 1 38 38 LYS CA C 13 54.347 0.300 . 1 . . . . 38 LYS CA . 11492 1 122 . 1 1 38 38 LYS CB C 13 34.194 0.300 . 1 . . . . 38 LYS CB . 11492 1 123 . 1 1 38 38 LYS N N 15 119.607 0.300 . 1 . . . . 38 LYS N . 11492 1 124 . 1 1 39 39 PRO C C 13 175.959 0.300 . 1 . . . . 39 PRO C . 11492 1 125 . 1 1 39 39 PRO CA C 13 62.369 0.300 . 1 . . . . 39 PRO CA . 11492 1 126 . 1 1 39 39 PRO CB C 13 32.232 0.300 . 1 . . . . 39 PRO CB . 11492 1 127 . 1 1 40 40 VAL H H 1 8.762 0.030 . 1 . . . . 40 VAL H . 11492 1 128 . 1 1 40 40 VAL CA C 13 56.922 0.300 . 1 . . . . 40 VAL CA . 11492 1 129 . 1 1 40 40 VAL CB C 13 34.229 0.300 . 1 . . . . 40 VAL CB . 11492 1 130 . 1 1 40 40 VAL N N 15 113.509 0.300 . 1 . . . . 40 VAL N . 11492 1 131 . 1 1 41 41 ILE H H 1 8.520 0.030 . 1 . . . . 41 ILE H . 11492 1 132 . 1 1 41 41 ILE CA C 13 59.934 0.300 . 1 . . . . 41 ILE CA . 11492 1 133 . 1 1 41 41 ILE CB C 13 40.429 0.300 . 1 . . . . 41 ILE CB . 11492 1 134 . 1 1 41 41 ILE N N 15 121.926 0.300 . 1 . . . . 41 ILE N . 11492 1 135 . 1 1 42 42 MET H H 1 9.066 0.030 . 1 . . . . 42 MET H . 11492 1 136 . 1 1 42 42 MET CA C 13 52.461 0.300 . 1 . . . . 42 MET CA . 11492 1 137 . 1 1 42 42 MET CB C 13 40.541 0.300 . 1 . . . . 42 MET CB . 11492 1 138 . 1 1 42 42 MET N N 15 123.795 0.300 . 1 . . . . 42 MET N . 11492 1 139 . 1 1 43 43 GLY H H 1 9.197 0.030 . 1 . . . . 43 GLY H . 11492 1 140 . 1 1 43 43 GLY CA C 13 44.288 0.300 . 1 . . . . 43 GLY CA . 11492 1 141 . 1 1 43 43 GLY N N 15 105.869 0.300 . 1 . . . . 43 GLY N . 11492 1 142 . 1 1 44 44 ARG H H 1 7.655 0.030 . 1 . . . . 44 ARG H . 11492 1 143 . 1 1 44 44 ARG CA C 13 61.073 0.300 . 1 . . . . 44 ARG CA . 11492 1 144 . 1 1 44 44 ARG CB C 13 30.803 0.300 . 1 . . . . 44 ARG CB . 11492 1 145 . 1 1 44 44 ARG N N 15 118.959 0.300 . 1 . . . . 44 ARG N . 11492 1 146 . 1 1 45 45 HIS H H 1 7.483 0.030 . 1 . . . . 45 HIS H . 11492 1 147 . 1 1 45 45 HIS CA C 13 58.341 0.300 . 1 . . . . 45 HIS CA . 11492 1 148 . 1 1 45 45 HIS CB C 13 33.509 0.300 . 1 . . . . 45 HIS CB . 11492 1 149 . 1 1 45 45 HIS N N 15 113.453 0.300 . 1 . . . . 45 HIS N . 11492 1 150 . 1 1 46 46 THR C C 13 176.180 0.300 . 1 . . . . 46 THR C . 11492 1 151 . 1 1 47 47 TRP H H 1 8.421 0.030 . 1 . . . . 47 TRP H . 11492 1 152 . 1 1 47 47 TRP CA C 13 60.090 0.300 . 1 . . . . 47 TRP CA . 11492 1 153 . 1 1 47 47 TRP CB C 13 29.902 0.300 . 1 . . . . 47 TRP CB . 11492 1 154 . 1 1 47 47 TRP N N 15 124.247 0.300 . 1 . . . . 47 TRP N . 11492 1 155 . 1 1 48 48 GLU H H 1 8.230 0.030 . 1 . . . . 48 GLU H . 11492 1 156 . 1 1 48 48 GLU CA C 13 59.146 0.300 . 1 . . . . 48 GLU CA . 11492 1 157 . 1 1 48 48 GLU CB C 13 29.413 0.300 . 1 . . . . 48 GLU CB . 11492 1 158 . 1 1 48 48 GLU N N 15 118.049 0.300 . 1 . . . . 48 GLU N . 11492 1 159 . 1 1 49 49 SER H H 1 7.750 0.030 . 1 . . . . 49 SER H . 11492 1 160 . 1 1 49 49 SER CA C 13 60.618 0.300 . 1 . . . . 49 SER CA . 11492 1 161 . 1 1 49 49 SER CB C 13 63.550 0.300 . 1 . . . . 49 SER CB . 11492 1 162 . 1 1 49 49 SER N N 15 114.028 0.300 . 1 . . . . 49 SER N . 11492 1 163 . 1 1 50 50 ILE H H 1 7.591 0.030 . 1 . . . . 50 ILE H . 11492 1 164 . 1 1 50 50 ILE CA C 13 64.997 0.300 . 1 . . . . 50 ILE CA . 11492 1 165 . 1 1 50 50 ILE CB C 13 38.993 0.300 . 1 . . . . 50 ILE CB . 11492 1 166 . 1 1 50 50 ILE N N 15 123.106 0.300 . 1 . . . . 50 ILE N . 11492 1 167 . 1 1 51 51 GLY H H 1 7.586 0.030 . 1 . . . . 51 GLY H . 11492 1 168 . 1 1 51 51 GLY CA C 13 46.010 0.300 . 1 . . . . 51 GLY CA . 11492 1 169 . 1 1 51 51 GLY N N 15 104.642 0.300 . 1 . . . . 51 GLY N . 11492 1 170 . 1 1 52 52 ARG H H 1 6.829 0.030 . 1 . . . . 52 ARG H . 11492 1 171 . 1 1 52 52 ARG CA C 13 53.366 0.300 . 1 . . . . 52 ARG CA . 11492 1 172 . 1 1 52 52 ARG CB C 13 29.326 0.300 . 1 . . . . 52 ARG CB . 11492 1 173 . 1 1 52 52 ARG N N 15 116.760 0.300 . 1 . . . . 52 ARG N . 11492 1 174 . 1 1 53 53 PRO C C 13 177.188 0.300 . 1 . . . . 53 PRO C . 11492 1 175 . 1 1 53 53 PRO CA C 13 62.054 0.300 . 1 . . . . 53 PRO CA . 11492 1 176 . 1 1 53 53 PRO CB C 13 31.882 0.300 . 1 . . . . 53 PRO CB . 11492 1 177 . 1 1 54 54 LEU H H 1 9.457 0.030 . 1 . . . . 54 LEU H . 11492 1 178 . 1 1 54 54 LEU CA C 13 52.245 0.300 . 1 . . . . 54 LEU CA . 11492 1 179 . 1 1 54 54 LEU CB C 13 40.850 0.300 . 1 . . . . 54 LEU CB . 11492 1 180 . 1 1 54 54 LEU N N 15 126.356 0.300 . 1 . . . . 54 LEU N . 11492 1 181 . 1 1 56 56 GLY C C 13 173.169 0.300 . 1 . . . . 56 GLY C . 11492 1 182 . 1 1 56 56 GLY CA C 13 46.780 0.300 . 1 . . . . 56 GLY CA . 11492 1 183 . 1 1 57 57 ARG H H 1 7.273 0.030 . 1 . . . . 57 ARG H . 11492 1 184 . 1 1 57 57 ARG CA C 13 54.627 0.300 . 1 . . . . 57 ARG CA . 11492 1 185 . 1 1 57 57 ARG CB C 13 36.015 0.300 . 1 . . . . 57 ARG CB . 11492 1 186 . 1 1 57 57 ARG N N 15 118.324 0.300 . 1 . . . . 57 ARG N . 11492 1 187 . 1 1 58 58 LYS H H 1 7.405 0.030 . 1 . . . . 58 LYS H . 11492 1 188 . 1 1 58 58 LYS CA C 13 56.239 0.300 . 1 . . . . 58 LYS CA . 11492 1 189 . 1 1 58 58 LYS CB C 13 32.617 0.300 . 1 . . . . 58 LYS CB . 11492 1 190 . 1 1 58 58 LYS N N 15 123.424 0.300 . 1 . . . . 58 LYS N . 11492 1 191 . 1 1 59 59 ASN H H 1 9.240 0.030 . 1 . . . . 59 ASN H . 11492 1 192 . 1 1 59 59 ASN CA C 13 53.752 0.300 . 1 . . . . 59 ASN CA . 11492 1 193 . 1 1 59 59 ASN CB C 13 40.639 0.300 . 1 . . . . 59 ASN CB . 11492 1 194 . 1 1 59 59 ASN N N 15 126.899 0.300 . 1 . . . . 59 ASN N . 11492 1 195 . 1 1 60 60 ILE H H 1 8.798 0.030 . 1 . . . . 60 ILE H . 11492 1 196 . 1 1 60 60 ILE CA C 13 60.618 0.300 . 1 . . . . 60 ILE CA . 11492 1 197 . 1 1 60 60 ILE CB C 13 27.328 0.300 . 1 . . . . 60 ILE CB . 11492 1 198 . 1 1 60 60 ILE N N 15 126.490 0.300 . 1 . . . . 60 ILE N . 11492 1 199 . 1 1 61 61 ILE CA C 13 58.936 0.300 . 1 . . . . 61 ILE CA . 11492 1 200 . 1 1 61 61 ILE CB C 13 28.378 0.300 . 1 . . . . 61 ILE CB . 11492 1 201 . 1 1 62 62 LEU H H 1 8.392 0.030 . 1 . . . . 62 LEU H . 11492 1 202 . 1 1 62 62 LEU CA C 13 53.453 0.300 . 1 . . . . 62 LEU CA . 11492 1 203 . 1 1 62 62 LEU CB C 13 42.882 0.300 . 1 . . . . 62 LEU CB . 11492 1 204 . 1 1 62 62 LEU N N 15 127.578 0.300 . 1 . . . . 62 LEU N . 11492 1 205 . 1 1 63 63 SER H H 1 8.370 0.030 . 1 . . . . 63 SER H . 11492 1 206 . 1 1 63 63 SER CA C 13 58.166 0.300 . 1 . . . . 63 SER CA . 11492 1 207 . 1 1 63 63 SER N N 15 115.511 0.300 . 1 . . . . 63 SER N . 11492 1 208 . 1 1 64 64 SER C C 13 175.139 0.300 . 1 . . . . 64 SER C . 11492 1 209 . 1 1 64 64 SER CA C 13 60.618 0.300 . 1 . . . . 64 SER CA . 11492 1 210 . 1 1 65 65 GLN H H 1 8.711 0.030 . 1 . . . . 65 GLN H . 11492 1 211 . 1 1 65 65 GLN CA C 13 53.156 0.300 . 1 . . . . 65 GLN CA . 11492 1 212 . 1 1 65 65 GLN CB C 13 30.480 0.300 . 1 . . . . 65 GLN CB . 11492 1 213 . 1 1 65 65 GLN N N 15 122.820 0.300 . 1 . . . . 65 GLN N . 11492 1 214 . 1 1 69 69 ASP C C 13 177.409 0.300 . 1 . . . . 69 ASP C . 11492 1 215 . 1 1 69 69 ASP CA C 13 55.503 0.300 . 1 . . . . 69 ASP CA . 11492 1 216 . 1 1 69 69 ASP CB C 13 40.850 0.300 . 1 . . . . 69 ASP CB . 11492 1 217 . 1 1 70 70 ARG H H 1 9.060 0.030 . 1 . . . . 70 ARG H . 11492 1 218 . 1 1 70 70 ARG CA C 13 57.579 0.300 . 1 . . . . 70 ARG CA . 11492 1 219 . 1 1 70 70 ARG CB C 13 40.780 0.300 . 1 . . . . 70 ARG CB . 11492 1 220 . 1 1 70 70 ARG N N 15 118.846 0.300 . 1 . . . . 70 ARG N . 11492 1 221 . 1 1 71 71 VAL H H 1 7.315 0.030 . 1 . . . . 71 VAL H . 11492 1 222 . 1 1 71 71 VAL CA C 13 58.968 0.300 . 1 . . . . 71 VAL CA . 11492 1 223 . 1 1 71 71 VAL CB C 13 42.041 0.300 . 1 . . . . 71 VAL CB . 11492 1 224 . 1 1 71 71 VAL N N 15 110.030 0.300 . 1 . . . . 71 VAL N . 11492 1 225 . 1 1 75 75 LYS H H 1 8.394 0.030 . 1 . . . . 75 LYS H . 11492 1 226 . 1 1 75 75 LYS CA C 13 55.695 0.300 . 1 . . . . 75 LYS CA . 11492 1 227 . 1 1 75 75 LYS CB C 13 33.563 0.300 . 1 . . . . 75 LYS CB . 11492 1 228 . 1 1 75 75 LYS N N 15 116.961 0.300 . 1 . . . . 75 LYS N . 11492 1 229 . 1 1 76 76 SER H H 1 7.219 0.030 . 1 . . . . 76 SER H . 11492 1 230 . 1 1 76 76 SER CA C 13 57.080 0.300 . 1 . . . . 76 SER CA . 11492 1 231 . 1 1 76 76 SER CB C 13 66.037 0.300 . 1 . . . . 76 SER CB . 11492 1 232 . 1 1 76 76 SER N N 15 109.568 0.300 . 1 . . . . 76 SER N . 11492 1 233 . 1 1 77 77 VAL H H 1 8.901 0.030 . 1 . . . . 77 VAL H . 11492 1 234 . 1 1 77 77 VAL CA C 13 67.362 0.300 . 1 . . . . 77 VAL CA . 11492 1 235 . 1 1 77 77 VAL CB C 13 31.826 0.300 . 1 . . . . 77 VAL CB . 11492 1 236 . 1 1 77 77 VAL N N 15 122.773 0.300 . 1 . . . . 77 VAL N . 11492 1 237 . 1 1 78 78 ASP H H 1 8.392 0.030 . 1 . . . . 78 ASP H . 11492 1 238 . 1 1 78 78 ASP CA C 13 57.832 0.300 . 1 . . . . 78 ASP CA . 11492 1 239 . 1 1 78 78 ASP CB C 13 40.430 0.300 . 1 . . . . 78 ASP CB . 11492 1 240 . 1 1 78 78 ASP N N 15 118.092 0.300 . 1 . . . . 78 ASP N . 11492 1 241 . 1 1 79 79 GLU H H 1 7.891 0.030 . 1 . . . . 79 GLU H . 11492 1 242 . 1 1 79 79 GLU CA C 13 59.251 0.300 . 1 . . . . 79 GLU CA . 11492 1 243 . 1 1 79 79 GLU CB C 13 30.866 0.300 . 1 . . . . 79 GLU CB . 11492 1 244 . 1 1 79 79 GLU N N 15 120.742 0.300 . 1 . . . . 79 GLU N . 11492 1 245 . 1 1 80 80 ALA H H 1 8.180 0.030 . 1 . . . . 80 ALA H . 11492 1 246 . 1 1 80 80 ALA CA C 13 55.626 0.300 . 1 . . . . 80 ALA CA . 11492 1 247 . 1 1 80 80 ALA CB C 13 18.289 0.300 . 1 . . . . 80 ALA CB . 11492 1 248 . 1 1 80 80 ALA N N 15 122.526 0.300 . 1 . . . . 80 ALA N . 11492 1 249 . 1 1 81 81 ILE H H 1 7.949 0.030 . 1 . . . . 81 ILE H . 11492 1 250 . 1 1 81 81 ILE CA C 13 65.540 0.300 . 1 . . . . 81 ILE CA . 11492 1 251 . 1 1 81 81 ILE CB C 13 38.573 0.300 . 1 . . . . 81 ILE CB . 11492 1 252 . 1 1 81 81 ILE N N 15 115.870 0.300 . 1 . . . . 81 ILE N . 11492 1 253 . 1 1 82 82 ALA H H 1 8.109 0.030 . 1 . . . . 82 ALA H . 11492 1 254 . 1 1 82 82 ALA CA C 13 55.293 0.300 . 1 . . . . 82 ALA CA . 11492 1 255 . 1 1 82 82 ALA CB C 13 18.184 0.300 . 1 . . . . 82 ALA CB . 11492 1 256 . 1 1 82 82 ALA N N 15 124.236 0.300 . 1 . . . . 82 ALA N . 11492 1 257 . 1 1 83 83 ALA H H 1 8.079 0.030 . 1 . . . . 83 ALA H . 11492 1 258 . 1 1 83 83 ALA CA C 13 53.910 0.300 . 1 . . . . 83 ALA CA . 11492 1 259 . 1 1 83 83 ALA CB C 13 18.465 0.300 . 1 . . . . 83 ALA CB . 11492 1 260 . 1 1 83 83 ALA N N 15 119.445 0.300 . 1 . . . . 83 ALA N . 11492 1 261 . 1 1 84 84 CYS H H 1 7.418 0.030 . 1 . . . . 84 CYS H . 11492 1 262 . 1 1 84 84 CYS CA C 13 61.809 0.300 . 1 . . . . 84 CYS CA . 11492 1 263 . 1 1 84 84 CYS CB C 13 28.379 0.300 . 1 . . . . 84 CYS CB . 11492 1 264 . 1 1 84 84 CYS N N 15 114.560 0.300 . 1 . . . . 84 CYS N . 11492 1 265 . 1 1 85 85 GLY H H 1 7.242 0.030 . 1 . . . . 85 GLY H . 11492 1 266 . 1 1 85 85 GLY CA C 13 45.397 0.300 . 1 . . . . 85 GLY CA . 11492 1 267 . 1 1 85 85 GLY N N 15 103.379 0.300 . 1 . . . . 85 GLY N . 11492 1 268 . 1 1 86 86 ASP H H 1 8.510 0.030 . 1 . . . . 86 ASP H . 11492 1 269 . 1 1 86 86 ASP CA C 13 53.629 0.300 . 1 . . . . 86 ASP CA . 11492 1 270 . 1 1 86 86 ASP CB C 13 39.904 0.300 . 1 . . . . 86 ASP CB . 11492 1 271 . 1 1 86 86 ASP N N 15 122.648 0.300 . 1 . . . . 86 ASP N . 11492 1 272 . 1 1 87 87 VAL H H 1 7.224 0.030 . 1 . . . . 87 VAL H . 11492 1 273 . 1 1 87 87 VAL CA C 13 58.516 0.300 . 1 . . . . 87 VAL CA . 11492 1 274 . 1 1 87 87 VAL CB C 13 32.442 0.300 . 1 . . . . 87 VAL CB . 11492 1 275 . 1 1 87 87 VAL N N 15 114.468 0.300 . 1 . . . . 87 VAL N . 11492 1 276 . 1 1 88 88 PRO C C 13 177.850 0.300 . 1 . . . . 88 PRO C . 11492 1 277 . 1 1 88 88 PRO CA C 13 64.892 0.300 . 1 . . . . 88 PRO CA . 11492 1 278 . 1 1 88 88 PRO CB C 13 32.302 0.300 . 1 . . . . 88 PRO CB . 11492 1 279 . 1 1 89 89 GLU H H 1 7.739 0.030 . 1 . . . . 89 GLU H . 11492 1 280 . 1 1 89 89 GLU CA C 13 56.011 0.300 . 1 . . . . 89 GLU CA . 11492 1 281 . 1 1 89 89 GLU CB C 13 33.073 0.300 . 1 . . . . 89 GLU CB . 11492 1 282 . 1 1 89 89 GLU N N 15 117.022 0.300 . 1 . . . . 89 GLU N . 11492 1 283 . 1 1 90 90 ILE H H 1 8.780 0.030 . 1 . . . . 90 ILE H . 11492 1 284 . 1 1 90 90 ILE CA C 13 61.318 0.300 . 1 . . . . 90 ILE CA . 11492 1 285 . 1 1 90 90 ILE CB C 13 41.410 0.300 . 1 . . . . 90 ILE CB . 11492 1 286 . 1 1 90 90 ILE N N 15 130.160 0.300 . 1 . . . . 90 ILE N . 11492 1 287 . 1 1 91 91 MET H H 1 7.908 0.030 . 1 . . . . 91 MET H . 11492 1 288 . 1 1 91 91 MET CA C 13 51.948 0.300 . 1 . . . . 91 MET CA . 11492 1 289 . 1 1 91 91 MET CB C 13 30.621 0.300 . 1 . . . . 91 MET CB . 11492 1 290 . 1 1 91 91 MET N N 15 121.963 0.300 . 1 . . . . 91 MET N . 11492 1 291 . 1 1 92 92 VAL H H 1 9.388 0.030 . 1 . . . . 92 VAL H . 11492 1 292 . 1 1 92 92 VAL CA C 13 62.282 0.300 . 1 . . . . 92 VAL CA . 11492 1 293 . 1 1 92 92 VAL CB C 13 31.493 0.300 . 1 . . . . 92 VAL CB . 11492 1 294 . 1 1 92 92 VAL N N 15 125.096 0.300 . 1 . . . . 92 VAL N . 11492 1 295 . 1 1 93 93 ILE H H 1 8.976 0.030 . 1 . . . . 93 ILE H . 11492 1 296 . 1 1 93 93 ILE CA C 13 60.846 0.300 . 1 . . . . 93 ILE CA . 11492 1 297 . 1 1 93 93 ILE CB C 13 31.531 0.300 . 1 . . . . 93 ILE CB . 11492 1 298 . 1 1 93 93 ILE N N 15 119.646 0.300 . 1 . . . . 93 ILE N . 11492 1 299 . 1 1 94 94 GLY H H 1 6.214 0.030 . 1 . . . . 94 GLY H . 11492 1 300 . 1 1 94 94 GLY CA C 13 46.815 0.300 . 1 . . . . 94 GLY CA . 11492 1 301 . 1 1 94 94 GLY N N 15 103.238 0.300 . 1 . . . . 94 GLY N . 11492 1 302 . 1 1 95 95 GLY H H 1 8.172 0.030 . 1 . . . . 95 GLY H . 11492 1 303 . 1 1 95 95 GLY CA C 13 46.850 0.300 . 1 . . . . 95 GLY CA . 11492 1 304 . 1 1 95 95 GLY N N 15 111.944 0.300 . 1 . . . . 95 GLY N . 11492 1 305 . 1 1 96 96 GLY C C 13 175.013 0.300 . 1 . . . . 96 GLY C . 11492 1 306 . 1 1 96 96 GLY CA C 13 49.373 0.300 . 1 . . . . 96 GLY CA . 11492 1 307 . 1 1 97 97 ARG H H 1 9.308 0.030 . 1 . . . . 97 ARG H . 11492 1 308 . 1 1 97 97 ARG CA C 13 58.463 0.300 . 1 . . . . 97 ARG CA . 11492 1 309 . 1 1 97 97 ARG CB C 13 29.815 0.300 . 1 . . . . 97 ARG CB . 11492 1 310 . 1 1 97 97 ARG N N 15 122.315 0.300 . 1 . . . . 97 ARG N . 11492 1 311 . 1 1 98 98 VAL H H 1 7.309 0.030 . 1 . . . . 98 VAL H . 11492 1 312 . 1 1 98 98 VAL CA C 13 68.079 0.300 . 1 . . . . 98 VAL CA . 11492 1 313 . 1 1 98 98 VAL CB C 13 31.952 0.300 . 1 . . . . 98 VAL CB . 11492 1 314 . 1 1 98 98 VAL N N 15 122.213 0.300 . 1 . . . . 98 VAL N . 11492 1 315 . 1 1 99 99 TYR H H 1 9.558 0.030 . 1 . . . . 99 TYR H . 11492 1 316 . 1 1 99 99 TYR CA C 13 60.478 0.300 . 1 . . . . 99 TYR CA . 11492 1 317 . 1 1 99 99 TYR CB C 13 38.047 0.300 . 1 . . . . 99 TYR CB . 11492 1 318 . 1 1 99 99 TYR N N 15 119.721 0.300 . 1 . . . . 99 TYR N . 11492 1 319 . 1 1 100 100 GLU H H 1 8.096 0.030 . 1 . . . . 100 GLU H . 11492 1 320 . 1 1 100 100 GLU CA C 13 60.197 0.300 . 1 . . . . 100 GLU CA . 11492 1 321 . 1 1 100 100 GLU CB C 13 29.990 0.300 . 1 . . . . 100 GLU CB . 11492 1 322 . 1 1 100 100 GLU N N 15 116.193 0.300 . 1 . . . . 100 GLU N . 11492 1 323 . 1 1 101 101 GLN H H 1 7.247 0.030 . 1 . . . . 101 GLN H . 11492 1 324 . 1 1 101 101 GLN CA C 13 58.270 0.300 . 1 . . . . 101 GLN CA . 11492 1 325 . 1 1 101 101 GLN CB C 13 32.477 0.300 . 1 . . . . 101 GLN CB . 11492 1 326 . 1 1 101 101 GLN N N 15 114.367 0.300 . 1 . . . . 101 GLN N . 11492 1 327 . 1 1 102 102 PHE H H 1 7.993 0.030 . 1 . . . . 102 PHE H . 11492 1 328 . 1 1 102 102 PHE CA C 13 60.460 0.300 . 1 . . . . 102 PHE CA . 11492 1 329 . 1 1 102 102 PHE CB C 13 41.866 0.300 . 1 . . . . 102 PHE CB . 11492 1 330 . 1 1 102 102 PHE N N 15 113.298 0.300 . 1 . . . . 102 PHE N . 11492 1 331 . 1 1 103 103 LEU H H 1 8.383 0.030 . 1 . . . . 103 LEU H . 11492 1 332 . 1 1 103 103 LEU CA C 13 60.933 0.300 . 1 . . . . 103 LEU CA . 11492 1 333 . 1 1 103 103 LEU CB C 13 38.958 0.300 . 1 . . . . 103 LEU CB . 11492 1 334 . 1 1 103 103 LEU N N 15 123.664 0.300 . 1 . . . . 103 LEU N . 11492 1 335 . 1 1 104 104 PRO C C 13 177.425 0.300 . 1 . . . . 104 PRO C . 11492 1 336 . 1 1 104 104 PRO CA C 13 65.633 0.300 . 1 . . . . 104 PRO CA . 11492 1 337 . 1 1 104 104 PRO CB C 13 31.574 0.300 . 1 . . . . 104 PRO CB . 11492 1 338 . 1 1 105 105 LYS H H 1 7.446 0.030 . 1 . . . . 105 LYS H . 11492 1 339 . 1 1 105 105 LYS CA C 13 55.477 0.300 . 1 . . . . 105 LYS CA . 11492 1 340 . 1 1 105 105 LYS CB C 13 34.825 0.300 . 1 . . . . 105 LYS CB . 11492 1 341 . 1 1 105 105 LYS N N 15 112.880 0.300 . 1 . . . . 105 LYS N . 11492 1 342 . 1 1 106 106 ALA H H 1 7.954 0.030 . 1 . . . . 106 ALA H . 11492 1 343 . 1 1 106 106 ALA CA C 13 52.578 0.300 . 1 . . . . 106 ALA CA . 11492 1 344 . 1 1 106 106 ALA CB C 13 21.337 0.300 . 1 . . . . 106 ALA CB . 11492 1 345 . 1 1 106 106 ALA N N 15 122.417 0.300 . 1 . . . . 106 ALA N . 11492 1 346 . 1 1 107 107 GLN H H 1 9.239 0.030 . 1 . . . . 107 GLN H . 11492 1 347 . 1 1 107 107 GLN CA C 13 55.941 0.300 . 1 . . . . 107 GLN CA . 11492 1 348 . 1 1 107 107 GLN CB C 13 31.812 0.300 . 1 . . . . 107 GLN CB . 11492 1 349 . 1 1 107 107 GLN N N 15 118.501 0.300 . 1 . . . . 107 GLN N . 11492 1 350 . 1 1 108 108 LYS H H 1 7.813 0.030 . 1 . . . . 108 LYS H . 11492 1 351 . 1 1 108 108 LYS CA C 13 56.221 0.300 . 1 . . . . 108 LYS CA . 11492 1 352 . 1 1 108 108 LYS CB C 13 37.101 0.300 . 1 . . . . 108 LYS CB . 11492 1 353 . 1 1 108 108 LYS N N 15 120.748 0.300 . 1 . . . . 108 LYS N . 11492 1 354 . 1 1 109 109 LEU H H 1 9.041 0.030 . 1 . . . . 109 LEU H . 11492 1 355 . 1 1 109 109 LEU CA C 13 53.156 0.300 . 1 . . . . 109 LEU CA . 11492 1 356 . 1 1 109 109 LEU CB C 13 44.633 0.300 . 1 . . . . 109 LEU CB . 11492 1 357 . 1 1 109 109 LEU N N 15 122.131 0.300 . 1 . . . . 109 LEU N . 11492 1 358 . 1 1 110 110 TYR H H 1 9.478 0.030 . 1 . . . . 110 TYR H . 11492 1 359 . 1 1 110 110 TYR CA C 13 56.029 0.300 . 1 . . . . 110 TYR CA . 11492 1 360 . 1 1 110 110 TYR CB C 13 38.538 0.300 . 1 . . . . 110 TYR CB . 11492 1 361 . 1 1 110 110 TYR N N 15 122.537 0.300 . 1 . . . . 110 TYR N . 11492 1 362 . 1 1 111 111 LEU H H 1 9.612 0.030 . 1 . . . . 111 LEU H . 11492 1 363 . 1 1 111 111 LEU CA C 13 52.946 0.300 . 1 . . . . 111 LEU CA . 11492 1 364 . 1 1 111 111 LEU CB C 13 44.738 0.300 . 1 . . . . 111 LEU CB . 11492 1 365 . 1 1 111 111 LEU N N 15 123.600 0.300 . 1 . . . . 111 LEU N . 11492 1 366 . 1 1 112 112 THR H H 1 8.295 0.030 . 1 . . . . 112 THR H . 11492 1 367 . 1 1 112 112 THR CA C 13 60.109 0.300 . 1 . . . . 112 THR CA . 11492 1 368 . 1 1 112 112 THR CB C 13 69.155 0.300 . 1 . . . . 112 THR CB . 11492 1 369 . 1 1 112 112 THR N N 15 118.035 0.300 . 1 . . . . 112 THR N . 11492 1 370 . 1 1 113 113 HIS H H 1 9.238 0.030 . 1 . . . . 113 HIS H . 11492 1 371 . 1 1 113 113 HIS CA C 13 54.838 0.300 . 1 . . . . 113 HIS CA . 11492 1 372 . 1 1 113 113 HIS CB C 13 30.340 0.300 . 1 . . . . 113 HIS CB . 11492 1 373 . 1 1 113 113 HIS N N 15 126.627 0.300 . 1 . . . . 113 HIS N . 11492 1 374 . 1 1 114 114 ILE H H 1 9.118 0.030 . 1 . . . . 114 ILE H . 11492 1 375 . 1 1 114 114 ILE CA C 13 60.916 0.300 . 1 . . . . 114 ILE CA . 11492 1 376 . 1 1 114 114 ILE CB C 13 39.519 0.300 . 1 . . . . 114 ILE CB . 11492 1 377 . 1 1 114 114 ILE N N 15 127.444 0.300 . 1 . . . . 114 ILE N . 11492 1 378 . 1 1 115 115 ASP H H 1 8.328 0.030 . 1 . . . . 115 ASP H . 11492 1 379 . 1 1 115 115 ASP CA C 13 53.681 0.300 . 1 . . . . 115 ASP CA . 11492 1 380 . 1 1 115 115 ASP CB C 13 38.678 0.300 . 1 . . . . 115 ASP CB . 11492 1 381 . 1 1 115 115 ASP N N 15 130.156 0.300 . 1 . . . . 115 ASP N . 11492 1 382 . 1 1 116 116 ALA H H 1 7.776 0.030 . 1 . . . . 116 ALA H . 11492 1 383 . 1 1 116 116 ALA CA C 13 51.404 0.300 . 1 . . . . 116 ALA CA . 11492 1 384 . 1 1 116 116 ALA CB C 13 20.882 0.300 . 1 . . . . 116 ALA CB . 11492 1 385 . 1 1 116 116 ALA N N 15 124.471 0.300 . 1 . . . . 116 ALA N . 11492 1 386 . 1 1 117 117 GLU H H 1 8.544 0.030 . 1 . . . . 117 GLU H . 11492 1 387 . 1 1 117 117 GLU CA C 13 55.573 0.300 . 1 . . . . 117 GLU CA . 11492 1 388 . 1 1 117 117 GLU CB C 13 29.464 0.300 . 1 . . . . 117 GLU CB . 11492 1 389 . 1 1 117 117 GLU N N 15 124.149 0.300 . 1 . . . . 117 GLU N . 11492 1 390 . 1 1 118 118 VAL H H 1 8.163 0.030 . 1 . . . . 118 VAL H . 11492 1 391 . 1 1 118 118 VAL CA C 13 58.865 0.300 . 1 . . . . 118 VAL CA . 11492 1 392 . 1 1 118 118 VAL CB C 13 35.627 0.300 . 1 . . . . 118 VAL CB . 11492 1 393 . 1 1 118 118 VAL N N 15 119.194 0.300 . 1 . . . . 118 VAL N . 11492 1 394 . 1 1 119 119 GLU H H 1 8.369 0.030 . 1 . . . . 119 GLU H . 11492 1 395 . 1 1 119 119 GLU CA C 13 56.449 0.300 . 1 . . . . 119 GLU CA . 11492 1 396 . 1 1 119 119 GLU CB C 13 30.270 0.300 . 1 . . . . 119 GLU CB . 11492 1 397 . 1 1 119 119 GLU N N 15 124.255 0.300 . 1 . . . . 119 GLU N . 11492 1 398 . 1 1 120 120 GLY H H 1 8.349 0.030 . 1 . . . . 120 GLY H . 11492 1 399 . 1 1 120 120 GLY CA C 13 45.953 0.300 . 1 . . . . 120 GLY CA . 11492 1 400 . 1 1 120 120 GLY N N 15 107.000 0.300 . 1 . . . . 120 GLY N . 11492 1 401 . 1 1 121 121 ASP H H 1 8.553 0.030 . 1 . . . . 121 ASP H . 11492 1 402 . 1 1 121 121 ASP CA C 13 52.724 0.300 . 1 . . . . 121 ASP CA . 11492 1 403 . 1 1 121 121 ASP CB C 13 42.189 0.300 . 1 . . . . 121 ASP CB . 11492 1 404 . 1 1 121 121 ASP N N 15 116.518 0.300 . 1 . . . . 121 ASP N . 11492 1 405 . 1 1 122 122 THR H H 1 7.465 0.030 . 1 . . . . 122 THR H . 11492 1 406 . 1 1 122 122 THR CA C 13 62.044 0.300 . 1 . . . . 122 THR CA . 11492 1 407 . 1 1 122 122 THR N N 15 114.256 0.300 . 1 . . . . 122 THR N . 11492 1 408 . 1 1 123 123 HIS C C 13 173.894 0.300 . 1 . . . . 123 HIS C . 11492 1 409 . 1 1 123 123 HIS CA C 13 56.169 0.300 . 1 . . . . 123 HIS CA . 11492 1 410 . 1 1 123 123 HIS CB C 13 33.283 0.300 . 1 . . . . 123 HIS CB . 11492 1 411 . 1 1 124 124 PHE H H 1 9.155 0.030 . 1 . . . . 124 PHE H . 11492 1 412 . 1 1 124 124 PHE CA C 13 56.939 0.300 . 1 . . . . 124 PHE CA . 11492 1 413 . 1 1 124 124 PHE CB C 13 41.480 0.300 . 1 . . . . 124 PHE CB . 11492 1 414 . 1 1 124 124 PHE N N 15 125.107 0.300 . 1 . . . . 124 PHE N . 11492 1 415 . 1 1 125 125 PRO CA C 13 62.657 0.300 . 1 . . . . 125 PRO CA . 11492 1 416 . 1 1 125 125 PRO CB C 13 31.990 0.300 . 1 . . . . 125 PRO CB . 11492 1 417 . 1 1 126 126 ASP H H 1 8.069 0.030 . 1 . . . . 126 ASP H . 11492 1 418 . 1 1 126 126 ASP CA C 13 54.643 0.300 . 1 . . . . 126 ASP CA . 11492 1 419 . 1 1 126 126 ASP CB C 13 40.773 0.300 . 1 . . . . 126 ASP CB . 11492 1 420 . 1 1 126 126 ASP N N 15 117.780 0.300 . 1 . . . . 126 ASP N . 11492 1 421 . 1 1 127 127 TYR H H 1 7.443 0.030 . 1 . . . . 127 TYR H . 11492 1 422 . 1 1 127 127 TYR CA C 13 55.660 0.300 . 1 . . . . 127 TYR CA . 11492 1 423 . 1 1 127 127 TYR CB C 13 39.553 0.300 . 1 . . . . 127 TYR CB . 11492 1 424 . 1 1 127 127 TYR N N 15 119.252 0.300 . 1 . . . . 127 TYR N . 11492 1 425 . 1 1 128 128 GLU H H 1 8.796 0.030 . 1 . . . . 128 GLU H . 11492 1 426 . 1 1 128 128 GLU CA C 13 53.506 0.300 . 1 . . . . 128 GLU CA . 11492 1 427 . 1 1 128 128 GLU CB C 13 29.710 0.300 . 1 . . . . 128 GLU CB . 11492 1 428 . 1 1 128 128 GLU N N 15 123.456 0.300 . 1 . . . . 128 GLU N . 11492 1 429 . 1 1 129 129 PRO C C 13 178.403 0.300 . 1 . . . . 129 PRO C . 11492 1 430 . 1 1 129 129 PRO CA C 13 65.872 0.300 . 1 . . . . 129 PRO CA . 11492 1 431 . 1 1 129 129 PRO CB C 13 32.652 0.300 . 1 . . . . 129 PRO CB . 11492 1 432 . 1 1 130 130 ASP H H 1 8.966 0.030 . 1 . . . . 130 ASP H . 11492 1 433 . 1 1 130 130 ASP CA C 13 56.484 0.300 . 1 . . . . 130 ASP CA . 11492 1 434 . 1 1 130 130 ASP CB C 13 40.359 0.300 . 1 . . . . 130 ASP CB . 11492 1 435 . 1 1 130 130 ASP N N 15 114.896 0.300 . 1 . . . . 130 ASP N . 11492 1 436 . 1 1 131 131 ASP H H 1 8.152 0.030 . 1 . . . . 131 ASP H . 11492 1 437 . 1 1 131 131 ASP CA C 13 55.100 0.300 . 1 . . . . 131 ASP CA . 11492 1 438 . 1 1 131 131 ASP CB C 13 41.305 0.300 . 1 . . . . 131 ASP CB . 11492 1 439 . 1 1 131 131 ASP N N 15 118.186 0.300 . 1 . . . . 131 ASP N . 11492 1 440 . 1 1 132 132 TRP H H 1 7.776 0.030 . 1 . . . . 132 TRP H . 11492 1 441 . 1 1 132 132 TRP CA C 13 56.344 0.300 . 1 . . . . 132 TRP CA . 11492 1 442 . 1 1 132 132 TRP CB C 13 34.159 0.300 . 1 . . . . 132 TRP CB . 11492 1 443 . 1 1 132 132 TRP N N 15 119.631 0.300 . 1 . . . . 132 TRP N . 11492 1 444 . 1 1 133 133 GLU H H 1 9.553 0.030 . 1 . . . . 133 GLU H . 11492 1 445 . 1 1 133 133 GLU CA C 13 54.522 0.300 . 1 . . . . 133 GLU CA . 11492 1 446 . 1 1 133 133 GLU CB C 13 32.793 0.300 . 1 . . . . 133 GLU CB . 11492 1 447 . 1 1 133 133 GLU N N 15 122.928 0.300 . 1 . . . . 133 GLU N . 11492 1 448 . 1 1 134 134 SER H H 1 9.002 0.030 . 1 . . . . 134 SER H . 11492 1 449 . 1 1 134 134 SER CA C 13 58.743 0.300 . 1 . . . . 134 SER CA . 11492 1 450 . 1 1 134 134 SER CB C 13 62.270 0.300 . 1 . . . . 134 SER CB . 11492 1 451 . 1 1 134 134 SER N N 15 121.491 0.300 . 1 . . . . 134 SER N . 11492 1 452 . 1 1 135 135 VAL H H 1 9.050 0.030 . 1 . . . . 135 VAL H . 11492 1 453 . 1 1 135 135 VAL CA C 13 61.283 0.300 . 1 . . . . 135 VAL CA . 11492 1 454 . 1 1 135 135 VAL CB C 13 32.667 0.300 . 1 . . . . 135 VAL CB . 11492 1 455 . 1 1 135 135 VAL N N 15 121.776 0.300 . 1 . . . . 135 VAL N . 11492 1 456 . 1 1 136 136 PHE H H 1 7.881 0.030 . 1 . . . . 136 PHE H . 11492 1 457 . 1 1 136 136 PHE CA C 13 58.534 0.300 . 1 . . . . 136 PHE CA . 11492 1 458 . 1 1 136 136 PHE CB C 13 43.022 0.300 . 1 . . . . 136 PHE CB . 11492 1 459 . 1 1 136 136 PHE N N 15 123.567 0.300 . 1 . . . . 136 PHE N . 11492 1 460 . 1 1 137 137 SER H H 1 7.525 0.030 . 1 . . . . 137 SER H . 11492 1 461 . 1 1 137 137 SER CA C 13 57.220 0.300 . 1 . . . . 137 SER CA . 11492 1 462 . 1 1 137 137 SER CB C 13 64.741 0.300 . 1 . . . . 137 SER CB . 11492 1 463 . 1 1 137 137 SER N N 15 119.791 0.300 . 1 . . . . 137 SER N . 11492 1 464 . 1 1 138 138 GLU H H 1 8.690 0.030 . 1 . . . . 138 GLU H . 11492 1 465 . 1 1 138 138 GLU CA C 13 56.537 0.300 . 1 . . . . 138 GLU CA . 11492 1 466 . 1 1 138 138 GLU CB C 13 35.035 0.300 . 1 . . . . 138 GLU CB . 11492 1 467 . 1 1 138 138 GLU N N 15 125.649 0.300 . 1 . . . . 138 GLU N . 11492 1 468 . 1 1 139 139 PHE H H 1 8.629 0.030 . 1 . . . . 139 PHE H . 11492 1 469 . 1 1 139 139 PHE CA C 13 58.779 0.300 . 1 . . . . 139 PHE CA . 11492 1 470 . 1 1 139 139 PHE CB C 13 40.815 0.300 . 1 . . . . 139 PHE CB . 11492 1 471 . 1 1 139 139 PHE N N 15 129.306 0.300 . 1 . . . . 139 PHE N . 11492 1 472 . 1 1 140 140 HIS H H 1 7.916 0.030 . 1 . . . . 140 HIS H . 11492 1 473 . 1 1 140 140 HIS CA C 13 54.382 0.300 . 1 . . . . 140 HIS CA . 11492 1 474 . 1 1 140 140 HIS CB C 13 31.251 0.300 . 1 . . . . 140 HIS CB . 11492 1 475 . 1 1 140 140 HIS N N 15 123.303 0.300 . 1 . . . . 140 HIS N . 11492 1 476 . 1 1 141 141 ASP H H 1 7.979 0.030 . 1 . . . . 141 ASP H . 11492 1 477 . 1 1 141 141 ASP CA C 13 53.401 0.300 . 1 . . . . 141 ASP CA . 11492 1 478 . 1 1 141 141 ASP CB C 13 42.531 0.300 . 1 . . . . 141 ASP CB . 11492 1 479 . 1 1 141 141 ASP N N 15 120.533 0.300 . 1 . . . . 141 ASP N . 11492 1 480 . 1 1 142 142 ALA H H 1 8.097 0.030 . 1 . . . . 142 ALA H . 11492 1 481 . 1 1 142 142 ALA CA C 13 52.963 0.300 . 1 . . . . 142 ALA CA . 11492 1 482 . 1 1 142 142 ALA CB C 13 19.130 0.300 . 1 . . . . 142 ALA CB . 11492 1 483 . 1 1 142 142 ALA N N 15 122.692 0.300 . 1 . . . . 142 ALA N . 11492 1 484 . 1 1 143 143 ASP H H 1 8.886 0.030 . 1 . . . . 143 ASP H . 11492 1 485 . 1 1 143 143 ASP CA C 13 53.243 0.300 . 1 . . . . 143 ASP CA . 11492 1 486 . 1 1 143 143 ASP CB C 13 41.515 0.300 . 1 . . . . 143 ASP CB . 11492 1 487 . 1 1 143 143 ASP N N 15 120.828 0.300 . 1 . . . . 143 ASP N . 11492 1 488 . 1 1 144 144 ALA H H 1 8.132 0.030 . 1 . . . . 144 ALA H . 11492 1 489 . 1 1 144 144 ALA CA C 13 54.908 0.300 . 1 . . . . 144 ALA CA . 11492 1 490 . 1 1 144 144 ALA CB C 13 18.465 0.300 . 1 . . . . 144 ALA CB . 11492 1 491 . 1 1 144 144 ALA N N 15 117.920 0.300 . 1 . . . . 144 ALA N . 11492 1 492 . 1 1 145 145 GLN H H 1 8.020 0.030 . 1 . . . . 145 GLN H . 11492 1 493 . 1 1 145 145 GLN CA C 13 56.694 0.300 . 1 . . . . 145 GLN CA . 11492 1 494 . 1 1 145 145 GLN CB C 13 31.111 0.300 . 1 . . . . 145 GLN CB . 11492 1 495 . 1 1 145 145 GLN N N 15 113.340 0.300 . 1 . . . . 145 GLN N . 11492 1 496 . 1 1 146 146 ASN H H 1 8.194 0.030 . 1 . . . . 146 ASN H . 11492 1 497 . 1 1 146 146 ASN CA C 13 53.034 0.300 . 1 . . . . 146 ASN CA . 11492 1 498 . 1 1 146 146 ASN CB C 13 41.025 0.300 . 1 . . . . 146 ASN CB . 11492 1 499 . 1 1 146 146 ASN N N 15 119.651 0.300 . 1 . . . . 146 ASN N . 11492 1 500 . 1 1 147 147 SER H H 1 8.904 0.030 . 1 . . . . 147 SER H . 11492 1 501 . 1 1 147 147 SER CA C 13 61.599 0.300 . 1 . . . . 147 SER CA . 11492 1 502 . 1 1 147 147 SER CB C 13 63.550 0.300 . 1 . . . . 147 SER CB . 11492 1 503 . 1 1 147 147 SER N N 15 117.339 0.300 . 1 . . . . 147 SER N . 11492 1 504 . 1 1 148 148 HIS H H 1 7.070 0.030 . 1 . . . . 148 HIS H . 11492 1 505 . 1 1 148 148 HIS CA C 13 54.925 0.300 . 1 . . . . 148 HIS CA . 11492 1 506 . 1 1 148 148 HIS CB C 13 35.175 0.300 . 1 . . . . 148 HIS CB . 11492 1 507 . 1 1 148 148 HIS N N 15 117.826 0.300 . 1 . . . . 148 HIS N . 11492 1 508 . 1 1 149 149 SER H H 1 8.621 0.030 . 1 . . . . 149 SER H . 11492 1 509 . 1 1 149 149 SER CA C 13 58.691 0.300 . 1 . . . . 149 SER CA . 11492 1 510 . 1 1 149 149 SER CB C 13 64.111 0.300 . 1 . . . . 149 SER CB . 11492 1 511 . 1 1 149 149 SER N N 15 113.611 0.300 . 1 . . . . 149 SER N . 11492 1 512 . 1 1 150 150 TYR H H 1 7.646 0.030 . 1 . . . . 150 TYR H . 11492 1 513 . 1 1 150 150 TYR CA C 13 54.978 0.300 . 1 . . . . 150 TYR CA . 11492 1 514 . 1 1 150 150 TYR CB C 13 39.133 0.300 . 1 . . . . 150 TYR CB . 11492 1 515 . 1 1 150 150 TYR N N 15 115.122 0.300 . 1 . . . . 150 TYR N . 11492 1 516 . 1 1 151 151 CYS H H 1 8.241 0.030 . 1 . . . . 151 CYS H . 11492 1 517 . 1 1 151 151 CYS CA C 13 55.171 0.300 . 1 . . . . 151 CYS CA . 11492 1 518 . 1 1 151 151 CYS CB C 13 30.515 0.300 . 1 . . . . 151 CYS CB . 11492 1 519 . 1 1 151 151 CYS N N 15 118.720 0.300 . 1 . . . . 151 CYS N . 11492 1 520 . 1 1 152 152 PHE H H 1 8.437 0.030 . 1 . . . . 152 PHE H . 11492 1 521 . 1 1 152 152 PHE CA C 13 55.611 0.300 . 1 . . . . 152 PHE CA . 11492 1 522 . 1 1 152 152 PHE CB C 13 40.359 0.300 . 1 . . . . 152 PHE CB . 11492 1 523 . 1 1 152 152 PHE N N 15 111.047 0.300 . 1 . . . . 152 PHE N . 11492 1 524 . 1 1 153 153 GLU H H 1 9.771 0.030 . 1 . . . . 153 GLU H . 11492 1 525 . 1 1 153 153 GLU CA C 13 55.031 0.300 . 1 . . . . 153 GLU CA . 11492 1 526 . 1 1 153 153 GLU CB C 13 34.649 0.300 . 1 . . . . 153 GLU CB . 11492 1 527 . 1 1 153 153 GLU N N 15 124.280 0.300 . 1 . . . . 153 GLU N . 11492 1 528 . 1 1 154 154 ILE H H 1 8.632 0.030 . 1 . . . . 154 ILE H . 11492 1 529 . 1 1 154 154 ILE CA C 13 60.267 0.300 . 1 . . . . 154 ILE CA . 11492 1 530 . 1 1 154 154 ILE CB C 13 40.640 0.300 . 1 . . . . 154 ILE CB . 11492 1 531 . 1 1 154 154 ILE N N 15 124.185 0.300 . 1 . . . . 154 ILE N . 11492 1 532 . 1 1 155 155 LEU H H 1 9.302 0.030 . 1 . . . . 155 LEU H . 11492 1 533 . 1 1 155 155 LEU CA C 13 53.523 0.300 . 1 . . . . 155 LEU CA . 11492 1 534 . 1 1 155 155 LEU CB C 13 45.719 0.300 . 1 . . . . 155 LEU CB . 11492 1 535 . 1 1 155 155 LEU N N 15 126.472 0.300 . 1 . . . . 155 LEU N . 11492 1 536 . 1 1 156 156 GLU H H 1 9.341 0.030 . 1 . . . . 156 GLU H . 11492 1 537 . 1 1 156 156 GLU CA C 13 54.820 0.300 . 1 . . . . 156 GLU CA . 11492 1 538 . 1 1 156 156 GLU CB C 13 33.773 0.300 . 1 . . . . 156 GLU CB . 11492 1 539 . 1 1 156 156 GLU N N 15 120.017 0.300 . 1 . . . . 156 GLU N . 11492 1 540 . 1 1 157 157 ARG H H 1 8.225 0.030 . 1 . . . . 157 ARG H . 11492 1 541 . 1 1 157 157 ARG CA C 13 57.465 0.300 . 1 . . . . 157 ARG CA . 11492 1 542 . 1 1 157 157 ARG CB C 13 30.901 0.300 . 1 . . . . 157 ARG CB . 11492 1 543 . 1 1 157 157 ARG N N 15 126.829 0.300 . 1 . . . . 157 ARG N . 11492 1 544 . 1 1 158 158 ARG H H 1 7.980 0.030 . 1 . . . . 158 ARG H . 11492 1 545 . 1 1 158 158 ARG CA C 13 58.341 0.300 . 1 . . . . 158 ARG CA . 11492 1 546 . 1 1 158 158 ARG CB C 13 31.214 0.300 . 1 . . . . 158 ARG CB . 11492 1 547 . 1 1 158 158 ARG N N 15 131.547 0.300 . 1 . . . . 158 ARG N . 11492 1 stop_ save_