data_17977 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17977 _Entry.Title ; PPARgamma LBD complexed with MRL20 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-05 _Entry.Accession_date 2011-10-05 _Entry.Last_release_date 2012-01-18 _Entry.Original_release_date 2012-01-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Ligand binding domain of PPARgamma complexed to MRL20' _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 Douglas Kojetin . . . 17977 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17977 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 499 17977 '15N chemical shifts' 169 17977 '1H chemical shifts' 170 17977 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 . . 2012-01-18 2011-10-05 original author . 17977 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17975 'PPARgamma LBD + rosigliazone' 17977 BMRB 17976 'PPARgamma LBD + MRL24' 17977 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17977 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22244763 _Citation.Full_citation . _Citation.Title 'Ligand and Receptor Dynamics Contribute to the Mechanism of Graded PPAR Agonism.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _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 139 _Citation.Page_last 150 _Citation.Year 2012 _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 Travis Hughes . S. . 17977 1 2 Michael Chalmers . J. . 17977 1 3 Scott Novick . . . 17977 1 4 Dana Kuruvilla . S. . 17977 1 5 'Mi Ra' Chang . . . 17977 1 6 Theodore Kamenecka . M. . 17977 1 7 Mark Rance . . . 17977 1 8 Bruce Johnson . A. . 17977 1 9 Thomas Burris . P. . 17977 1 10 Patrick Griffin . R. . 17977 1 11 Douglas Kojetin . J. . 17977 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17977 _Assembly.ID 1 _Assembly.Name 'PPARgamma LBD + MRL20' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PPARgamma_LBD 1 $PPARgamma_LBD A . yes native yes no . . . 17977 1 2 MRL20 2 $240 B . no native no no . . . 17977 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PPARgamma_LBD _Entity.Sf_category entity _Entity.Sf_framecode PPARgamma_LBD _Entity.Entry_ID 17977 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PPARgamma_LBD _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 ; GQLNPESADLRALAKHLYDS YIKSFPLTKAKARAILTGKT TDKSPFVIYDMNSLMMGEDK IKFKHITPLQEQSKEVAIRI FQGCQFRSVEAVQEITEYAK SIPGFVNLDLNDQVTLLKYG VHEIIYTMLASLMNKDGVLI SEGQGFMTREFLKSLRKPFG DFMEPKFEFAVKFNALELDD SDLAIFIAVIILSGDRPGLL NVKPIEDIQDNLLQALELQL KLNHPESSQLFAKLLQKMTD LRQIVTEHVQLLQVIKKTET DMSLHPLLQEIYKDLY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 276 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15518 . Peroxisome_Proliferator-Activated_Receptor_Gamma_Ligand-Binding_Domain . . . . . 99.64 279 100.00 100.00 0.00e+00 . . . . 17977 1 2 no BMRB 17975 . PPARgamma_LBD . . . . . 100.00 276 100.00 100.00 0.00e+00 . . . . 17977 1 3 no BMRB 17976 . PPARgamma_LBD . . . . . 100.00 276 100.00 100.00 0.00e+00 . . . . 17977 1 4 no PDB 1FM6 . "The 2.1 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Rxralpha And Ppargamma Ligand Binding Domains Res" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 5 no PDB 1FM9 . "The 2.1 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Rxralpha And Ppargamma Ligand Binding Domains Res" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 6 no PDB 1I7I . "Crystal Structure Of The Ligand Binding Domain Of Human Ppar-Gamma In Complex With The Agonist Az 242" . . . . . 99.64 292 100.00 100.00 0.00e+00 . . . . 17977 1 7 no PDB 1K74 . "The 2.3 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Ppargamma And Rxralpha Ligand Binding Domains Res" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 8 no PDB 1KNU . "Ligand Binding Domain Of The Human Peroxisome Proliferator Activated Receptor Gamma In Complex With A Synthetic Agonist" . . . . . 99.28 274 100.00 100.00 0.00e+00 . . . . 17977 1 9 no PDB 1NYX . "Ligand Binding Domain Of The Human Peroxisome Proliferator Activated Receptor Gamma In Complex With An Agonist" . . . . . 99.64 276 100.00 100.00 0.00e+00 . . . . 17977 1 10 no PDB 1PRG . "Ligand Binding Domain Of The Human Peroxisome Proliferator Activated Receptor Gamma" . . . . . 97.83 270 100.00 100.00 0.00e+00 . . . . 17977 1 11 no PDB 1RDT . "Crystal Structure Of A New Rexinoid Bound To The Rxralpha Ligand Binding Doamin In The RxralphaPPARGAMMA HETERODIMER" . . . . . 98.19 284 100.00 100.00 0.00e+00 . . . . 17977 1 12 no PDB 1WM0 . "Ppargamma In Complex With A 2-Baba Compound" . . . . . 100.00 292 99.64 100.00 0.00e+00 . . . . 17977 1 13 no PDB 1ZEO . "Crystal Structure Of Human Ppar-Gamma Ligand Binding Domain Complexed With An Alpha-Aryloxyphenylacetic Acid Agonist" . . . . . 100.00 277 99.64 99.64 0.00e+00 . . . . 17977 1 14 no PDB 1ZGY . "Structural And Biochemical Basis For Selective Repression Of The Orphan Nuclear Receptor Lrh-1 By Shp" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 15 no PDB 2ATH . "Crystal Structure Of The Ligand Binding Domain Of Human Ppar-Gamma Im Complex With An Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 16 no PDB 2F4B . "Crystal Structure Of The Ligand Binding Domain Of Human Ppar-Gamma In Complex With An Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 17 no PDB 2FVJ . "A Novel Anti-adipogenic Partial Agonist Of Peroxisome Proliferator- Activated Receptor-gamma (pparg) Recruits Pparg-coactivator" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 18 no PDB 2G0G . "Structure-based Drug Design Of A Novel Family Of Ppar Partial Agonists: Virtual Screening, X-ray Crystallography And In Vitro/i" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 19 no PDB 2G0H . "Structure-Based Drug Design Of A Novel Family Of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography And In VitroIN" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 20 no PDB 2GTK . "Structure-Based Design Of Indole Propionic Acids As Novel Pparag Co-Agonists" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 21 no PDB 2HFP . "Crystal Structure Of Ppar Gamma With N-Sulfonyl-2-Indole Carboxamide Ligands" . . . . . 98.91 282 99.63 100.00 0.00e+00 . . . . 17977 1 22 no PDB 2HWQ . "Structural Basis For The Structure-Activity Relationships Of Peroxisome Proliferator-Activated Receptor Agonists" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 23 no PDB 2HWR . "Structural Basis For The Structure-Activity Relationships Of Peroxisome Proliferator-Activated Receptor Agonists" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 24 no PDB 2I4J . "Crystal Structure Of The Complex Between Ppargamma And The Agonist Lt160 (Ureidofibrate Derivative)" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 25 no PDB 2I4P . "Crystal Structure Of The Complex Between Ppargamma And The Partial Agonist Lt127 (Ureidofibrate Derivative). Structure Obtained" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 26 no PDB 2I4Z . "Crystal Structure Of The Complex Between Ppargamma And The Partial Agonist Lt127 (Ureidofibrate Derivative). This Structure Has" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 27 no PDB 2OM9 . "Ajulemic Acid, A Synthetic Cannabinoid Bound To Ppar Gamma" . . . . . 99.28 278 100.00 100.00 0.00e+00 . . . . 17977 1 28 no PDB 2P4Y . "Crystal Structure Of Human Ppar-Gamma-Ligand Binding Domain Complexed With An Indole-Based Modulator" . . . . . 100.00 277 99.64 99.64 0.00e+00 . . . . 17977 1 29 no PDB 2POB . "Ppargamma Ligand Binding Domain Complexed With A Farglitazar Analogue Gw4709" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 30 no PDB 2PRG . "Ligand-Binding Domain Of The Human Peroxisome Proliferator Activated Receptor Gamma" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 31 no PDB 2Q59 . "Crystal Structure Of Ppargamma Lbd Bound To Full Agonist Mrl20" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 32 no PDB 2Q5P . "Crystal Structure Of Ppargamma Bound To Partial Agonist Mrl24" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 33 no PDB 2Q5S . "Crystal Structure Of Ppargamma Bound To Partial Agonist Ntzdpa" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 34 no PDB 2Q61 . "Crystal Structure Of Ppargamma Ligand Binding Domain Bound To Partial Agonist Sr145" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 35 no PDB 2Q6R . "Crystal Structure Of Ppar Gamma Complexed With Partial Agonist Sf147" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 36 no PDB 2Q6S . "2.4 Angstrom Crystal Structure Of Ppar Gamma Complexed To Bvt.13 Without Co-Activator Peptides" . . . . . 98.91 274 100.00 100.00 0.00e+00 . . . . 17977 1 37 no PDB 2Q8S . "X-Ray Crystal Structure Of The Nuclear Hormone Receptor Ppar-Gamma In A Complex With A Ppar GammaALPHA DUAL AGONIST" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 38 no PDB 2QMV . "High Resolution Structure Of Peroxisone Proliferation-Activated Receptor Gamma And Characterisation Of Its Interaction With The" . . . . . 97.83 270 100.00 100.00 0.00e+00 . . . . 17977 1 39 no PDB 2VSR . "Hppargamma Ligand Binding Domain In Complex With 9-(S)-Hode" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 40 no PDB 2VST . "Hppargamma Ligand Binding Domain In Complex With 13-(S)- Hode" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 41 no PDB 2VV0 . "Hppargamma Ligand Binding Domain In Complex With Dha" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 42 no PDB 2VV1 . "Hppargamma Ligand Binding Domain In Complex With 4-Hdha" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 43 no PDB 2VV2 . "Hppargamma Ligand Binding Domain In Complex With 5-Hepa" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 44 no PDB 2VV3 . "Hppargamma Ligand Binding Domain In Complex With 4-Oxodha" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 45 no PDB 2VV4 . "Hppargamma Ligand Binding Domain In Complex With 6-Oxoote" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 46 no PDB 2XKW . "Ligand Binding Domain Of Human Ppar-Gamma In Complex With The Agonist Pioglitazone" . . . . . 99.28 274 100.00 100.00 0.00e+00 . . . . 17977 1 47 no PDB 2YFE . "Ligand Binding Domain Of Human Ppar Gamma In Complex With Amorfrutin 1" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 48 no PDB 2ZK0 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 49 no PDB 2ZK1 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With 15-Deoxy-Delta12,14- Prostaglandin " . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 50 no PDB 2ZK2 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With Glutathion Conjugated 15-Deoxy-Delt" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 51 no PDB 2ZK3 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With 8-Oxo- Eicosatetraenoic Acid" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 52 no PDB 2ZK4 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With 15-Oxo- Eicosatetraenoic Acid" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 53 no PDB 2ZK5 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With Nitro-233" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 54 no PDB 2ZK6 . "Human Peroxisome Proliferator-Activated Receptor Gamma Ligand Binding Domain Complexed With C8-Bodipy" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 55 no PDB 2ZNO . "Human Pprr Gamma Ligand Binding Domain In Complex With A Synthetic Agonist Tipp703" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 56 no PDB 2ZVT . "Cys285ser Mutant Ppargamma Ligand-Binding Domain Complexed With 15-Deoxy-Delta12,14-Prostaglandin J2" . . . . . 99.28 286 99.64 99.64 0.00e+00 . . . . 17977 1 57 no PDB 3ADS . "Human Ppargamma Ligand-Binding Domain In Complex With Indomethacin" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 58 no PDB 3ADT . "Human Ppargamma Ligand-Binding Domain In Complex With 5-Hydroxy-Indole Acetate" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 59 no PDB 3ADU . "Human Ppargamma Ligand-Binding Domain In Complex With 5-Methoxy-Indole Acetate" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 60 no PDB 3ADV . "Human Ppargamma Ligand-Binding Domain In Complex With Serotonin" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 61 no PDB 3ADW . "Human Ppargamma Ligand-Binding Domain In Complex With 5-Methoxy-Indole Acetate And 15-Oxo-Eicosatetraenoic Acid" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 62 no PDB 3ADX . "Human Ppargamma Ligand-Binding Domain In Complex With Indomethacin And Nitro-233" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 63 no PDB 3AN3 . "Human Ppar Gamma Ligand Binding Domain In Complex With A Gamma Selective Agonist Mo3s" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 64 no PDB 3AN4 . "Human Ppar Gamma Ligand Binding Domain In Complex With A Gamma Selective Agonist Mo4r" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 65 no PDB 3B0Q . "Human Ppar Gamma Ligand Binding Domain In Complex With Mcc555" . . . . . 99.28 274 100.00 100.00 0.00e+00 . . . . 17977 1 66 no PDB 3B0R . "Human Ppar Gamma Ligand Binding Dmain Complexed With Gw9662 In A Covalent Bonded Form" . . . . . 99.28 274 100.00 100.00 0.00e+00 . . . . 17977 1 67 no PDB 3B1M . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator Cerco-A" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 68 no PDB 3B3K . "Crystal Structure Of The Complex Between Ppargamma And The Full Agonist Lt175" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 69 no PDB 3BC5 . "X-Ray Crystal Structure Of Human Ppar Gamma With 2-(5-(3-(2- (5-Methyl-2-Phenyloxazol-4-Yl)ethoxy)benzyl)-2-Phenyl-2h-1, 2,3-Tr" . . . . . 99.64 296 100.00 100.00 0.00e+00 . . . . 17977 1 70 no PDB 3CDP . "Crystal Structure Of Ppar-gamma Lbd Complexed With A Partial Agonist, Analogue Of Clofibric Acid" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 71 no PDB 3CDS . "Crystal Structure Of The Complex Between Ppar-Gamma And The Agonist Lt248 (Clofibric Acid Analogue)" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 72 no PDB 3CS8 . "Structural And Biochemical Basis For The Binding Selectivity Of Pparg To Pgc-1a" . . . . . 98.55 275 99.63 100.00 0.00e+00 . . . . 17977 1 73 no PDB 3CWD . "Molecular Recognition Of Nitro-Fatty Acids By Ppar Gamma" . . . . . 97.83 270 100.00 100.00 0.00e+00 . . . . 17977 1 74 no PDB 3D6D . "Crystal Structure Of The Complex Between Ppargamma Lbd And The Lt175(R-Enantiomer)" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 75 no PDB 3DZU . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Bvt.13, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 99.64 419 100.00 100.00 0.00e+00 . . . . 17977 1 76 no PDB 3DZY . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Rosiglitazone, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 99.64 419 100.00 100.00 0.00e+00 . . . . 17977 1 77 no PDB 3E00 . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Gw9662, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 99.64 419 100.00 100.00 0.00e+00 . . . . 17977 1 78 no PDB 3ET0 . "Structure Of Ppargamma With 3-(5-Methoxy-1h-Indol-3-Yl)- Propionic Acid" . . . . . 98.19 292 99.63 99.63 0.00e+00 . . . . 17977 1 79 no PDB 3ET3 . "Structure Of Ppargamma With 3-[5-Methoxy-1-(4-Methoxy- Benzenesulfonyl)-1h-Indol-3-Yl]-Propionic Acid" . . . . . 98.19 292 100.00 100.00 0.00e+00 . . . . 17977 1 80 no PDB 3FEJ . "Design And Biological Evaluation Of Novel, Balanced Dual PparaG AGONISTS" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 81 no PDB 3FUR . "Crystal Structure Of Pparg In Complex With Int131" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 82 no PDB 3G9E . "Aleglitaar. A New. Potent, And Balanced Dual PparaG AGONIST For The Treatment Of Type Ii Diabetes" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 83 no PDB 3GBK . "Crystal Structure Of Human Ppar-Gamma Ligand Binding Domain Complexed With A Potent And Selective Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 84 no PDB 3H0A . "Crystal Structure Of Peroxisome Proliferator-activated Receptor Gamma (pparg) And Retinoic Acid Receptor Alpha (rxra) In Comple" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 85 no PDB 3HO0 . "Crystal Structure Of The Ppargamma-Lbd Complexed With A New Aryloxy-3phenylpropanoic Acid" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 86 no PDB 3HOD . "Crystal Structure Of The Ppargamma-Lbd Complexed With A New Aryloxy-3phenylpropanoic Acid" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 87 no PDB 3IA6 . "X-Ray Crystal Structure Of The Nuclear Hormone Receptor Ppar-Gamma In A Complex With A Ppar GammaALPHA DUAL Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 88 no PDB 3K8S . "Crystal Structure Of Pparg In Complex With T2384" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 89 no PDB 3KMG . "The X-Ray Crystal Structure Of Ppar-Gamma In Complex With An Indole Derivative Modulator, Gsk538, And An Src-1 Peptide" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 90 no PDB 3LMP . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 91 no PDB 3NOA . "Crystal Structure Of Human Ppar-Gamma Ligand Binding Domain Complex With A Potency Improved Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 92 no PDB 3OSI . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Tetrachloro-bisphenol A (tcbpa)" . . . . . 99.28 285 100.00 100.00 0.00e+00 . . . . 17977 1 93 no PDB 3OSW . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Tetrabromo-bisphenol A (tbbpa)" . . . . . 99.28 285 100.00 100.00 0.00e+00 . . . . 17977 1 94 no PDB 3PBA . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Monosulfate Tetrabromo-Bisphenol A (Monotbbpa)" . . . . . 99.64 286 100.00 100.00 0.00e+00 . . . . 17977 1 95 no PDB 3PO9 . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Tripropyltin" . . . . . 99.64 286 100.00 100.00 0.00e+00 . . . . 17977 1 96 no PDB 3PRG . "Ligand Binding Domain Of Human Peroxisome Proliferator Activated Receptor" . . . . . 99.28 278 100.00 100.00 0.00e+00 . . . . 17977 1 97 no PDB 3QT0 . "Revealing A Steroid Receptor Ligand As A Unique Ppargamma Agonist" . . . . . 98.19 271 100.00 100.00 0.00e+00 . . . . 17977 1 98 no PDB 3R5N . "Crystal Structure Of Ppargammalbd Complexed With The Agonist Magnolol" . . . . . 99.28 274 100.00 100.00 0.00e+00 . . . . 17977 1 99 no PDB 3R8A . "X-Ray Crystal Structure Of The Nuclear Hormone Receptor Ppar-Gamma In A Complex With A Compound With Dual Ppar Gamma Agonism An" . . . . . 98.19 282 100.00 100.00 0.00e+00 . . . . 17977 1 100 no PDB 3R8I . "Crystal Structure Of Ppargamma With An Achiral Ureidofibrate Derivative (Rt86)" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 101 no PDB 3S9S . "Ligand Binding Domain Of Ppargamma Complexed With A Benzimidazole Partial Agonist" . . . . . 98.55 284 100.00 100.00 0.00e+00 . . . . 17977 1 102 no PDB 3SZ1 . "Human Ppar Gamma Ligand Binding Domain In Complex With Luteolin And Myristic Acid" . . . . . 99.28 278 100.00 100.00 0.00e+00 . . . . 17977 1 103 no PDB 3T03 . "Crystal Structure Of Ppar Gamma Ligand Binding Domain In Complex With A Novel Partial Agonist Gq-16" . . . . . 98.91 284 99.63 99.63 0.00e+00 . . . . 17977 1 104 no PDB 3TY0 . "Structure Of Ppargamma Ligand Binding Domain In Complex With (r)-5-(3- ((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1" . . . . . 100.00 277 99.64 99.64 0.00e+00 . . . . 17977 1 105 no PDB 3U9Q . "Ligand Binding Domain Of Ppargamma Complexed With Decanoic Acid And Pgc-1a Peptide" . . . . . 97.46 269 100.00 100.00 0.00e+00 . . . . 17977 1 106 no PDB 3V9T . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 107 no PDB 3V9V . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 108 no PDB 3V9Y . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 109 no PDB 3VJH . "Human Ppar Gamma Ligand Binding Domain In Complex With Jkpl35" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 110 no PDB 3VJI . "Human Ppar Gamma Ligand Binding Domain In Complex With Jkpl53" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 111 no PDB 3VN2 . "Crystal Structure Of Ppargamma Complexed With Telmisartan" . . . . . 99.64 285 100.00 100.00 0.00e+00 . . . . 17977 1 112 no PDB 3VSO . "Human Ppar Gamma Ligand Binding Domain In Complex With A Gamma Selective Agonist Mekt21" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 113 no PDB 3VSP . "Human Ppar Gamma Ligand Binding Domain In Complex With A Gamma Selective Agonist Mekt28" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 114 no PDB 3WJ4 . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Tributyltin" . . . . . 100.00 276 98.91 98.91 0.00e+00 . . . . 17977 1 115 no PDB 3WJ5 . "Crystal Structure Of Ppargamma Ligand Binding Domain In Complex With Triphenyltin" . . . . . 100.00 276 98.91 98.91 0.00e+00 . . . . 17977 1 116 no PDB 3WMH . "Human Pprr Gamma Ligand Binding Domain In Complex With A Gammma Selective Synthetic Partial Agonist Mekt75" . . . . . 99.28 286 100.00 100.00 0.00e+00 . . . . 17977 1 117 no PDB 3X1H . "Hppargamma Ligand Binding Domain In Complex With 5-oxo- Tricosahexaenoic Acid" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 118 no PDB 3X1I . "Hppargamma Ligand Binding Domain In Complex With 6-oxo- Tetracosahexaenoic Acid" . . . . . 100.00 276 99.64 99.64 0.00e+00 . . . . 17977 1 119 no PDB 4A4V . "Ligand Binding Domain Of Human Ppar Gamma In Complex With Amorfrutin 2" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 120 no PDB 4A4W . "Ligand Binding Domain Of Human Ppar Gamma In Complex With Amorfrutin 2" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 121 no PDB 4CI5 . "Structural Basis For Gl479 A Dual Peroxisome Proliferator- Activated Receptor Gamma Agonist" . . . . . 98.55 272 100.00 100.00 0.00e+00 . . . . 17977 1 122 no PDB 4E4K . "Crystal Structure Of Ppargamma With The Ligand Jo21" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 123 no PDB 4E4Q . "Crystal Structure Of Ppargamma With The Ligand Fs214" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 124 no PDB 4EM9 . "Human Ppar Gamma In Complex With Nonanoic Acids" . . . . . 98.19 275 100.00 100.00 0.00e+00 . . . . 17977 1 125 no PDB 4EMA . "Human Peroxisome Proliferator-activated Receptor Gamma In Complex With Rosiglitazone" . . . . . 98.19 275 100.00 100.00 0.00e+00 . . . . 17977 1 126 no PDB 4F9M . "Crystal Structure Of The Ppargamma-Lbd Complexed With A Cercosporamide Derivative Modulator" . . . . . 98.91 283 99.63 99.63 0.00e+00 . . . . 17977 1 127 no PDB 4FGY . "Identification Of A Unique Ppar Ligand With An Unexpected Binding Mode And Antibetic Activity" . . . . . 97.83 270 100.00 100.00 0.00e+00 . . . . 17977 1 128 no PDB 4HEE . "Crystal Structure Of Ppargamma In Complex With Compound 13" . . . . . 98.19 282 100.00 100.00 0.00e+00 . . . . 17977 1 129 no PDB 4JAZ . "Crystal Structure Of The Complex Between Ppargamma Lbd And Trans- Resveratrol" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 130 no PDB 4JL4 . "Crystal Structure Of The Complex Between Ppargamma Lbd And The Ligand Lj570 [(2s)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propano" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 131 no PDB 4L96 . "Structure Of The Complex Between The F360l Ppargamma Mutant And The Ligand Lt175 (space Group I222)" . . . . . 98.19 275 99.63 99.63 0.00e+00 . . . . 17977 1 132 no PDB 4L98 . "Crystal Structure Of The Complex Of F360l Ppargamma Mutant With The Ligand Lt175" . . . . . 98.19 275 99.63 99.63 0.00e+00 . . . . 17977 1 133 no PDB 4O8F . "Crystal Structure Of The Complex Between Ppargamma Mutant R357a And Rosiglitazone" . . . . . 99.64 287 99.64 99.64 0.00e+00 . . . . 17977 1 134 no PDB 4OJ4 . "Crystal Structure Of V290m Ppargamma Mutant In Complex With Diclofenac" . . . . . 99.28 278 99.64 100.00 0.00e+00 . . . . 17977 1 135 no PDB 4PRG . "0072 Partial Agonist Ppar Gamma Cocrystal" . . . . . 97.83 270 100.00 100.00 0.00e+00 . . . . 17977 1 136 no PDB 4PVU . "Crystal Structure Of The Complex Between Ppargamma-lbd And The R Enantiomer Of Mbx-102 (metaglidasen)" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 137 no PDB 4PWL . "Crystal Structure Of The Complex Between Ppargamma-lbd And The S Enantiomer Of Mbx-102 (metaglidasen)" . . . . . 99.64 287 100.00 100.00 0.00e+00 . . . . 17977 1 138 no PDB 4R2U . "Crystal Structure Of Ppargamma In Complex With Sr1664" . . . . . 99.64 275 100.00 100.00 0.00e+00 . . . . 17977 1 139 no PDB 4R6S . "Crystal Structure Of Ppargammma In Complex With Sr1663" . . . . . 99.64 275 99.64 99.64 0.00e+00 . . . . 17977 1 140 no PDB 4XLD . "Crystal Structure Of The Human Pparg-lbd/rosiglitazone Complex Obtained By Dry Co-crystallization And In Situ Diffraction" . . . . . 99.64 296 100.00 100.00 0.00e+00 . . . . 17977 1 141 no PDB 4XTA . "Mechanisms Of Ppargamma Activation By Non-steroidal Anti-inflammatory Drugs" . . . . . 99.28 278 100.00 100.00 0.00e+00 . . . . 17977 1 142 no PDB 4XUM . "Ppargamma Ligand Binding Domain In Complex With Indomethacin" . . . . . 99.28 278 100.00 100.00 0.00e+00 . . . . 17977 1 143 no PDB 4Y29 . "Identification Of A Novel Pparg Ligand That Regulates Metabolism" . . . . . 97.46 269 100.00 100.00 0.00e+00 . . . . 17977 1 144 no DBJ BAA18949 . "PPAR gamma2 [Homo sapiens]" . . . . . 100.00 506 99.64 99.64 0.00e+00 . . . . 17977 1 145 no DBJ BAA23354 . "peroxisome proliferator activated-receptor gamma [Homo sapiens]" . . . . . 99.64 474 98.91 98.91 0.00e+00 . . . . 17977 1 146 no DBJ BAA32540 . "PPAR-gamma protein [Rattus norvegicus]" . . . . . 99.64 475 98.55 99.64 0.00e+00 . . . . 17977 1 147 no DBJ BAA36485 . "PPAR gamma2 [Rattus norvegicus]" . . . . . 99.64 505 98.55 99.64 0.00e+00 . . . . 17977 1 148 no DBJ BAD20642 . "peroxisome proliferator-activated receptor gamma 1a [Sus scrofa]" . . . . . 99.64 475 99.64 100.00 0.00e+00 . . . . 17977 1 149 no EMBL CAA07224 . "peroxisome proliferator-cctivated receptor gamma 1 [Sus scrofa]" . . . . . 99.64 475 98.91 99.64 0.00e+00 . . . . 17977 1 150 no EMBL CAA07225 . "peroxisome proliferator-activated receptor-gamma 2 [Sus scrofa]" . . . . . 99.64 504 98.91 99.64 0.00e+00 . . . . 17977 1 151 no EMBL CAA62152 . "peroxisome proliferator activated receptor gamma [Homo sapiens]" . . . . . 99.64 477 100.00 100.00 0.00e+00 . . . . 17977 1 152 no EMBL CAA62153 . "peroxisome proliferator activated receptor gamma [Homo sapiens]" . . . . . 99.64 475 100.00 100.00 0.00e+00 . . . . 17977 1 153 no EMBL CAA73032 . "peroxisome proliferator activated receptor gamma 1 [Bos taurus]" . . . . . 99.64 475 98.91 99.64 0.00e+00 . . . . 17977 1 154 no GB AAA19971 . "peroxisome proliferator-activated receptor gamma [Mus musculus]" . . . . . 99.64 475 98.55 99.64 0.00e+00 . . . . 17977 1 155 no GB AAA62110 . "PPAR gamma [Mus musculus]" . . . . . 99.64 475 97.45 98.91 0.00e+00 . . . . 17977 1 156 no GB AAA62277 . "peroxisome proliferator activated protein-gamma-2 [Mus musculus]" . . . . . 99.64 505 98.18 99.64 0.00e+00 . . . . 17977 1 157 no GB AAA80314 . "peroxisome proliferator activated receptor gamma [Homo sapiens]" . . . . . 99.64 477 100.00 100.00 0.00e+00 . . . . 17977 1 158 no GB AAB04028 . "peroxisome proliferator activated receptor gamma 2 [Homo sapiens]" . . . . . 99.64 505 100.00 100.00 0.00e+00 . . . . 17977 1 159 no PIR JE0279 . "peroxisome proliferator-activated receptor gamma 1 - pig" . . . . . 99.64 475 98.91 99.64 0.00e+00 . . . . 17977 1 160 no REF NP_001019803 . "peroxisome proliferator-activated receptor gamma [Canis lupus familiaris]" . . . . . 99.64 505 100.00 100.00 0.00e+00 . . . . 17977 1 161 no REF NP_001028032 . "peroxisome proliferator-activated receptor gamma [Macaca mulatta]" . . . . . 99.64 505 100.00 100.00 0.00e+00 . . . . 17977 1 162 no REF NP_001075617 . "peroxisome proliferator-activated receptor gamma [Oryctolagus cuniculus]" . . . . . 99.64 475 98.91 100.00 0.00e+00 . . . . 17977 1 163 no REF NP_001094391 . "peroxisome proliferator-activated receptor gamma [Ovis aries]" . . . . . 99.64 475 98.91 99.64 0.00e+00 . . . . 17977 1 164 no REF NP_001106647 . "peroxisome proliferator-activated receptor gamma [Felis catus]" . . . . . 99.64 505 99.27 99.64 0.00e+00 . . . . 17977 1 165 no SP O18924 . "RecName: Full=Peroxisome proliferator-activated receptor gamma; Short=PPAR-gamma; AltName: Full=Nuclear receptor subfamily 1 gr" . . . . . 99.64 505 100.00 100.00 0.00e+00 . . . . 17977 1 166 no SP O18971 . "RecName: Full=Peroxisome proliferator-activated receptor gamma; Short=PPAR-gamma; AltName: Full=Nuclear receptor subfamily 1 gr" . . . . . 99.64 505 98.91 99.64 0.00e+00 . . . . 17977 1 167 no SP O19052 . "RecName: Full=Peroxisome proliferator-activated receptor gamma; Short=PPAR-gamma; AltName: Full=Nuclear receptor subfamily 1 gr" . . . . . 99.64 475 98.91 100.00 0.00e+00 . . . . 17977 1 168 no SP O62807 . "RecName: Full=Peroxisome proliferator-activated receptor gamma; Short=PPAR-gamma; AltName: Full=Nuclear receptor subfamily 1 gr" . . . . . 99.64 504 99.64 100.00 0.00e+00 . . . . 17977 1 169 no SP O88275 . "RecName: Full=Peroxisome proliferator-activated receptor gamma; Short=PPAR-gamma; AltName: Full=Nuclear receptor subfamily 1 gr" . . . . . 99.64 505 98.55 99.64 0.00e+00 . . . . 17977 1 170 no TPG DAA16769 . "TPA: peroxisome proliferator-activated receptor gamma [Bos taurus]" . . . . . 99.64 505 98.91 99.64 0.00e+00 . . . . 17977 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 1 202 GLY . 17977 1 2 203 GLN . 17977 1 3 204 LEU . 17977 1 4 205 ASN . 17977 1 5 206 PRO . 17977 1 6 207 GLU . 17977 1 7 208 SER . 17977 1 8 209 ALA . 17977 1 9 210 ASP . 17977 1 10 211 LEU . 17977 1 11 212 ARG . 17977 1 12 213 ALA . 17977 1 13 214 LEU . 17977 1 14 215 ALA . 17977 1 15 216 LYS . 17977 1 16 217 HIS . 17977 1 17 218 LEU . 17977 1 18 219 TYR . 17977 1 19 220 ASP . 17977 1 20 221 SER . 17977 1 21 222 TYR . 17977 1 22 223 ILE . 17977 1 23 224 LYS . 17977 1 24 225 SER . 17977 1 25 226 PHE . 17977 1 26 227 PRO . 17977 1 27 228 LEU . 17977 1 28 229 THR . 17977 1 29 230 LYS . 17977 1 30 231 ALA . 17977 1 31 232 LYS . 17977 1 32 233 ALA . 17977 1 33 234 ARG . 17977 1 34 235 ALA . 17977 1 35 236 ILE . 17977 1 36 237 LEU . 17977 1 37 238 THR . 17977 1 38 239 GLY . 17977 1 39 240 LYS . 17977 1 40 241 THR . 17977 1 41 242 THR . 17977 1 42 243 ASP . 17977 1 43 244 LYS . 17977 1 44 245 SER . 17977 1 45 246 PRO . 17977 1 46 247 PHE . 17977 1 47 248 VAL . 17977 1 48 249 ILE . 17977 1 49 250 TYR . 17977 1 50 251 ASP . 17977 1 51 252 MET . 17977 1 52 253 ASN . 17977 1 53 254 SER . 17977 1 54 255 LEU . 17977 1 55 256 MET . 17977 1 56 257 MET . 17977 1 57 258 GLY . 17977 1 58 259 GLU . 17977 1 59 260 ASP . 17977 1 60 261 LYS . 17977 1 61 262 ILE . 17977 1 62 263 LYS . 17977 1 63 264 PHE . 17977 1 64 265 LYS . 17977 1 65 266 HIS . 17977 1 66 267 ILE . 17977 1 67 268 THR . 17977 1 68 269 PRO . 17977 1 69 270 LEU . 17977 1 70 271 GLN . 17977 1 71 272 GLU . 17977 1 72 273 GLN . 17977 1 73 274 SER . 17977 1 74 275 LYS . 17977 1 75 276 GLU . 17977 1 76 277 VAL . 17977 1 77 278 ALA . 17977 1 78 279 ILE . 17977 1 79 280 ARG . 17977 1 80 281 ILE . 17977 1 81 282 PHE . 17977 1 82 283 GLN . 17977 1 83 284 GLY . 17977 1 84 285 CYS . 17977 1 85 286 GLN . 17977 1 86 287 PHE . 17977 1 87 288 ARG . 17977 1 88 289 SER . 17977 1 89 290 VAL . 17977 1 90 291 GLU . 17977 1 91 292 ALA . 17977 1 92 293 VAL . 17977 1 93 294 GLN . 17977 1 94 295 GLU . 17977 1 95 296 ILE . 17977 1 96 297 THR . 17977 1 97 298 GLU . 17977 1 98 299 TYR . 17977 1 99 300 ALA . 17977 1 100 301 LYS . 17977 1 101 302 SER . 17977 1 102 303 ILE . 17977 1 103 304 PRO . 17977 1 104 305 GLY . 17977 1 105 306 PHE . 17977 1 106 307 VAL . 17977 1 107 308 ASN . 17977 1 108 309 LEU . 17977 1 109 310 ASP . 17977 1 110 311 LEU . 17977 1 111 312 ASN . 17977 1 112 313 ASP . 17977 1 113 314 GLN . 17977 1 114 315 VAL . 17977 1 115 316 THR . 17977 1 116 317 LEU . 17977 1 117 318 LEU . 17977 1 118 319 LYS . 17977 1 119 320 TYR . 17977 1 120 321 GLY . 17977 1 121 322 VAL . 17977 1 122 323 HIS . 17977 1 123 324 GLU . 17977 1 124 325 ILE . 17977 1 125 326 ILE . 17977 1 126 327 TYR . 17977 1 127 328 THR . 17977 1 128 329 MET . 17977 1 129 330 LEU . 17977 1 130 331 ALA . 17977 1 131 332 SER . 17977 1 132 333 LEU . 17977 1 133 334 MET . 17977 1 134 335 ASN . 17977 1 135 336 LYS . 17977 1 136 337 ASP . 17977 1 137 338 GLY . 17977 1 138 339 VAL . 17977 1 139 340 LEU . 17977 1 140 341 ILE . 17977 1 141 342 SER . 17977 1 142 343 GLU . 17977 1 143 344 GLY . 17977 1 144 345 GLN . 17977 1 145 346 GLY . 17977 1 146 347 PHE . 17977 1 147 348 MET . 17977 1 148 349 THR . 17977 1 149 350 ARG . 17977 1 150 351 GLU . 17977 1 151 352 PHE . 17977 1 152 353 LEU . 17977 1 153 354 LYS . 17977 1 154 355 SER . 17977 1 155 356 LEU . 17977 1 156 357 ARG . 17977 1 157 358 LYS . 17977 1 158 359 PRO . 17977 1 159 360 PHE . 17977 1 160 361 GLY . 17977 1 161 362 ASP . 17977 1 162 363 PHE . 17977 1 163 364 MET . 17977 1 164 365 GLU . 17977 1 165 366 PRO . 17977 1 166 367 LYS . 17977 1 167 368 PHE . 17977 1 168 369 GLU . 17977 1 169 370 PHE . 17977 1 170 371 ALA . 17977 1 171 372 VAL . 17977 1 172 373 LYS . 17977 1 173 374 PHE . 17977 1 174 375 ASN . 17977 1 175 376 ALA . 17977 1 176 377 LEU . 17977 1 177 378 GLU . 17977 1 178 379 LEU . 17977 1 179 380 ASP . 17977 1 180 381 ASP . 17977 1 181 382 SER . 17977 1 182 383 ASP . 17977 1 183 384 LEU . 17977 1 184 385 ALA . 17977 1 185 386 ILE . 17977 1 186 387 PHE . 17977 1 187 388 ILE . 17977 1 188 389 ALA . 17977 1 189 390 VAL . 17977 1 190 391 ILE . 17977 1 191 392 ILE . 17977 1 192 393 LEU . 17977 1 193 394 SER . 17977 1 194 395 GLY . 17977 1 195 396 ASP . 17977 1 196 397 ARG . 17977 1 197 398 PRO . 17977 1 198 399 GLY . 17977 1 199 400 LEU . 17977 1 200 401 LEU . 17977 1 201 402 ASN . 17977 1 202 403 VAL . 17977 1 203 404 LYS . 17977 1 204 405 PRO . 17977 1 205 406 ILE . 17977 1 206 407 GLU . 17977 1 207 408 ASP . 17977 1 208 409 ILE . 17977 1 209 410 GLN . 17977 1 210 411 ASP . 17977 1 211 412 ASN . 17977 1 212 413 LEU . 17977 1 213 414 LEU . 17977 1 214 415 GLN . 17977 1 215 416 ALA . 17977 1 216 417 LEU . 17977 1 217 418 GLU . 17977 1 218 419 LEU . 17977 1 219 420 GLN . 17977 1 220 421 LEU . 17977 1 221 422 LYS . 17977 1 222 423 LEU . 17977 1 223 424 ASN . 17977 1 224 425 HIS . 17977 1 225 426 PRO . 17977 1 226 427 GLU . 17977 1 227 428 SER . 17977 1 228 429 SER . 17977 1 229 430 GLN . 17977 1 230 431 LEU . 17977 1 231 432 PHE . 17977 1 232 433 ALA . 17977 1 233 434 LYS . 17977 1 234 435 LEU . 17977 1 235 436 LEU . 17977 1 236 437 GLN . 17977 1 237 438 LYS . 17977 1 238 439 MET . 17977 1 239 440 THR . 17977 1 240 441 ASP . 17977 1 241 442 LEU . 17977 1 242 443 ARG . 17977 1 243 444 GLN . 17977 1 244 445 ILE . 17977 1 245 446 VAL . 17977 1 246 447 THR . 17977 1 247 448 GLU . 17977 1 248 449 HIS . 17977 1 249 450 VAL . 17977 1 250 451 GLN . 17977 1 251 452 LEU . 17977 1 252 453 LEU . 17977 1 253 454 GLN . 17977 1 254 455 VAL . 17977 1 255 456 ILE . 17977 1 256 457 LYS . 17977 1 257 458 LYS . 17977 1 258 459 THR . 17977 1 259 460 GLU . 17977 1 260 461 THR . 17977 1 261 462 ASP . 17977 1 262 463 MET . 17977 1 263 464 SER . 17977 1 264 465 LEU . 17977 1 265 466 HIS . 17977 1 266 467 PRO . 17977 1 267 468 LEU . 17977 1 268 469 LEU . 17977 1 269 470 GLN . 17977 1 270 471 GLU . 17977 1 271 472 ILE . 17977 1 272 473 TYR . 17977 1 273 474 LYS . 17977 1 274 475 ASP . 17977 1 275 476 LEU . 17977 1 276 477 TYR . 17977 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17977 1 . GLN 2 2 17977 1 . LEU 3 3 17977 1 . ASN 4 4 17977 1 . PRO 5 5 17977 1 . GLU 6 6 17977 1 . SER 7 7 17977 1 . ALA 8 8 17977 1 . ASP 9 9 17977 1 . LEU 10 10 17977 1 . ARG 11 11 17977 1 . ALA 12 12 17977 1 . LEU 13 13 17977 1 . ALA 14 14 17977 1 . LYS 15 15 17977 1 . HIS 16 16 17977 1 . LEU 17 17 17977 1 . TYR 18 18 17977 1 . ASP 19 19 17977 1 . SER 20 20 17977 1 . TYR 21 21 17977 1 . ILE 22 22 17977 1 . LYS 23 23 17977 1 . SER 24 24 17977 1 . PHE 25 25 17977 1 . PRO 26 26 17977 1 . LEU 27 27 17977 1 . THR 28 28 17977 1 . LYS 29 29 17977 1 . ALA 30 30 17977 1 . LYS 31 31 17977 1 . ALA 32 32 17977 1 . ARG 33 33 17977 1 . ALA 34 34 17977 1 . ILE 35 35 17977 1 . LEU 36 36 17977 1 . THR 37 37 17977 1 . GLY 38 38 17977 1 . LYS 39 39 17977 1 . THR 40 40 17977 1 . THR 41 41 17977 1 . ASP 42 42 17977 1 . LYS 43 43 17977 1 . SER 44 44 17977 1 . PRO 45 45 17977 1 . PHE 46 46 17977 1 . VAL 47 47 17977 1 . ILE 48 48 17977 1 . TYR 49 49 17977 1 . ASP 50 50 17977 1 . MET 51 51 17977 1 . ASN 52 52 17977 1 . SER 53 53 17977 1 . LEU 54 54 17977 1 . MET 55 55 17977 1 . MET 56 56 17977 1 . GLY 57 57 17977 1 . GLU 58 58 17977 1 . ASP 59 59 17977 1 . LYS 60 60 17977 1 . ILE 61 61 17977 1 . LYS 62 62 17977 1 . PHE 63 63 17977 1 . LYS 64 64 17977 1 . HIS 65 65 17977 1 . ILE 66 66 17977 1 . THR 67 67 17977 1 . PRO 68 68 17977 1 . LEU 69 69 17977 1 . GLN 70 70 17977 1 . GLU 71 71 17977 1 . GLN 72 72 17977 1 . SER 73 73 17977 1 . LYS 74 74 17977 1 . GLU 75 75 17977 1 . VAL 76 76 17977 1 . ALA 77 77 17977 1 . ILE 78 78 17977 1 . ARG 79 79 17977 1 . ILE 80 80 17977 1 . PHE 81 81 17977 1 . GLN 82 82 17977 1 . GLY 83 83 17977 1 . CYS 84 84 17977 1 . GLN 85 85 17977 1 . PHE 86 86 17977 1 . ARG 87 87 17977 1 . SER 88 88 17977 1 . VAL 89 89 17977 1 . GLU 90 90 17977 1 . ALA 91 91 17977 1 . VAL 92 92 17977 1 . GLN 93 93 17977 1 . GLU 94 94 17977 1 . ILE 95 95 17977 1 . THR 96 96 17977 1 . GLU 97 97 17977 1 . TYR 98 98 17977 1 . ALA 99 99 17977 1 . LYS 100 100 17977 1 . SER 101 101 17977 1 . ILE 102 102 17977 1 . PRO 103 103 17977 1 . GLY 104 104 17977 1 . PHE 105 105 17977 1 . VAL 106 106 17977 1 . ASN 107 107 17977 1 . LEU 108 108 17977 1 . ASP 109 109 17977 1 . LEU 110 110 17977 1 . ASN 111 111 17977 1 . ASP 112 112 17977 1 . GLN 113 113 17977 1 . VAL 114 114 17977 1 . THR 115 115 17977 1 . LEU 116 116 17977 1 . LEU 117 117 17977 1 . LYS 118 118 17977 1 . TYR 119 119 17977 1 . GLY 120 120 17977 1 . VAL 121 121 17977 1 . HIS 122 122 17977 1 . GLU 123 123 17977 1 . ILE 124 124 17977 1 . ILE 125 125 17977 1 . TYR 126 126 17977 1 . THR 127 127 17977 1 . MET 128 128 17977 1 . LEU 129 129 17977 1 . ALA 130 130 17977 1 . SER 131 131 17977 1 . LEU 132 132 17977 1 . MET 133 133 17977 1 . ASN 134 134 17977 1 . LYS 135 135 17977 1 . ASP 136 136 17977 1 . GLY 137 137 17977 1 . VAL 138 138 17977 1 . LEU 139 139 17977 1 . ILE 140 140 17977 1 . SER 141 141 17977 1 . GLU 142 142 17977 1 . GLY 143 143 17977 1 . GLN 144 144 17977 1 . GLY 145 145 17977 1 . PHE 146 146 17977 1 . MET 147 147 17977 1 . THR 148 148 17977 1 . ARG 149 149 17977 1 . GLU 150 150 17977 1 . PHE 151 151 17977 1 . LEU 152 152 17977 1 . LYS 153 153 17977 1 . SER 154 154 17977 1 . LEU 155 155 17977 1 . ARG 156 156 17977 1 . LYS 157 157 17977 1 . PRO 158 158 17977 1 . PHE 159 159 17977 1 . GLY 160 160 17977 1 . ASP 161 161 17977 1 . PHE 162 162 17977 1 . MET 163 163 17977 1 . GLU 164 164 17977 1 . PRO 165 165 17977 1 . LYS 166 166 17977 1 . PHE 167 167 17977 1 . GLU 168 168 17977 1 . PHE 169 169 17977 1 . ALA 170 170 17977 1 . VAL 171 171 17977 1 . LYS 172 172 17977 1 . PHE 173 173 17977 1 . ASN 174 174 17977 1 . ALA 175 175 17977 1 . LEU 176 176 17977 1 . GLU 177 177 17977 1 . LEU 178 178 17977 1 . ASP 179 179 17977 1 . ASP 180 180 17977 1 . SER 181 181 17977 1 . ASP 182 182 17977 1 . LEU 183 183 17977 1 . ALA 184 184 17977 1 . ILE 185 185 17977 1 . PHE 186 186 17977 1 . ILE 187 187 17977 1 . ALA 188 188 17977 1 . VAL 189 189 17977 1 . ILE 190 190 17977 1 . ILE 191 191 17977 1 . LEU 192 192 17977 1 . SER 193 193 17977 1 . GLY 194 194 17977 1 . ASP 195 195 17977 1 . ARG 196 196 17977 1 . PRO 197 197 17977 1 . GLY 198 198 17977 1 . LEU 199 199 17977 1 . LEU 200 200 17977 1 . ASN 201 201 17977 1 . VAL 202 202 17977 1 . LYS 203 203 17977 1 . PRO 204 204 17977 1 . ILE 205 205 17977 1 . GLU 206 206 17977 1 . ASP 207 207 17977 1 . ILE 208 208 17977 1 . GLN 209 209 17977 1 . ASP 210 210 17977 1 . ASN 211 211 17977 1 . LEU 212 212 17977 1 . LEU 213 213 17977 1 . GLN 214 214 17977 1 . ALA 215 215 17977 1 . LEU 216 216 17977 1 . GLU 217 217 17977 1 . LEU 218 218 17977 1 . GLN 219 219 17977 1 . LEU 220 220 17977 1 . LYS 221 221 17977 1 . LEU 222 222 17977 1 . ASN 223 223 17977 1 . HIS 224 224 17977 1 . PRO 225 225 17977 1 . GLU 226 226 17977 1 . SER 227 227 17977 1 . SER 228 228 17977 1 . GLN 229 229 17977 1 . LEU 230 230 17977 1 . PHE 231 231 17977 1 . ALA 232 232 17977 1 . LYS 233 233 17977 1 . LEU 234 234 17977 1 . LEU 235 235 17977 1 . GLN 236 236 17977 1 . LYS 237 237 17977 1 . MET 238 238 17977 1 . THR 239 239 17977 1 . ASP 240 240 17977 1 . LEU 241 241 17977 1 . ARG 242 242 17977 1 . GLN 243 243 17977 1 . ILE 244 244 17977 1 . VAL 245 245 17977 1 . THR 246 246 17977 1 . GLU 247 247 17977 1 . HIS 248 248 17977 1 . VAL 249 249 17977 1 . GLN 250 250 17977 1 . LEU 251 251 17977 1 . LEU 252 252 17977 1 . GLN 253 253 17977 1 . VAL 254 254 17977 1 . ILE 255 255 17977 1 . LYS 256 256 17977 1 . LYS 257 257 17977 1 . THR 258 258 17977 1 . GLU 259 259 17977 1 . THR 260 260 17977 1 . ASP 261 261 17977 1 . MET 262 262 17977 1 . SER 263 263 17977 1 . LEU 264 264 17977 1 . HIS 265 265 17977 1 . PRO 266 266 17977 1 . LEU 267 267 17977 1 . LEU 268 268 17977 1 . GLN 269 269 17977 1 . GLU 270 270 17977 1 . ILE 271 271 17977 1 . TYR 272 272 17977 1 . LYS 273 273 17977 1 . ASP 274 274 17977 1 . LEU 275 275 17977 1 . TYR 276 276 17977 1 stop_ save_ save_240 _Entity.Sf_category entity _Entity.Sf_framecode 240 _Entity.Entry_ID 17977 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 240 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 240 _Entity.Nonpolymer_comp_label $chem_comp_240 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 240 . 17977 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17977 _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 $PPARgamma_LBD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17977 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 17977 _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 $PPARgamma_LBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-46 . . . . . . 17977 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_240 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_240 _Chem_comp.Entry_ID 17977 _Chem_comp.ID 240 _Chem_comp.Provenance . _Chem_comp.Name '(2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 240 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-06-15 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 240 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms MRL20 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H24 F3 N O6' _Chem_comp.Formula_weight 527.488 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 11:17:09 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BWTOBMCYVACNJZ-KRWDZBQOSA-N InChIKey InChI 1.03 17977 240 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17977 240 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17977 240 COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24 SMILES_CANONICAL CACTVS 3.341 17977 240 COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24 SMILES CACTVS 3.341 17977 240 InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1 InChI InChI 1.03 17977 240 O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C SMILES ACDLabs 10.04 17977 240 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-[2-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17977 240 '(2S)-2-[2-[[1-(4-methoxyphenyl)carbonyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17977 240 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 OAD . OAD . . O . . N 0 . . . . no no . . . . -17.241 . 21.092 . -19.775 . 5.898 -1.369 -1.178 1 . 17977 240 CAY . CAY . . C . . N 0 . . . . no no . . . . -18.446 . 21.278 . -19.489 . 4.769 -1.413 -0.454 2 . 17977 240 OAF . OAF . . O . . N 0 . . . . no no . . . . -19.374 . 21.032 . -20.296 . 4.743 -0.931 0.654 3 . 17977 240 CBJ . CBJ . . C . . S 0 . . . . no no . . . . -18.801 . 21.796 . -18.117 . 3.533 -2.062 -1.022 4 . 17977 240 CAC . CAC . . C . . N 0 . . . . no no . . . . -18.683 . 23.316 . -18.096 . 3.050 -1.264 -2.234 5 . 17977 240 OAW . OAW . . O . . N 0 . . . . no no . . . . -17.929 . 21.243 . -17.112 . 2.507 -2.086 -0.028 6 . 17977 240 CBF . CBF . . C . . N 0 . . . . yes no . . . . -18.000 . 19.926 . -16.683 . 1.551 -3.043 -0.151 7 . 17977 240 CAO . CAO . . C . . N 0 . . . . yes no . . . . -18.754 . 18.983 . -17.389 . 1.531 -3.866 -1.269 8 . 17977 240 CAK . CAK . . C . . N 0 . . . . yes no . . . . -18.812 . 17.660 . -16.955 . 0.558 -4.838 -1.392 9 . 17977 240 CAJ . CAJ . . C . . N 0 . . . . yes no . . . . -18.111 . 17.266 . -15.814 . -0.397 -4.992 -0.404 10 . 17977 240 CAN . CAN . . C . . N 0 . . . . yes no . . . . -17.356 . 18.195 . -15.106 . -0.380 -4.173 0.710 11 . 17977 240 CBE . CBE . . C . . N 0 . . . . yes no . . . . -17.299 . 19.519 . -15.541 . 0.596 -3.204 0.842 12 . 17977 240 CAU . CAU . . C . . N 0 . . . . no no . . . . -16.481 . 20.535 . -14.784 . 0.618 -2.316 2.060 13 . 17977 240 CBG . CBG . . C . . N 0 . . . . yes no . . . . -15.501 . 19.991 . -13.759 . -0.117 -1.035 1.761 14 . 17977 240 CBA . CBA . . C . . N 0 . . . . yes no . . . . -14.175 . 19.602 . -14.001 . -1.424 -0.806 1.947 15 . 17977 240 CAB . CAB . . C . . N 0 . . . . no no . . . . -13.487 . 19.605 . -15.347 . -2.409 -1.806 2.496 16 . 17977 240 CBH . CBH . . C . . N 0 . . . . yes no . . . . -15.731 . 19.839 . -12.379 . 0.466 0.197 1.219 17 . 17977 240 CAT . CAT . . C . . N 0 . . . . yes no . . . . -16.867 . 20.078 . -11.596 . 1.755 0.569 0.834 18 . 17977 240 CBC . CBC . . C . . N 0 . . . . yes no . . . . -16.793 . 19.833 . -10.216 . 1.981 1.842 0.348 19 . 17977 240 OAX . OAX . . O . . N 0 . . . . no no . . . . -17.859 . 19.985 . -9.369 . 3.235 2.211 -0.028 20 . 17977 240 CBL . CBL . . C . . N 0 . . . . no no . . . . -18.666 . 21.104 . -9.104 . 3.399 3.542 -0.522 21 . 17977 240 FAG . FAG . . F . . N 0 . . . . no no . . . . -19.153 . 20.895 . -7.897 . 4.740 3.751 -0.861 22 . 17977 240 FAI . FAI . . F . . N 0 . . . . no no . . . . -17.942 . 22.209 . -9.195 . 2.598 3.721 -1.655 23 . 17977 240 FAH . FAH . . F . . N 0 . . . . no no . . . . -19.676 . 21.118 . -9.942 . 3.020 4.456 0.467 24 . 17977 240 CAR . CAR . . C . . N 0 . . . . yes no . . . . -15.633 . 19.328 . -9.635 . 0.931 2.750 0.243 25 . 17977 240 CAS . CAS . . C . . N 0 . . . . yes no . . . . -14.516 . 19.089 . -10.426 . -0.345 2.392 0.620 26 . 17977 240 CBI . CBI . . C . . N 0 . . . . yes no . . . . -14.570 . 19.344 . -11.797 . -0.592 1.116 1.111 27 . 17977 240 NBK . NBK . . N . . N 0 . . . . yes no . . . . -13.698 . 19.210 . -12.799 . -1.734 0.476 1.562 28 . 17977 240 CAZ . CAZ . . C . . N 0 . . . . no no . . . . -12.403 . 18.820 . -12.491 . -2.962 1.028 1.619 29 . 17977 240 OAE . OAE . . O . . N 0 . . . . no no . . . . -12.140 . 18.500 . -11.353 . -3.282 1.700 2.580 30 . 17977 240 CBD . CBD . . C . . N 0 . . . . yes no . . . . -11.333 . 18.380 . -13.402 . -3.917 0.818 0.516 31 . 17977 240 CAQ . CAQ . . C . . N 0 . . . . yes no . . . . -9.982 . 18.629 . -13.513 . -3.515 0.140 -0.639 32 . 17977 240 CAM . CAM . . C . . N 0 . . . . yes no . . . . -9.259 . 17.856 . -14.431 . -4.410 -0.055 -1.667 33 . 17977 240 CAP . CAP . . C . . N 0 . . . . yes no . . . . -11.870 . 17.265 . -14.084 . -5.228 1.290 0.623 34 . 17977 240 CAL . CAL . . C . . N 0 . . . . yes no . . . . -11.163 . 16.487 . -14.997 . -6.117 1.091 -0.409 35 . 17977 240 CBB . CBB . . C . . N 0 . . . . yes no . . . . -9.824 . 16.801 . -15.165 . -5.711 0.422 -1.558 36 . 17977 240 OAV . OAV . . O . . N 0 . . . . no no . . . . -9.052 . 16.084 . -16.045 . -6.590 0.228 -2.574 37 . 17977 240 CAA . CAA . . C . . N 0 . . . . no no . . . . -9.645 . 15.341 . -17.103 . -7.911 0.744 -2.396 38 . 17977 240 HOAD . HOAD . . H . . N 0 . . . . no no . . . . -17.174 . 20.752 . -20.660 . 6.665 -0.943 -0.771 39 . 17977 240 HBJ . HBJ . . H . . N 0 . . . . no no . . . . -19.834 . 21.492 . -17.894 . 3.767 -3.082 -1.328 40 . 17977 240 HAC1 . HAC1 . . H . . N 0 . . . . no no . . . . -18.655 . 23.668 . -17.054 . 3.832 -1.245 -2.993 41 . 17977 240 HAC2 . HAC2 . . H . . N 0 . . . . no no . . . . -17.759 . 23.619 . -18.610 . 2.156 -1.733 -2.646 42 . 17977 240 HAC3 . HAC3 . . H . . N 0 . . . . no no . . . . -19.550 . 23.758 . -18.608 . 2.816 -0.244 -1.928 43 . 17977 240 HAO . HAO . . H . . N 0 . . . . no no . . . . -19.294 . 19.282 . -18.275 . 2.276 -3.746 -2.042 44 . 17977 240 HAK . HAK . . H . . N 0 . . . . no no . . . . -19.400 . 16.938 . -17.502 . 0.542 -5.478 -2.262 45 . 17977 240 HAJ . HAJ . . H . . N 0 . . . . no no . . . . -18.155 . 16.240 . -15.481 . -1.158 -5.752 -0.502 46 . 17977 240 HAN . HAN . . H . . N 0 . . . . no no . . . . -16.815 . 17.892 . -14.222 . -1.127 -4.295 1.481 47 . 17977 240 HAU1 . HAU1 . . H . . N 0 . . . . no no . . . . -15.896 . 21.098 . -15.526 . 0.133 -2.828 2.891 48 . 17977 240 HAU2 . HAU2 . . H . . N 0 . . . . no no . . . . -17.207 . 21.130 . -14.210 . 1.651 -2.090 2.325 49 . 17977 240 HAB1 . HAB1 . . H . . N 0 . . . . no no . . . . -14.243 . 19.606 . -16.146 . -2.453 -1.715 3.581 50 . 17977 240 HAB2 . HAB2 . . H . . N 0 . . . . no no . . . . -12.859 . 20.504 . -15.436 . -3.396 -1.613 2.075 51 . 17977 240 HAB3 . HAB3 . . H . . N 0 . . . . no no . . . . -12.858 . 18.707 . -15.439 . -2.091 -2.814 2.228 52 . 17977 240 HAT . HAT . . H . . N 0 . . . . no no . . . . -17.780 . 20.443 . -12.044 . 2.570 -0.134 0.916 53 . 17977 240 HAR . HAR . . H . . N 0 . . . . no no . . . . -15.602 . 19.123 . -8.575 . 1.118 3.743 -0.138 54 . 17977 240 HAS . HAS . . H . . N 0 . . . . no no . . . . -13.609 . 18.707 . -9.981 . -1.153 3.103 0.534 55 . 17977 240 HAQ . HAQ . . H . . N 0 . . . . no no . . . . -9.500 . 19.389 . -12.916 . -2.504 -0.230 -0.725 56 . 17977 240 HAM . HAM . . H . . N 0 . . . . no no . . . . -8.214 . 18.083 . -14.582 . -4.101 -0.578 -2.560 57 . 17977 240 HAP . HAP . . H . . N 0 . . . . no no . . . . -12.897 . 16.999 . -13.884 . -5.544 1.810 1.516 58 . 17977 240 HAL . HAL . . H . . N 0 . . . . no no . . . . -11.633 . 15.683 . -15.544 . -7.130 1.456 -0.327 59 . 17977 240 HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . -9.798 . 15.998 . -17.972 . -8.510 0.521 -3.280 60 . 17977 240 HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . -8.981 . 14.510 . -17.384 . -8.367 0.280 -1.522 61 . 17977 240 HAA3 . HAA3 . . H . . N 0 . . . . no no . . . . -10.614 . 14.941 . -16.771 . -7.863 1.823 -2.252 62 . 17977 240 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 OAD CAY no N 1 . 17977 240 2 . SING OAD HOAD no N 2 . 17977 240 3 . DOUB CAY OAF no N 3 . 17977 240 4 . SING CAY CBJ no N 4 . 17977 240 5 . SING CBJ CAC no N 5 . 17977 240 6 . SING CBJ OAW no N 6 . 17977 240 7 . SING CBJ HBJ no N 7 . 17977 240 8 . SING CAC HAC1 no N 8 . 17977 240 9 . SING CAC HAC2 no N 9 . 17977 240 10 . SING CAC HAC3 no N 10 . 17977 240 11 . SING OAW CBF no N 11 . 17977 240 12 . SING CBF CAO yes N 12 . 17977 240 13 . DOUB CBF CBE yes N 13 . 17977 240 14 . DOUB CAO CAK yes N 14 . 17977 240 15 . SING CAO HAO no N 15 . 17977 240 16 . SING CAK CAJ yes N 16 . 17977 240 17 . SING CAK HAK no N 17 . 17977 240 18 . DOUB CAJ CAN yes N 18 . 17977 240 19 . SING CAJ HAJ no N 19 . 17977 240 20 . SING CAN CBE yes N 20 . 17977 240 21 . SING CAN HAN no N 21 . 17977 240 22 . SING CBE CAU no N 22 . 17977 240 23 . SING CAU CBG no N 23 . 17977 240 24 . SING CAU HAU1 no N 24 . 17977 240 25 . SING CAU HAU2 no N 25 . 17977 240 26 . DOUB CBG CBA yes N 26 . 17977 240 27 . SING CBG CBH yes N 27 . 17977 240 28 . SING CBA CAB no N 28 . 17977 240 29 . SING CBA NBK yes N 29 . 17977 240 30 . SING CAB HAB1 no N 30 . 17977 240 31 . SING CAB HAB2 no N 31 . 17977 240 32 . SING CAB HAB3 no N 32 . 17977 240 33 . DOUB CBH CBI yes N 33 . 17977 240 34 . SING CBH CAT yes N 34 . 17977 240 35 . DOUB CAT CBC yes N 35 . 17977 240 36 . SING CAT HAT no N 36 . 17977 240 37 . SING CBC CAR yes N 37 . 17977 240 38 . SING CBC OAX no N 38 . 17977 240 39 . SING OAX CBL no N 39 . 17977 240 40 . SING CBL FAH no N 40 . 17977 240 41 . SING CBL FAI no N 41 . 17977 240 42 . SING CBL FAG no N 42 . 17977 240 43 . DOUB CAR CAS yes N 43 . 17977 240 44 . SING CAR HAR no N 44 . 17977 240 45 . SING CAS CBI yes N 45 . 17977 240 46 . SING CAS HAS no N 46 . 17977 240 47 . SING CBI NBK yes N 47 . 17977 240 48 . SING NBK CAZ no N 48 . 17977 240 49 . SING CAZ CBD no N 49 . 17977 240 50 . DOUB CAZ OAE no N 50 . 17977 240 51 . DOUB CBD CAP yes N 51 . 17977 240 52 . SING CBD CAQ yes N 52 . 17977 240 53 . DOUB CAQ CAM yes N 53 . 17977 240 54 . SING CAQ HAQ no N 54 . 17977 240 55 . SING CAM CBB yes N 55 . 17977 240 56 . SING CAM HAM no N 56 . 17977 240 57 . SING CAP CAL yes N 57 . 17977 240 58 . SING CAP HAP no N 58 . 17977 240 59 . DOUB CAL CBB yes N 59 . 17977 240 60 . SING CAL HAL no N 60 . 17977 240 61 . SING CBB OAV no N 61 . 17977 240 62 . SING OAV CAA no N 62 . 17977 240 63 . SING CAA HAA1 no N 63 . 17977 240 64 . SING CAA HAA2 no N 64 . 17977 240 65 . SING CAA HAA3 no N 65 . 17977 240 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17977 _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 'PPARgamma LBD' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $PPARgamma_LBD . . 1 . . mM . . . . 17977 1 2 MRL20 'natural abundance' . . 2 $240 . . 1 . . mM . . . . 17977 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 17977 _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' 50 . mM 17977 1 pH 7.4 . pH 17977 1 pressure 1 . atm 17977 1 temperature 298 . K 17977 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17977 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17977 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17977 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17977 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17977 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17977 2 'data analysis' 17977 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17977 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17977 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17977 3 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 17977 _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 17977 _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 . . . 17977 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 17977 _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 '3D TROSY-HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 2 '3D TROSY-HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 3 '3D TROSY-HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 4 '3D TROSY-HN(CA)CB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 5 '3D TROSY-HN(COCA)CB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 6 '3D 1H-15N TROSY-NOESY-HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 7 '2D 1H-15N TROSY-HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17977 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17977 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17977 _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 water protons . . . . ppm 4.7 na indirect 0.251449530 . . . . . . . . . 17977 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 17977 1 N 15 water protons . . . . ppm 4.7 na indirect 0.101329118 . . . . . . . . . 17977 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 17977 _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 '3D TROSY-HNCO' . . . 17977 1 2 '3D TROSY-HNCA' . . . 17977 1 3 '3D TROSY-HN(CO)CA' . . . 17977 1 4 '3D TROSY-HN(CA)CB' . . . 17977 1 5 '3D TROSY-HN(COCA)CB' . . . 17977 1 6 '3D 1H-15N TROSY-NOESY-HSQC' . . . 17977 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN C C 13 175.8442 0.0000 . 1 . 115720 . . 203 GLN C . 17977 1 2 . 1 1 2 2 GLN CA C 13 55.4275 0.0000 . 1 . 111955 . . 203 GLN CA . 17977 1 3 . 1 1 2 2 GLN CB C 13 28.8255 0.0000 . 1 . 112900 . . 203 GLN CB . 17977 1 4 . 1 1 3 3 LEU H H 1 8.3775 0.0000 . 1 . 110444 . . 204 LEU H . 17977 1 5 . 1 1 3 3 LEU C C 13 176.6573 0.0000 . 1 . . . . 204 LEU C . 17977 1 6 . 1 1 3 3 LEU CA C 13 54.6315 0.0000 . 1 . 110749 . . 204 LEU CA . 17977 1 7 . 1 1 3 3 LEU CB C 13 41.5397 0.0000 . 1 . 114901 . . 204 LEU CB . 17977 1 8 . 1 1 3 3 LEU N N 15 124.0705 0.0000 . 1 . 110445 . . 204 LEU N . 17977 1 9 . 1 1 4 4 ASN H H 1 8.4683 0.0000 . 1 . 110768 . . 205 ASN H . 17977 1 10 . 1 1 4 4 ASN CA C 13 51.0390 0.0000 . 1 . 110770 . . 205 ASN CA . 17977 1 11 . 1 1 4 4 ASN CB C 13 38.0100 0.0000 . 1 . 113065 . . 205 ASN CB . 17977 1 12 . 1 1 4 4 ASN N N 15 121.2242 0.0000 . 1 . 110769 . . 205 ASN N . 17977 1 13 . 1 1 5 5 PRO C C 13 177.2468 0.0000 . 1 . 115885 . . 206 PRO C . 17977 1 14 . 1 1 5 5 PRO CA C 13 63.4019 0.0000 . 1 . 110674 . . 206 PRO CA . 17977 1 15 . 1 1 5 5 PRO CB C 13 31.1456 0.0000 . 1 . 114274 . . 206 PRO CB . 17977 1 16 . 1 1 6 6 GLU H H 1 8.5840 0.0000 . 1 . 114272 . . 207 GLU H . 17977 1 17 . 1 1 6 6 GLU C C 13 177.3982 0.0000 . 1 . . . . 207 GLU C . 17977 1 18 . 1 1 6 6 GLU CA C 13 56.3178 0.0000 . 1 . 111097 . . 207 GLU CA . 17977 1 19 . 1 1 6 6 GLU CB C 13 28.8197 0.0000 . 1 . 113182 . . 207 GLU CB . 17977 1 20 . 1 1 6 6 GLU N N 15 120.1540 0.0000 . 1 . 114273 . . 207 GLU N . 17977 1 21 . 1 1 7 7 SER H H 1 8.2213 0.0000 . 1 . 114380 . . 208 SER H . 17977 1 22 . 1 1 7 7 SER C C 13 175.3121 0.0000 . 1 . . . . 208 SER C . 17977 1 23 . 1 1 7 7 SER CA C 13 59.5166 0.0000 . 1 . 111934 . . 208 SER CA . 17977 1 24 . 1 1 7 7 SER CB C 13 62.9667 0.0000 . 1 . 114106 . . 208 SER CB . 17977 1 25 . 1 1 7 7 SER N N 15 117.3039 0.0000 . 1 . 114381 . . 208 SER N . 17977 1 26 . 1 1 8 8 ALA H H 1 8.3612 0.0000 . 1 . 114104 . . 209 ALA H . 17977 1 27 . 1 1 8 8 ALA C C 13 179.5364 0.0000 . 1 . . . . 209 ALA C . 17977 1 28 . 1 1 8 8 ALA CA C 13 53.9469 0.0000 . 1 . 112198 . . 209 ALA CA . 17977 1 29 . 1 1 8 8 ALA CB C 13 17.7475 0.0000 . 1 . 114286 . . 209 ALA CB . 17977 1 30 . 1 1 8 8 ALA N N 15 124.9927 0.0000 . 1 . 114105 . . 209 ALA N . 17977 1 31 . 1 1 9 9 ASP H H 1 7.9641 0.0000 . 1 . 114284 . . 210 ASP H . 17977 1 32 . 1 1 9 9 ASP C C 13 178.6313 0.0000 . 1 . . . . 210 ASP C . 17977 1 33 . 1 1 9 9 ASP CA C 13 55.3442 0.0000 . 1 . 111994 . . 210 ASP CA . 17977 1 34 . 1 1 9 9 ASP CB C 13 39.7826 0.0000 . 1 . 113236 . . 210 ASP CB . 17977 1 35 . 1 1 9 9 ASP N N 15 119.3690 0.0000 . 1 . 114285 . . 210 ASP N . 17977 1 36 . 1 1 10 10 LEU H H 1 8.0427 0.0000 . 1 . 114125 . . 211 LEU H . 17977 1 37 . 1 1 10 10 LEU C C 13 181.3274 0.0000 . 1 . 115795 . . 211 LEU C . 17977 1 38 . 1 1 10 10 LEU CA C 13 57.2473 0.0000 . 1 . 112066 . . 211 LEU CA . 17977 1 39 . 1 1 10 10 LEU CB C 13 41.5873 0.0000 . 1 . 113056 . . 211 LEU CB . 17977 1 40 . 1 1 10 10 LEU N N 15 122.7767 0.0000 . 1 . 114126 . . 211 LEU N . 17977 1 41 . 1 1 11 11 ARG H H 1 8.2715 0.0000 . 1 . 112064 . . 212 ARG H . 17977 1 42 . 1 1 11 11 ARG C C 13 179.1171 0.0000 . 1 . . . . 212 ARG C . 17977 1 43 . 1 1 11 11 ARG CA C 13 56.9331 0.0000 . 1 . 110407 . . 212 ARG CA . 17977 1 44 . 1 1 11 11 ARG CB C 13 26.7391 0.0000 . 1 . 112903 . . 212 ARG CB . 17977 1 45 . 1 1 11 11 ARG N N 15 120.9254 0.0000 . 1 . 112065 . . 212 ARG N . 17977 1 46 . 1 1 12 12 ALA H H 1 8.1335 0.0000 . 1 . 114107 . . 213 ALA H . 17977 1 47 . 1 1 12 12 ALA C C 13 180.8855 0.0000 . 1 . . . . 213 ALA C . 17977 1 48 . 1 1 12 12 ALA CA C 13 54.5801 0.0000 . 1 . 112048 . . 213 ALA CA . 17977 1 49 . 1 1 12 12 ALA CB C 13 16.8739 0.0000 . 1 . 113125 . . 213 ALA CB . 17977 1 50 . 1 1 12 12 ALA N N 15 125.1387 0.0000 . 1 . 114108 . . 213 ALA N . 17977 1 51 . 1 1 13 13 LEU H H 1 7.9256 0.0000 . 1 . 114185 . . 214 LEU H . 17977 1 52 . 1 1 13 13 LEU C C 13 177.9325 0.0000 . 1 . . . . 214 LEU C . 17977 1 53 . 1 1 13 13 LEU CA C 13 57.3621 0.0000 . 1 . 110629 . . 214 LEU CA . 17977 1 54 . 1 1 13 13 LEU CB C 13 40.5836 0.0000 . 1 . 114208 . . 214 LEU CB . 17977 1 55 . 1 1 13 13 LEU N N 15 121.6960 0.0000 . 1 . 114186 . . 214 LEU N . 17977 1 56 . 1 1 14 14 ALA H H 1 7.5152 0.0000 . 1 . 114206 . . 215 ALA H . 17977 1 57 . 1 1 14 14 ALA C C 13 179.7243 0.0000 . 1 . . . . 215 ALA C . 17977 1 58 . 1 1 14 14 ALA CA C 13 55.5960 0.0000 . 1 . 116737 . . 215 ALA CA . 17977 1 59 . 1 1 14 14 ALA CB C 13 18.1044 0.0000 . 1 . 116731 . . 215 ALA CB . 17977 1 60 . 1 1 14 14 ALA N N 15 120.4172 0.0000 . 1 . 114207 . . 215 ALA N . 17977 1 61 . 1 1 15 15 LYS H H 1 7.8831 0.0000 . 1 . 116720 . . 216 LYS H . 17977 1 62 . 1 1 15 15 LYS C C 13 177.5487 0.0000 . 1 . . . . 216 LYS C . 17977 1 63 . 1 1 15 15 LYS CA C 13 58.6886 0.0000 . 1 . 110701 . . 216 LYS CA . 17977 1 64 . 1 1 15 15 LYS CB C 13 31.3195 0.0000 . 1 . 116728 . . 216 LYS CB . 17977 1 65 . 1 1 15 15 LYS N N 15 120.0783 0.0000 . 1 . 116721 . . 216 LYS N . 17977 1 66 . 1 1 16 16 HIS H H 1 8.3195 0.0000 . 1 . 114224 . . 217 HIS H . 17977 1 67 . 1 1 16 16 HIS C C 13 179.4288 0.0000 . 1 . . . . 217 HIS C . 17977 1 68 . 1 1 16 16 HIS CA C 13 59.7389 0.0000 . 1 . 110698 . . 217 HIS CA . 17977 1 69 . 1 1 16 16 HIS CB C 13 30.4069 0.0000 . 1 . 113167 . . 217 HIS CB . 17977 1 70 . 1 1 16 16 HIS N N 15 120.3833 0.0000 . 1 . 114225 . . 217 HIS N . 17977 1 71 . 1 1 17 17 LEU H H 1 8.4423 0.0000 . 1 . 117620 . . 218 LEU H . 17977 1 72 . 1 1 17 17 LEU C C 13 178.5143 0.0000 . 1 . 115831 . . 218 LEU C . 17977 1 73 . 1 1 17 17 LEU CA C 13 57.3342 0.0000 . 1 . 116692 . . 218 LEU CA . 17977 1 74 . 1 1 17 17 LEU CB C 13 38.5671 0.0000 . 1 . 113074 . . 218 LEU CB . 17977 1 75 . 1 1 17 17 LEU N N 15 119.2190 0.0000 . 1 . 117621 . . 218 LEU N . 17977 1 76 . 1 1 18 18 TYR H H 1 8.2530 0.0000 . 1 . 114209 . . 219 TYR H . 17977 1 77 . 1 1 18 18 TYR C C 13 176.7073 0.0000 . 1 . . . . 219 TYR C . 17977 1 78 . 1 1 18 18 TYR CA C 13 60.4047 0.0000 . 1 . 110806 . . 219 TYR CA . 17977 1 79 . 1 1 18 18 TYR CB C 13 36.7949 0.0000 . 1 . 114262 . . 219 TYR CB . 17977 1 80 . 1 1 18 18 TYR N N 15 120.7621 0.0000 . 1 . 114210 . . 219 TYR N . 17977 1 81 . 1 1 19 19 ASP H H 1 8.7362 0.0000 . 1 . 114260 . . 220 ASP H . 17977 1 82 . 1 1 19 19 ASP C C 13 179.7182 0.0000 . 1 . . . . 220 ASP C . 17977 1 83 . 1 1 19 19 ASP CA C 13 57.0825 0.0000 . 1 . 112372 . . 220 ASP CA . 17977 1 84 . 1 1 19 19 ASP CB C 13 39.2448 0.0000 . 1 . 114463 . . 220 ASP CB . 17977 1 85 . 1 1 19 19 ASP N N 15 119.7749 0.0000 . 1 . 114261 . . 220 ASP N . 17977 1 86 . 1 1 20 20 SER H H 1 7.9774 0.0000 . 1 . 114461 . . 221 SER H . 17977 1 87 . 1 1 20 20 SER C C 13 176.4294 0.0000 . 1 . . . . 221 SER C . 17977 1 88 . 1 1 20 20 SER CA C 13 60.8622 0.0000 . 1 . 111184 . . 221 SER CA . 17977 1 89 . 1 1 20 20 SER N N 15 115.7225 0.0000 . 1 . 114462 . . 221 SER N . 17977 1 90 . 1 1 21 21 TYR H H 1 9.0968 0.0000 . 1 . 112631 . . 222 TYR H . 17977 1 91 . 1 1 21 21 TYR C C 13 176.4867 0.0000 . 1 . . . . 222 TYR C . 17977 1 92 . 1 1 21 21 TYR CA C 13 60.8327 0.0000 . 1 . 117732 . . 222 TYR CA . 17977 1 93 . 1 1 21 21 TYR N N 15 129.2934 0.0000 . 1 . 112632 . . 222 TYR N . 17977 1 94 . 1 1 22 22 ILE H H 1 8.3479 0.0000 . 1 . 114956 . . 223 ILE H . 17977 1 95 . 1 1 22 22 ILE C C 13 178.8645 0.0000 . 1 . . . . 223 ILE C . 17977 1 96 . 1 1 22 22 ILE CA C 13 61.5616 0.0000 . 1 . 112165 . . 223 ILE CA . 17977 1 97 . 1 1 22 22 ILE CB C 13 35.5448 0.0000 . 1 . 113371 . . 223 ILE CB . 17977 1 98 . 1 1 22 22 ILE N N 15 118.0134 0.0000 . 1 . 114957 . . 223 ILE N . 17977 1 99 . 1 1 23 23 LYS H H 1 7.1667 0.0000 . 1 . 114311 . . 224 LYS H . 17977 1 100 . 1 1 23 23 LYS C C 13 178.0351 0.0000 . 1 . . . . 224 LYS C . 17977 1 101 . 1 1 23 23 LYS CA C 13 58.0184 0.0000 . 1 . 111313 . . 224 LYS CA . 17977 1 102 . 1 1 23 23 LYS CB C 13 31.8853 0.0000 . 1 . 114469 . . 224 LYS CB . 17977 1 103 . 1 1 23 23 LYS N N 15 118.6211 0.0000 . 1 . 114312 . . 224 LYS N . 17977 1 104 . 1 1 24 24 SER H H 1 7.4962 0.0000 . 1 . 114467 . . 225 SER H . 17977 1 105 . 1 1 24 24 SER C C 13 172.6301 0.0000 . 1 . . . . 225 SER C . 17977 1 106 . 1 1 24 24 SER CA C 13 61.2688 0.0000 . 1 . 116932 . . 225 SER CA . 17977 1 107 . 1 1 24 24 SER CB C 13 63.7824 0.0000 . 1 . 113575 . . 225 SER CB . 17977 1 108 . 1 1 24 24 SER N N 15 114.9000 0.0000 . 1 . 114468 . . 225 SER N . 17977 1 109 . 1 1 25 25 PHE H H 1 7.3405 0.0000 . 1 . 116930 . . 226 PHE H . 17977 1 110 . 1 1 25 25 PHE CA C 13 53.2612 0.0000 . 1 . 116935 . . 226 PHE CA . 17977 1 111 . 1 1 25 25 PHE N N 15 118.6723 0.0000 . 1 . 116931 . . 226 PHE N . 17977 1 112 . 1 1 26 26 PRO C C 13 177.8574 0.0000 . 1 . 115894 . . 227 PRO C . 17977 1 113 . 1 1 26 26 PRO CA C 13 64.0208 0.0000 . 1 . 110677 . . 227 PRO CA . 17977 1 114 . 1 1 26 26 PRO CB C 13 31.4911 0.0000 . 1 . 114229 . . 227 PRO CB . 17977 1 115 . 1 1 27 27 LEU H H 1 7.9073 0.0000 . 1 . 114227 . . 228 LEU H . 17977 1 116 . 1 1 27 27 LEU C C 13 174.5589 0.0000 . 1 . . . . 228 LEU C . 17977 1 117 . 1 1 27 27 LEU CA C 13 53.2276 0.0000 . 1 . 117397 . . 228 LEU CA . 17977 1 118 . 1 1 27 27 LEU CB C 13 39.8537 0.0000 . 1 . 116764 . . 228 LEU CB . 17977 1 119 . 1 1 28 28 THR H H 1 6.7254 0.0000 . 1 . 117383 . . 229 THR H . 17977 1 120 . 1 1 28 28 THR C C 13 173.7834 0.0000 . 1 . 115711 . . 229 THR C . 17977 1 121 . 1 1 28 28 THR CA C 13 59.5758 0.0000 . 1 . 110398 . . 229 THR CA . 17977 1 122 . 1 1 28 28 THR CB C 13 69.4507 0.0000 . 1 . 114103 . . 229 THR CB . 17977 1 123 . 1 1 28 28 THR N N 15 114.3154 0.0000 . 1 . 117384 . . 229 THR N . 17977 1 124 . 1 1 29 29 LYS H H 1 10.3985 0.0000 . 1 . 114101 . . 230 LYS H . 17977 1 125 . 1 1 29 29 LYS C C 13 179.1726 0.0000 . 1 . . . . 230 LYS C . 17977 1 126 . 1 1 29 29 LYS CA C 13 60.8773 0.0000 . 1 . 112060 . . 230 LYS CA . 17977 1 127 . 1 1 29 29 LYS CB C 13 31.0731 0.0000 . 1 . 114223 . . 230 LYS CB . 17977 1 128 . 1 1 29 29 LYS N N 15 125.6837 0.0000 . 1 . 114102 . . 230 LYS N . 17977 1 129 . 1 1 30 30 ALA H H 1 9.2095 0.0000 . 1 . 114221 . . 231 ALA H . 17977 1 130 . 1 1 30 30 ALA C C 13 181.6523 0.0000 . 1 . . . . 231 ALA C . 17977 1 131 . 1 1 30 30 ALA CA C 13 54.8015 0.0000 . 1 . 116797 . . 231 ALA CA . 17977 1 132 . 1 1 30 30 ALA CB C 13 17.2933 0.0000 . 1 . 113122 . . 231 ALA CB . 17977 1 133 . 1 1 30 30 ALA N N 15 120.7378 0.0000 . 1 . 114222 . . 231 ALA N . 17977 1 134 . 1 1 31 31 LYS H H 1 7.5885 0.0000 . 1 . 116795 . . 232 LYS H . 17977 1 135 . 1 1 31 31 LYS C C 13 178.8044 0.0000 . 1 . 116308 . . 232 LYS C . 17977 1 136 . 1 1 31 31 LYS CA C 13 58.8630 0.0000 . 1 . 111976 . . 232 LYS CA . 17977 1 137 . 1 1 31 31 LYS CB C 13 32.1270 0.0000 . 1 . 116803 . . 232 LYS CB . 17977 1 138 . 1 1 31 31 LYS N N 15 118.7964 0.0000 . 1 . 116796 . . 232 LYS N . 17977 1 139 . 1 1 32 32 ALA H H 1 8.4943 0.0000 . 1 . 111974 . . 233 ALA H . 17977 1 140 . 1 1 32 32 ALA C C 13 179.9192 0.0000 . 1 . . . . 233 ALA C . 17977 1 141 . 1 1 32 32 ALA CA C 13 55.0689 0.0000 . 1 . 111220 . . 233 ALA CA . 17977 1 142 . 1 1 32 32 ALA CB C 13 18.3793 0.0000 . 1 . 117712 . . 233 ALA CB . 17977 1 143 . 1 1 32 32 ALA N N 15 122.7058 0.0000 . 1 . 111975 . . 233 ALA N . 17977 1 144 . 1 1 33 33 ARG H H 1 9.1842 0.0000 . 1 . 114470 . . 234 ARG H . 17977 1 145 . 1 1 33 33 ARG C C 13 179.6460 0.0000 . 1 . . . . 234 ARG C . 17977 1 146 . 1 1 33 33 ARG CA C 13 57.5666 0.0000 . 1 . 110500 . . 234 ARG CA . 17977 1 147 . 1 1 33 33 ARG CB C 13 27.2829 0.0000 . 1 . 117717 . . 234 ARG CB . 17977 1 148 . 1 1 33 33 ARG N N 15 115.7369 0.0000 . 1 . 114471 . . 234 ARG N . 17977 1 149 . 1 1 34 34 ALA H H 1 7.4755 0.0000 . 1 . 114149 . . 235 ALA H . 17977 1 150 . 1 1 34 34 ALA C C 13 179.6889 0.0000 . 1 . . . . 235 ALA C . 17977 1 151 . 1 1 34 34 ALA CA C 13 54.8157 0.0000 . 1 . 110524 . . 235 ALA CA . 17977 1 152 . 1 1 34 34 ALA CB C 13 16.9575 0.0000 . 1 . 112954 . . 235 ALA CB . 17977 1 153 . 1 1 34 34 ALA N N 15 123.1267 0.0000 . 1 . 114150 . . 235 ALA N . 17977 1 154 . 1 1 35 35 ILE H H 1 7.4949 0.0000 . 1 . 114350 . . 236 ILE H . 17977 1 155 . 1 1 35 35 ILE C C 13 179.2430 0.0000 . 1 . . . . 236 ILE C . 17977 1 156 . 1 1 35 35 ILE CA C 13 64.5347 0.0000 . 1 . 110914 . . 236 ILE CA . 17977 1 157 . 1 1 35 35 ILE CB C 13 37.4381 0.0000 . 1 . 113266 . . 236 ILE CB . 17977 1 158 . 1 1 35 35 ILE N N 15 118.8932 0.0000 . 1 . 114351 . . 236 ILE N . 17977 1 159 . 1 1 36 36 LEU H H 1 8.3026 0.0000 . 1 . 117560 . . 237 LEU H . 17977 1 160 . 1 1 36 36 LEU C C 13 178.7570 0.0000 . 1 . 116197 . . 237 LEU C . 17977 1 161 . 1 1 36 36 LEU CA C 13 57.0336 0.0000 . 1 . 117574 . . 237 LEU CA . 17977 1 162 . 1 1 36 36 LEU CB C 13 41.7350 0.0000 . 1 . 114955 . . 237 LEU CB . 17977 1 163 . 1 1 36 36 LEU N N 15 119.0069 0.0000 . 1 . 117561 . . 237 LEU N . 17977 1 164 . 1 1 37 37 THR H H 1 7.8279 0.0000 . 1 . 111533 . . 238 THR H . 17977 1 165 . 1 1 37 37 THR C C 13 175.5481 0.0000 . 1 . . . . 238 THR C . 17977 1 166 . 1 1 37 37 THR CA C 13 62.0456 0.0000 . 1 . 117855 . . 238 THR CA . 17977 1 167 . 1 1 37 37 THR CB C 13 69.7399 0.0000 . 1 . 113851 . . 238 THR CB . 17977 1 168 . 1 1 37 37 THR N N 15 109.2762 0.0000 . 1 . 111534 . . 238 THR N . 17977 1 169 . 1 1 38 38 GLY H H 1 7.4776 0.0000 . 1 . 114695 . . 239 GLY H . 17977 1 170 . 1 1 38 38 GLY C C 13 174.7588 0.0000 . 1 . . . . 239 GLY C . 17977 1 171 . 1 1 38 38 GLY CA C 13 45.9173 0.0000 . 1 . 110779 . . 239 GLY CA . 17977 1 172 . 1 1 38 38 GLY N N 15 110.5482 0.0000 . 1 . 114696 . . 239 GLY N . 17977 1 173 . 1 1 39 39 LYS H H 1 8.2208 0.0000 . 1 . 110750 . . 240 LYS H . 17977 1 174 . 1 1 39 39 LYS C C 13 176.9075 0.0000 . 1 . . . . 240 LYS C . 17977 1 175 . 1 1 39 39 LYS CA C 13 55.5174 0.0000 . 1 . 112492 . . 240 LYS CA . 17977 1 176 . 1 1 39 39 LYS CB C 13 31.5806 0.0000 . 1 . 113173 . . 240 LYS CB . 17977 1 177 . 1 1 39 39 LYS N N 15 120.6130 0.0000 . 1 . 110751 . . 240 LYS N . 17977 1 178 . 1 1 40 40 THR H H 1 7.8013 0.0000 . 1 . 114740 . . 241 THR H . 17977 1 179 . 1 1 40 40 THR CA C 13 60.6595 0.0000 . 1 . 111400 . . 241 THR CA . 17977 1 180 . 1 1 40 40 THR CB C 13 68.9705 0.0000 . 1 . 113632 . . 241 THR CB . 17977 1 181 . 1 1 40 40 THR N N 15 113.3482 0.0000 . 1 . 114741 . . 241 THR N . 17977 1 182 . 1 1 42 42 ASP C C 13 175.7551 0.0000 . 1 . 115909 . . 243 ASP C . 17977 1 183 . 1 1 42 42 ASP CA C 13 54.4091 0.0000 . 1 . 112132 . . 243 ASP CA . 17977 1 184 . 1 1 42 42 ASP CB C 13 40.4036 0.0000 . 1 . 114247 . . 243 ASP CB . 17977 1 185 . 1 1 43 43 LYS H H 1 7.9186 0.0000 . 1 . 114245 . . 244 LYS H . 17977 1 186 . 1 1 43 43 LYS C C 13 176.0253 0.0000 . 1 . . . . 244 LYS C . 17977 1 187 . 1 1 43 43 LYS CA C 13 55.1527 0.0000 . 1 . 110872 . . 244 LYS CA . 17977 1 188 . 1 1 43 43 LYS N N 15 119.7225 0.0000 . 1 . 114246 . . 244 LYS N . 17977 1 189 . 1 1 44 44 SER H H 1 8.0633 0.0000 . 1 . 110888 . . 245 SER H . 17977 1 190 . 1 1 44 44 SER N N 15 119.4464 0.0000 . 1 . 110889 . . 245 SER N . 17977 1 191 . 1 1 95 95 ILE C C 13 177.2414 0.0000 . 1 . 116035 . . 296 ILE C . 17977 1 192 . 1 1 95 95 ILE CA C 13 65.0474 0.0000 . 1 . 111829 . . 296 ILE CA . 17977 1 193 . 1 1 95 95 ILE CB C 13 37.5630 0.0000 . 1 . 114367 . . 296 ILE CB . 17977 1 194 . 1 1 96 96 THR H H 1 8.1880 0.0000 . 1 . 114365 . . 297 THR H . 17977 1 195 . 1 1 96 96 THR C C 13 175.4190 0.0000 . 1 . . . . 297 THR C . 17977 1 196 . 1 1 96 96 THR CA C 13 67.2935 0.0000 . 1 . 110902 . . 297 THR CA . 17977 1 197 . 1 1 96 96 THR CB C 13 68.1259 0.0000 . 1 . 113341 . . 297 THR CB . 17977 1 198 . 1 1 96 96 THR N N 15 117.7876 0.0000 . 1 . 114366 . . 297 THR N . 17977 1 199 . 1 1 97 97 GLU H H 1 7.6669 0.0000 . 1 . 113111 . . 298 GLU H . 17977 1 200 . 1 1 97 97 GLU C C 13 179.5171 0.0000 . 1 . . . . 298 GLU C . 17977 1 201 . 1 1 97 97 GLU CA C 13 58.7359 0.0000 . 1 . 111775 . . 298 GLU CA . 17977 1 202 . 1 1 97 97 GLU CB C 13 28.0308 0.0000 . 1 . 113113 . . 298 GLU CB . 17977 1 203 . 1 1 97 97 GLU N N 15 120.9373 0.0000 . 1 . 113112 . . 298 GLU N . 17977 1 204 . 1 1 98 98 TYR H H 1 8.0471 0.0000 . 1 . 114179 . . 299 TYR H . 17977 1 205 . 1 1 98 98 TYR CA C 13 61.1083 0.0000 . 1 . 110575 . . 299 TYR CA . 17977 1 206 . 1 1 98 98 TYR CB C 13 38.0217 0.0000 . 1 . 113068 . . 299 TYR CB . 17977 1 207 . 1 1 98 98 TYR N N 15 121.4379 0.0000 . 1 . 114180 . . 299 TYR N . 17977 1 208 . 1 1 99 99 ALA C C 13 178.2973 0.0000 . 1 . 116176 . . 300 ALA C . 17977 1 209 . 1 1 99 99 ALA CA C 13 53.9237 0.0000 . 1 . 111511 . . 300 ALA CA . 17977 1 210 . 1 1 99 99 ALA CB C 13 16.7918 0.0000 . 1 . 114691 . . 300 ALA CB . 17977 1 211 . 1 1 100 100 LYS H H 1 7.2064 0.0000 . 1 . 114689 . . 301 LYS H . 17977 1 212 . 1 1 100 100 LYS C C 13 178.2219 0.0000 . 1 . . . . 301 LYS C . 17977 1 213 . 1 1 100 100 LYS CA C 13 58.3998 0.0000 . 1 . 111508 . . 301 LYS CA . 17977 1 214 . 1 1 100 100 LYS CB C 13 31.1788 0.0000 . 1 . 117226 . . 301 LYS CB . 17977 1 215 . 1 1 100 100 LYS N N 15 111.4670 0.0000 . 1 . 114690 . . 301 LYS N . 17977 1 216 . 1 1 101 101 SER H H 1 7.8311 0.0000 . 1 . 117209 . . 302 SER H . 17977 1 217 . 1 1 101 101 SER C C 13 175.0586 0.0000 . 1 . . . . 302 SER C . 17977 1 218 . 1 1 101 101 SER CA C 13 58.6305 0.0000 . 1 . 111913 . . 302 SER CA . 17977 1 219 . 1 1 101 101 SER CB C 13 63.8471 0.0000 . 1 . 117220 . . 302 SER CB . 17977 1 220 . 1 1 101 101 SER N N 15 116.6692 0.0000 . 1 . 117210 . . 302 SER N . 17977 1 221 . 1 1 102 102 ILE H H 1 7.6930 0.0000 . 1 . 114092 . . 303 ILE H . 17977 1 222 . 1 1 102 102 ILE CA C 13 60.1872 0.0000 . 1 . 110353 . . 303 ILE CA . 17977 1 223 . 1 1 102 102 ILE N N 15 128.4289 0.0000 . 1 . 114093 . . 303 ILE N . 17977 1 224 . 1 1 103 103 PRO C C 13 176.2215 0.0000 . 1 . 116170 . . 304 PRO C . 17977 1 225 . 1 1 103 103 PRO CA C 13 64.6947 0.0000 . 1 . 111436 . . 304 PRO CA . 17977 1 226 . 1 1 103 103 PRO CB C 13 30.2182 0.0000 . 1 . . . . 304 PRO CB . 17977 1 227 . 1 1 104 104 GLY H H 1 8.6082 0.0000 . 1 . 114608 . . 305 GLY H . 17977 1 228 . 1 1 104 104 GLY C C 13 176.5889 0.0000 . 1 . 115717 . . 305 GLY C . 17977 1 229 . 1 1 104 104 GLY CA C 13 44.8984 0.0000 . 1 . 110452 . . 305 GLY CA . 17977 1 230 . 1 1 104 104 GLY N N 15 112.4237 0.0000 . 1 . 114609 . . 305 GLY N . 17977 1 231 . 1 1 105 105 PHE H H 1 8.2523 0.0000 . 1 . 114749 . . 306 PHE H . 17977 1 232 . 1 1 105 105 PHE C C 13 177.0345 0.0000 . 1 . . . . 306 PHE C . 17977 1 233 . 1 1 105 105 PHE CA C 13 62.5955 0.0000 . 1 . 110419 . . 306 PHE CA . 17977 1 234 . 1 1 105 105 PHE CB C 13 40.1045 0.0000 . 1 . 113857 . . 306 PHE CB . 17977 1 235 . 1 1 105 105 PHE N N 15 124.5092 0.0000 . 1 . 114750 . . 306 PHE N . 17977 1 236 . 1 1 106 106 VAL H H 1 8.2358 0.0000 . 1 . 114701 . . 307 VAL H . 17977 1 237 . 1 1 106 106 VAL C C 13 175.9554 0.0000 . 1 . . . . 307 VAL C . 17977 1 238 . 1 1 106 106 VAL CA C 13 62.9315 0.0000 . 1 . 117100 . . 307 VAL CA . 17977 1 239 . 1 1 106 106 VAL CB C 13 30.1275 0.0000 . 1 . 117109 . . 307 VAL CB . 17977 1 240 . 1 1 106 106 VAL N N 15 107.3777 0.0000 . 1 . 114702 . . 307 VAL N . 17977 1 241 . 1 1 107 107 ASN H H 1 7.0413 0.0000 . 1 . 117098 . . 308 ASN H . 17977 1 242 . 1 1 107 107 ASN C C 13 175.8583 0.0000 . 1 . . . . 308 ASN C . 17977 1 243 . 1 1 107 107 ASN CA C 13 52.4496 0.0000 . 1 . 117103 . . 308 ASN CA . 17977 1 244 . 1 1 107 107 ASN CB C 13 38.5890 0.0000 . 1 . 117106 . . 308 ASN CB . 17977 1 245 . 1 1 107 107 ASN N N 15 116.6180 0.0000 . 1 . 117099 . . 308 ASN N . 17977 1 246 . 1 1 108 108 LEU H H 1 7.1526 0.0000 . 1 . 114218 . . 309 LEU H . 17977 1 247 . 1 1 108 108 LEU C C 13 177.5479 0.0000 . 1 . . . . 309 LEU C . 17977 1 248 . 1 1 108 108 LEU CA C 13 53.7271 0.0000 . 1 . 112828 . . 309 LEU CA . 17977 1 249 . 1 1 108 108 LEU CB C 13 40.9946 0.0000 . 1 . 113062 . . 309 LEU CB . 17977 1 250 . 1 1 108 108 LEU N N 15 120.9755 0.0000 . 1 . 114219 . . 309 LEU N . 17977 1 251 . 1 1 109 109 ASP H H 1 9.0761 0.0000 . 1 . 114878 . . 310 ASP H . 17977 1 252 . 1 1 109 109 ASP C C 13 177.5661 0.0000 . 1 . . . . 310 ASP C . 17977 1 253 . 1 1 109 109 ASP CA C 13 55.1152 0.0000 . 1 . 110434 . . 310 ASP CA . 17977 1 254 . 1 1 109 109 ASP CB C 13 42.5090 0.0000 . 1 . 112888 . . 310 ASP CB . 17977 1 255 . 1 1 109 109 ASP N N 15 124.2487 0.0000 . 1 . 114879 . . 310 ASP N . 17977 1 256 . 1 1 110 110 LEU H H 1 8.5803 0.0000 . 1 . 114095 . . 311 LEU H . 17977 1 257 . 1 1 110 110 LEU C C 13 179.0621 0.0000 . 1 . . . . 311 LEU C . 17977 1 258 . 1 1 110 110 LEU CA C 13 58.3866 0.0000 . 1 . 111193 . . 311 LEU CA . 17977 1 259 . 1 1 110 110 LEU CB C 13 41.1626 0.0000 . 1 . 113521 . . 311 LEU CB . 17977 1 260 . 1 1 110 110 LEU N N 15 128.3699 0.0000 . 1 . 114096 . . 311 LEU N . 17977 1 261 . 1 1 111 111 ASN H H 1 8.6652 0.0000 . 1 . 114458 . . 312 ASN H . 17977 1 262 . 1 1 111 111 ASN C C 13 178.0160 0.0000 . 1 . . . . 312 ASN C . 17977 1 263 . 1 1 111 111 ASN CA C 13 56.1824 0.0000 . 1 . 111208 . . 312 ASN CA . 17977 1 264 . 1 1 111 111 ASN CB C 13 37.4381 0.0000 . 1 . 113527 . . 312 ASN CB . 17977 1 265 . 1 1 111 111 ASN N N 15 115.6564 0.0000 . 1 . 114459 . . 312 ASN N . 17977 1 266 . 1 1 112 112 ASP H H 1 7.5288 0.0000 . 1 . 114974 . . 313 ASP H . 17977 1 267 . 1 1 112 112 ASP C C 13 177.8142 0.0000 . 1 . . . . 313 ASP C . 17977 1 268 . 1 1 112 112 ASP CA C 13 57.0269 0.0000 . 1 . 110737 . . 313 ASP CA . 17977 1 269 . 1 1 112 112 ASP CB C 13 38.7578 0.0000 . 1 . 113071 . . 313 ASP CB . 17977 1 270 . 1 1 112 112 ASP N N 15 120.9772 0.0000 . 1 . 114975 . . 313 ASP N . 17977 1 271 . 1 1 113 113 GLN H H 1 7.9812 0.0000 . 1 . 114251 . . 314 GLN H . 17977 1 272 . 1 1 113 113 GLN C C 13 178.1595 0.0000 . 1 . . . . 314 GLN C . 17977 1 273 . 1 1 113 113 GLN CA C 13 59.9725 0.0000 . 1 . 111844 . . 314 GLN CA . 17977 1 274 . 1 1 113 113 GLN CB C 13 28.0221 0.0000 . 1 . 114391 . . 314 GLN CB . 17977 1 275 . 1 1 113 113 GLN N N 15 119.7151 0.0000 . 1 . 114252 . . 314 GLN N . 17977 1 276 . 1 1 114 114 VAL H H 1 7.4204 0.0000 . 1 . 114389 . . 315 VAL H . 17977 1 277 . 1 1 114 114 VAL C C 13 179.2862 0.0000 . 1 . . . . 315 VAL C . 17977 1 278 . 1 1 114 114 VAL CA C 13 66.2370 0.0000 . 1 . 111847 . . 315 VAL CA . 17977 1 279 . 1 1 114 114 VAL CB C 13 30.7975 0.0000 . 1 . 113464 . . 315 VAL CB . 17977 1 280 . 1 1 114 114 VAL N N 15 117.0318 0.0000 . 1 . 114390 . . 315 VAL N . 17977 1 281 . 1 1 115 115 THR H H 1 8.3190 0.0000 . 1 . 111770 . . 316 THR H . 17977 1 282 . 1 1 115 115 THR C C 13 175.9612 0.0000 . 1 . . . . 316 THR C . 17977 1 283 . 1 1 115 115 THR CA C 13 66.6524 0.0000 . 1 . 116644 . . 316 THR CA . 17977 1 284 . 1 1 115 115 THR CB C 13 68.1021 0.0000 . 1 . 116674 . . 316 THR CB . 17977 1 285 . 1 1 115 115 THR N N 15 120.8439 0.0000 . 1 . 111771 . . 316 THR N . 17977 1 286 . 1 1 116 116 LEU H H 1 8.8678 0.0000 . 1 . 111890 . . 317 LEU H . 17977 1 287 . 1 1 116 116 LEU CA C 13 57.6812 0.0000 . 1 . 111892 . . 317 LEU CA . 17977 1 288 . 1 1 116 116 LEU N N 15 120.0570 0.0000 . 1 . 111891 . . 317 LEU N . 17977 1 289 . 1 1 118 118 LYS C C 13 176.4026 0.0000 . 1 . 116179 . . 319 LYS C . 17977 1 290 . 1 1 118 118 LYS CA C 13 59.8391 0.0000 . 1 . 117463 . . 319 LYS CA . 17977 1 291 . 1 1 118 118 LYS CB C 13 32.3600 0.0000 . 1 . 117436 . . 319 LYS CB . 17977 1 292 . 1 1 119 119 TYR H H 1 7.3400 0.0000 . 1 . 116177 . . 320 TYR H . 17977 1 293 . 1 1 119 119 TYR C C 13 177.3573 0.0000 . 1 . . . . 320 TYR C . 17977 1 294 . 1 1 119 119 TYR CA C 13 59.9408 0.0000 . 1 . 112603 . . 320 TYR CA . 17977 1 295 . 1 1 119 119 TYR CB C 13 39.0016 0.0000 . 1 . 117448 . . 320 TYR CB . 17977 1 296 . 1 1 119 119 TYR N N 15 109.5280 0.0000 . 1 . 116178 . . 320 TYR N . 17977 1 297 . 1 1 120 120 GLY H H 1 7.9698 0.0000 . 1 . 111557 . . 321 GLY H . 17977 1 298 . 1 1 120 120 GLY C C 13 176.1266 0.0000 . 1 . . . . 321 GLY C . 17977 1 299 . 1 1 120 120 GLY CA C 13 45.9741 0.0000 . 1 . 111901 . . 321 GLY CA . 17977 1 300 . 1 1 120 120 GLY N N 15 105.4757 0.0000 . 1 . 111558 . . 321 GLY N . 17977 1 301 . 1 1 121 121 VAL H H 1 8.2562 0.0000 . 1 . 112346 . . 322 VAL H . 17977 1 302 . 1 1 121 121 VAL CA C 13 67.7433 0.0000 . 1 . 111166 . . 322 VAL CA . 17977 1 303 . 1 1 121 121 VAL CB C 13 28.6367 0.0000 . 1 . 113479 . . 322 VAL CB . 17977 1 304 . 1 1 121 121 VAL N N 15 116.5920 0.0000 . 1 . 112347 . . 322 VAL N . 17977 1 305 . 1 1 127 127 THR C C 13 176.0053 0.0000 . 1 . 115846 . . 328 THR C . 17977 1 306 . 1 1 127 127 THR CA C 13 62.5808 0.0000 . 1 . 111604 . . 328 THR CA . 17977 1 307 . 1 1 128 128 MET H H 1 8.6895 0.0000 . 1 . 111602 . . 329 MET H . 17977 1 308 . 1 1 128 128 MET C C 13 179.4232 0.0000 . 1 . . . . 329 MET C . 17977 1 309 . 1 1 128 128 MET CA C 13 56.5979 0.0000 . 1 . 110626 . . 329 MET CA . 17977 1 310 . 1 1 128 128 MET N N 15 121.4403 0.0000 . 1 . 111603 . . 329 MET N . 17977 1 311 . 1 1 129 129 LEU H H 1 8.8125 0.0000 . 1 . 116438 . . 330 LEU H . 17977 1 312 . 1 1 129 129 LEU CA C 13 56.4156 0.0000 . 1 . 116464 . . 330 LEU CA . 17977 1 313 . 1 1 129 129 LEU CB C 13 41.6704 0.0000 . 1 . 116440 . . 330 LEU CB . 17977 1 314 . 1 1 129 129 LEU N N 15 123.2532 0.0000 . 1 . 116439 . . 330 LEU N . 17977 1 315 . 1 1 130 130 ALA C C 13 179.3208 0.0000 . 1 . 116164 . . 331 ALA C . 17977 1 316 . 1 1 130 130 ALA CA C 13 55.3005 0.0000 . 1 . 112558 . . 331 ALA CA . 17977 1 317 . 1 1 130 130 ALA CB C 13 16.0895 0.0000 . 1 . 114694 . . 331 ALA CB . 17977 1 318 . 1 1 131 131 SER H H 1 7.1266 0.0000 . 1 . 114692 . . 332 SER H . 17977 1 319 . 1 1 131 131 SER C C 13 173.8036 0.0000 . 1 . . . . 332 SER C . 17977 1 320 . 1 1 131 131 SER CA C 13 60.5732 0.0000 . 1 . 111187 . . 332 SER CA . 17977 1 321 . 1 1 131 131 SER CB C 13 63.0421 0.0000 . 1 . 113725 . . 332 SER CB . 17977 1 322 . 1 1 131 131 SER N N 15 112.1755 0.0000 . 1 . 114693 . . 332 SER N . 17977 1 323 . 1 1 132 132 LEU H H 1 7.5758 0.0000 . 1 . 114392 . . 333 LEU H . 17977 1 324 . 1 1 132 132 LEU C C 13 175.1847 0.0000 . 1 . . . . 333 LEU C . 17977 1 325 . 1 1 132 132 LEU CA C 13 53.5788 0.0000 . 1 . 117376 . . 333 LEU CA . 17977 1 326 . 1 1 132 132 LEU CB C 13 40.7938 0.0000 . 1 . 117379 . . 333 LEU CB . 17977 1 327 . 1 1 132 132 LEU N N 15 116.4498 0.0000 . 1 . 114393 . . 333 LEU N . 17977 1 328 . 1 1 133 133 MET H H 1 7.2633 0.0000 . 1 . 117359 . . 334 MET H . 17977 1 329 . 1 1 133 133 MET C C 13 177.0152 0.0000 . 1 . . . . 334 MET C . 17977 1 330 . 1 1 133 133 MET CA C 13 55.1985 0.0000 . 1 . 117034 . . 334 MET CA . 17977 1 331 . 1 1 133 133 MET CB C 13 36.9352 0.0000 . 1 . 117367 . . 334 MET CB . 17977 1 332 . 1 1 133 133 MET N N 15 115.9235 0.0000 . 1 . 117360 . . 334 MET N . 17977 1 333 . 1 1 134 134 ASN H H 1 8.7842 0.0000 . 1 . 117032 . . 335 ASN H . 17977 1 334 . 1 1 134 134 ASN C C 13 175.3633 0.0000 . 1 . . . . 335 ASN C . 17977 1 335 . 1 1 134 134 ASN CA C 13 51.4433 0.0000 . 1 . 117409 . . 335 ASN CA . 17977 1 336 . 1 1 134 134 ASN CB C 13 39.7576 0.0000 . 1 . 117424 . . 335 ASN CB . 17977 1 337 . 1 1 134 134 ASN N N 15 118.2906 0.0000 . 1 . 117033 . . 335 ASN N . 17977 1 338 . 1 1 135 135 LYS H H 1 8.3115 0.0000 . 1 . 117404 . . 336 LYS H . 17977 1 339 . 1 1 135 135 LYS C C 13 175.9507 0.0000 . 1 . . . . 336 LYS C . 17977 1 340 . 1 1 135 135 LYS CA C 13 58.2514 0.0000 . 1 . 117334 . . 336 LYS CA . 17977 1 341 . 1 1 135 135 LYS CB C 13 30.9681 0.0000 . 1 . 117352 . . 336 LYS CB . 17977 1 342 . 1 1 135 135 LYS N N 15 113.0365 0.0000 . 1 . 117405 . . 336 LYS N . 17977 1 343 . 1 1 136 136 ASP H H 1 8.3541 0.0000 . 1 . 117332 . . 337 ASP H . 17977 1 344 . 1 1 136 136 ASP C C 13 177.8291 0.0000 . 1 . . . . 337 ASP C . 17977 1 345 . 1 1 136 136 ASP CA C 13 54.5027 0.0000 . 1 . 117337 . . 337 ASP CA . 17977 1 346 . 1 1 136 136 ASP CB C 13 42.6795 0.0000 . 1 . 117340 . . 337 ASP CB . 17977 1 347 . 1 1 136 136 ASP N N 15 116.0773 0.0000 . 1 . 117333 . . 337 ASP N . 17977 1 348 . 1 1 137 137 GLY H H 1 8.1649 0.0000 . 1 . 114671 . . 338 GLY H . 17977 1 349 . 1 1 137 137 GLY C C 13 168.6591 0.0000 . 1 . . . . 338 GLY C . 17977 1 350 . 1 1 137 137 GLY CA C 13 47.7610 0.0000 . 1 . 111145 . . 338 GLY CA . 17977 1 351 . 1 1 137 137 GLY N N 15 112.0227 0.0000 . 1 . 114672 . . 338 GLY N . 17977 1 352 . 1 1 138 138 VAL H H 1 8.0757 0.0000 . 1 . 111098 . . 339 VAL H . 17977 1 353 . 1 1 138 138 VAL C C 13 172.3398 0.0000 . 1 . . . . 339 VAL C . 17977 1 354 . 1 1 138 138 VAL CA C 13 57.1553 0.0000 . 1 . 111100 . . 339 VAL CA . 17977 1 355 . 1 1 138 138 VAL N N 15 116.8861 0.0000 . 1 . 111099 . . 339 VAL N . 17977 1 356 . 1 1 139 139 LEU H H 1 8.4783 0.0000 . 1 . 112607 . . 340 LEU H . 17977 1 357 . 1 1 139 139 LEU CA C 13 54.9069 0.0000 . 1 . 111574 . . 340 LEU CA . 17977 1 358 . 1 1 139 139 LEU N N 15 127.4743 0.0000 . 1 . 112608 . . 340 LEU N . 17977 1 359 . 1 1 143 143 GLY C C 13 173.2700 0.0000 . 1 . 117202 . . 344 GLY C . 17977 1 360 . 1 1 143 143 GLY CA C 13 44.8995 0.0000 . 1 . 117193 . . 344 GLY CA . 17977 1 361 . 1 1 144 144 GLN H H 1 7.7531 0.0000 . 1 . 117188 . . 345 GLN H . 17977 1 362 . 1 1 144 144 GLN C C 13 176.5396 0.0000 . 1 . . . . 345 GLN C . 17977 1 363 . 1 1 144 144 GLN CA C 13 57.0336 0.0000 . 1 . 117190 . . 345 GLN CA . 17977 1 364 . 1 1 144 144 GLN N N 15 116.8064 0.0000 . 1 . 117189 . . 345 GLN N . 17977 1 365 . 1 1 145 145 GLY H H 1 8.0601 0.0000 . 1 . 111569 . . 346 GLY H . 17977 1 366 . 1 1 145 145 GLY C C 13 171.2765 0.0000 . 1 . . . . 346 GLY C . 17977 1 367 . 1 1 145 145 GLY CA C 13 43.2100 0.0000 . 1 . 112012 . . 346 GLY CA . 17977 1 368 . 1 1 145 145 GLY N N 15 104.4257 0.0000 . 1 . 111570 . . 346 GLY N . 17977 1 369 . 1 1 146 146 PHE H H 1 8.8720 0.0000 . 1 . 114887 . . 347 PHE H . 17977 1 370 . 1 1 146 146 PHE C C 13 173.1308 0.0000 . 1 . . . . 347 PHE C . 17977 1 371 . 1 1 146 146 PHE CA C 13 56.2233 0.0000 . 1 . 111685 . . 347 PHE CA . 17977 1 372 . 1 1 146 146 PHE N N 15 123.0483 0.0000 . 1 . 114888 . . 347 PHE N . 17977 1 373 . 1 1 147 147 MET H H 1 8.9817 0.0000 . 1 . 112718 . . 348 MET H . 17977 1 374 . 1 1 147 147 MET CA C 13 53.5501 0.0000 . 1 . 110371 . . 348 MET CA . 17977 1 375 . 1 1 147 147 MET N N 15 128.3965 0.0000 . 1 . 112719 . . 348 MET N . 17977 1 376 . 1 1 148 148 THR C C 13 174.3829 0.0000 . 1 . 115702 . . 349 THR C . 17977 1 377 . 1 1 148 148 THR CA C 13 61.5349 0.0000 . 1 . 110377 . . 349 THR CA . 17977 1 378 . 1 1 148 148 THR CB C 13 69.2108 0.0000 . 1 . 114715 . . 349 THR CB . 17977 1 379 . 1 1 149 149 ARG H H 1 8.6109 0.0000 . 1 . 114713 . . 350 ARG H . 17977 1 380 . 1 1 149 149 ARG C C 13 179.1137 0.0000 . 1 . . . . 350 ARG C . 17977 1 381 . 1 1 149 149 ARG CA C 13 58.4250 0.0000 . 1 . 110383 . . 350 ARG CA . 17977 1 382 . 1 1 149 149 ARG N N 15 126.4659 0.0000 . 1 . 114714 . . 350 ARG N . 17977 1 383 . 1 1 150 150 GLU H H 1 8.4714 0.0000 . 1 . 111059 . . 351 GLU H . 17977 1 384 . 1 1 150 150 GLU C C 13 178.5851 0.0000 . 1 . . . . 351 GLU C . 17977 1 385 . 1 1 150 150 GLU CA C 13 58.6590 0.0000 . 1 . 116584 . . 351 GLU CA . 17977 1 386 . 1 1 150 150 GLU CB C 13 28.4296 0.0000 . 1 . 113386 . . 351 GLU CB . 17977 1 387 . 1 1 150 150 GLU N N 15 117.6269 0.0000 . 1 . 111060 . . 351 GLU N . 17977 1 388 . 1 1 151 151 PHE H H 1 7.9286 0.0000 . 1 . 116579 . . 352 PHE H . 17977 1 389 . 1 1 151 151 PHE N N 15 121.8610 0.0000 . 1 . 116580 . . 352 PHE N . 17977 1 390 . 1 1 153 153 LYS C C 13 177.2614 0.0000 . 1 . 116149 . . 354 LYS C . 17977 1 391 . 1 1 153 153 LYS CA C 13 57.0264 0.0000 . 1 . 112441 . . 354 LYS CA . 17977 1 392 . 1 1 154 154 SER H H 1 7.5065 0.0000 . 1 . 111314 . . 355 SER H . 17977 1 393 . 1 1 154 154 SER C C 13 174.4758 0.0000 . 1 . . . . 355 SER C . 17977 1 394 . 1 1 154 154 SER CA C 13 58.8308 0.0000 . 1 . 111316 . . 355 SER CA . 17977 1 395 . 1 1 154 154 SER N N 15 114.3517 0.0000 . 1 . 111315 . . 355 SER N . 17977 1 396 . 1 1 155 155 LEU H H 1 6.8425 0.0000 . 1 . 116513 . . 356 LEU H . 17977 1 397 . 1 1 155 155 LEU C C 13 176.5704 0.0000 . 1 . . . . 356 LEU C . 17977 1 398 . 1 1 155 155 LEU CA C 13 54.1660 0.0000 . 1 . 110884 . . 356 LEU CA . 17977 1 399 . 1 1 155 155 LEU CB C 13 41.2849 0.0000 . 1 . 113224 . . 356 LEU CB . 17977 1 400 . 1 1 155 155 LEU N N 15 122.9985 0.0000 . 1 . 116514 . . 356 LEU N . 17977 1 401 . 1 1 156 156 ARG H H 1 8.5514 0.0000 . 1 . 114239 . . 357 ARG H . 17977 1 402 . 1 1 156 156 ARG C C 13 176.8188 0.0000 . 1 . . . . 357 ARG C . 17977 1 403 . 1 1 156 156 ARG CA C 13 55.0942 0.0000 . 1 . 110866 . . 357 ARG CA . 17977 1 404 . 1 1 156 156 ARG CB C 13 28.7854 0.0000 . 1 . 114007 . . 357 ARG CB . 17977 1 405 . 1 1 156 156 ARG N N 15 119.3954 0.0000 . 1 . 114240 . . 357 ARG N . 17977 1 406 . 1 1 157 157 LYS H H 1 8.6634 0.0000 . 1 . 114113 . . 358 LYS H . 17977 1 407 . 1 1 157 157 LYS CA C 13 55.1500 0.0000 . 1 . 111766 . . 358 LYS CA . 17977 1 408 . 1 1 157 157 LYS CB C 13 30.2346 0.0000 . 1 . 112897 . . 358 LYS CB . 17977 1 409 . 1 1 157 157 LYS N N 15 124.0620 0.0000 . 1 . 114114 . . 358 LYS N . 17977 1 410 . 1 1 158 158 PRO C C 13 175.7146 0.0000 . 1 . 116254 . . 359 PRO C . 17977 1 411 . 1 1 158 158 PRO CA C 13 63.3459 0.0000 . 1 . 112786 . . 359 PRO CA . 17977 1 412 . 1 1 159 159 PHE H H 1 8.1849 0.0000 . 1 . 110423 . . 360 PHE H . 17977 1 413 . 1 1 159 159 PHE C C 13 178.5628 0.0000 . 1 . . . . 360 PHE C . 17977 1 414 . 1 1 159 159 PHE CA C 13 61.5849 0.0000 . 1 . 110425 . . 360 PHE CA . 17977 1 415 . 1 1 159 159 PHE N N 15 124.5037 0.0000 . 1 . 110424 . . 360 PHE N . 17977 1 416 . 1 1 160 160 GLY H H 1 7.3894 0.0000 . 1 . 112793 . . 361 GLY H . 17977 1 417 . 1 1 160 160 GLY C C 13 174.7192 0.0000 . 1 . . . . 361 GLY C . 17977 1 418 . 1 1 160 160 GLY CA C 13 46.5889 0.0000 . 1 . 111538 . . 361 GLY CA . 17977 1 419 . 1 1 160 160 GLY N N 15 109.1217 0.0000 . 1 . 112794 . . 361 GLY N . 17977 1 420 . 1 1 161 161 ASP H H 1 7.3764 0.0000 . 1 . 116279 . . 362 ASP H . 17977 1 421 . 1 1 161 161 ASP C C 13 179.3639 0.0000 . 1 . . . . 362 ASP C . 17977 1 422 . 1 1 161 161 ASP CA C 13 53.2262 0.0000 . 1 . 117820 . . 362 ASP CA . 17977 1 423 . 1 1 161 161 ASP N N 15 118.8225 0.0000 . 1 . 116280 . . 362 ASP N . 17977 1 424 . 1 1 162 162 PHE H H 1 7.9144 0.0000 . 1 . 114773 . . 363 PHE H . 17977 1 425 . 1 1 162 162 PHE CA C 13 60.3180 0.0000 . 1 . 111877 . . 363 PHE CA . 17977 1 426 . 1 1 162 162 PHE N N 15 125.5560 0.0000 . 1 . 114774 . . 363 PHE N . 17977 1 427 . 1 1 167 167 PHE C C 13 178.7059 0.0000 . 1 . 116047 . . 368 PHE C . 17977 1 428 . 1 1 167 167 PHE CA C 13 62.1960 0.0000 . 1 . 111631 . . 368 PHE CA . 17977 1 429 . 1 1 168 168 GLU H H 1 8.2654 0.0000 . 1 . 111629 . . 369 GLU H . 17977 1 430 . 1 1 168 168 GLU C C 13 179.8105 0.0000 . 1 . . . . 369 GLU C . 17977 1 431 . 1 1 168 168 GLU CA C 13 58.8633 0.0000 . 1 . 111067 . . 369 GLU CA . 17977 1 432 . 1 1 168 168 GLU N N 15 117.0494 0.0000 . 1 . 111630 . . 369 GLU N . 17977 1 433 . 1 1 169 169 PHE H H 1 7.6315 0.0000 . 1 . 114335 . . 370 PHE H . 17977 1 434 . 1 1 169 169 PHE C C 13 176.9823 0.0000 . 1 . . . . 370 PHE C . 17977 1 435 . 1 1 169 169 PHE CA C 13 60.7845 0.0000 . 1 . 110470 . . 370 PHE CA . 17977 1 436 . 1 1 169 169 PHE CB C 13 38.2204 0.0000 . 1 . 117769 . . 370 PHE CB . 17977 1 437 . 1 1 169 169 PHE N N 15 119.0532 0.0000 . 1 . 114336 . . 370 PHE N . 17977 1 438 . 1 1 170 170 ALA H H 1 8.4955 0.0000 . 1 . 113936 . . 371 ALA H . 17977 1 439 . 1 1 170 170 ALA C C 13 179.1782 0.0000 . 1 . . . . 371 ALA C . 17977 1 440 . 1 1 170 170 ALA CA C 13 55.5956 0.0000 . 1 . 110509 . . 371 ALA CA . 17977 1 441 . 1 1 170 170 ALA CB C 13 20.2517 0.0000 . 1 . 117779 . . 371 ALA CB . 17977 1 442 . 1 1 170 170 ALA N N 15 123.0195 0.0000 . 1 . 113937 . . 371 ALA N . 17977 1 443 . 1 1 171 171 VAL H H 1 8.3741 0.0000 . 1 . 117771 . . 372 VAL H . 17977 1 444 . 1 1 171 171 VAL C C 13 179.6628 0.0000 . 1 . 116836 . . 372 VAL C . 17977 1 445 . 1 1 171 171 VAL CA C 13 65.9275 0.0000 . 1 . 116827 . . 372 VAL CA . 17977 1 446 . 1 1 171 171 VAL CB C 13 30.9928 0.0000 . 1 . 116842 . . 372 VAL CB . 17977 1 447 . 1 1 171 171 VAL N N 15 115.9761 0.0000 . 1 . 117772 . . 372 VAL N . 17977 1 448 . 1 1 172 172 LYS H H 1 6.7196 0.0000 . 1 . 116825 . . 373 LYS H . 17977 1 449 . 1 1 172 172 LYS C C 13 178.7593 0.0000 . 1 . . . . 373 LYS C . 17977 1 450 . 1 1 172 172 LYS CA C 13 58.2359 0.0000 . 1 . 116830 . . 373 LYS CA . 17977 1 451 . 1 1 172 172 LYS N N 15 118.6508 0.0000 . 1 . 116826 . . 373 LYS N . 17977 1 452 . 1 1 173 173 PHE H H 1 8.7385 0.0000 . 1 . 116489 . . 374 PHE H . 17977 1 453 . 1 1 173 173 PHE C C 13 179.3419 0.0000 . 1 . 115948 . . 374 PHE C . 17977 1 454 . 1 1 173 173 PHE CA C 13 61.6224 0.0000 . 1 . 112096 . . 374 PHE CA . 17977 1 455 . 1 1 173 173 PHE CB C 13 39.5563 0.0000 . 1 . 114235 . . 374 PHE CB . 17977 1 456 . 1 1 173 173 PHE N N 15 123.3285 0.0000 . 1 . 116490 . . 374 PHE N . 17977 1 457 . 1 1 174 174 ASN H H 1 9.4625 0.0000 . 1 . 114233 . . 375 ASN H . 17977 1 458 . 1 1 174 174 ASN C C 13 178.8485 0.0000 . 1 . . . . 375 ASN C . 17977 1 459 . 1 1 174 174 ASN CA C 13 54.2907 0.0000 . 1 . 110863 . . 375 ASN CA . 17977 1 460 . 1 1 174 174 ASN CB C 13 36.4976 0.0000 . 1 . 113245 . . 375 ASN CB . 17977 1 461 . 1 1 174 174 ASN N N 15 119.5018 0.0000 . 1 . 114234 . . 375 ASN N . 17977 1 462 . 1 1 175 175 ALA H H 1 6.9667 0.0000 . 1 . 114131 . . 376 ALA H . 17977 1 463 . 1 1 175 175 ALA C C 13 178.1519 0.0000 . 1 . . . . 376 ALA C . 17977 1 464 . 1 1 175 175 ALA CA C 13 53.2787 0.0000 . 1 . 110539 . . 376 ALA CA . 17977 1 465 . 1 1 175 175 ALA CB C 13 16.8485 0.0000 . 1 . 114451 . . 376 ALA CB . 17977 1 466 . 1 1 175 175 ALA N N 15 123.1166 0.0000 . 1 . 114132 . . 376 ALA N . 17977 1 467 . 1 1 176 176 LEU H H 1 7.1953 0.0000 . 1 . 114449 . . 377 LEU H . 17977 1 468 . 1 1 176 176 LEU C C 13 175.9304 0.0000 . 1 . . . . 377 LEU C . 17977 1 469 . 1 1 176 176 LEU CA C 13 55.4070 0.0000 . 1 . 111229 . . 377 LEU CA . 17977 1 470 . 1 1 176 176 LEU CB C 13 39.4409 0.0000 . 1 . 114700 . . 377 LEU CB . 17977 1 471 . 1 1 176 176 LEU N N 15 116.3396 0.0000 . 1 . 114450 . . 377 LEU N . 17977 1 472 . 1 1 177 177 GLU H H 1 7.2620 0.0000 . 1 . 114698 . . 378 GLU H . 17977 1 473 . 1 1 177 177 GLU C C 13 175.5242 0.0000 . 1 . . . . 378 GLU C . 17977 1 474 . 1 1 177 177 GLU CA C 13 56.0679 0.0000 . 1 . 111529 . . 378 GLU CA . 17977 1 475 . 1 1 177 177 GLU CB C 13 25.4858 0.0000 . 1 . 113491 . . 378 GLU CB . 17977 1 476 . 1 1 177 177 GLU N N 15 110.1202 0.0000 . 1 . 114699 . . 378 GLU N . 17977 1 477 . 1 1 178 178 LEU H H 1 8.0466 0.0000 . 1 . 114443 . . 379 LEU H . 17977 1 478 . 1 1 178 178 LEU C C 13 178.4322 0.0000 . 1 . . . . 379 LEU C . 17977 1 479 . 1 1 178 178 LEU CA C 13 54.6365 0.0000 . 1 . 111130 . . 379 LEU CA . 17977 1 480 . 1 1 178 178 LEU CB C 13 40.6133 0.0000 . 1 . 113428 . . 379 LEU CB . 17977 1 481 . 1 1 178 178 LEU N N 15 116.6103 0.0000 . 1 . 114444 . . 379 LEU N . 17977 1 482 . 1 1 179 179 ASP H H 1 9.6176 0.0000 . 1 . 114122 . . 380 ASP H . 17977 1 483 . 1 1 179 179 ASP C C 13 176.8164 0.0000 . 1 . . . . 380 ASP C . 17977 1 484 . 1 1 179 179 ASP CA C 13 51.1347 0.0000 . 1 . 111136 . . 380 ASP CA . 17977 1 485 . 1 1 179 179 ASP CB C 13 42.2654 0.0000 . 1 . 112969 . . 380 ASP CB . 17977 1 486 . 1 1 179 179 ASP N N 15 122.7988 0.0000 . 1 . 114123 . . 380 ASP N . 17977 1 487 . 1 1 180 180 ASP H H 1 8.7839 0.0000 . 1 . 111134 . . 381 ASP H . 17977 1 488 . 1 1 180 180 ASP C C 13 176.2269 0.0000 . 1 . . . . 381 ASP C . 17977 1 489 . 1 1 180 180 ASP CA C 13 58.6326 0.0000 . 1 . 111058 . . 381 ASP CA . 17977 1 490 . 1 1 180 180 ASP CB C 13 43.4704 0.0000 . 1 . 113416 . . 381 ASP CB . 17977 1 491 . 1 1 180 180 ASP N N 15 117.0876 0.0000 . 1 . 111135 . . 381 ASP N . 17977 1 492 . 1 1 181 181 SER H H 1 8.1195 0.0000 . 1 . 114401 . . 382 SER H . 17977 1 493 . 1 1 181 181 SER C C 13 176.5462 0.0000 . 1 . . . . 382 SER C . 17977 1 494 . 1 1 181 181 SER CA C 13 61.3787 0.0000 . 1 . 110464 . . 382 SER CA . 17977 1 495 . 1 1 181 181 SER N N 15 115.9355 0.0000 . 1 . 114402 . . 382 SER N . 17977 1 496 . 1 1 182 182 ASP H H 1 7.5344 0.0000 . 1 . 114119 . . 383 ASP H . 17977 1 497 . 1 1 182 182 ASP C C 13 179.1769 0.0000 . 1 . . . . 383 ASP C . 17977 1 498 . 1 1 182 182 ASP CA C 13 56.5322 0.0000 . 1 . 110503 . . 383 ASP CA . 17977 1 499 . 1 1 182 182 ASP CB C 13 42.5163 0.0000 . 1 . 112909 . . 383 ASP CB . 17977 1 500 . 1 1 182 182 ASP N N 15 122.9792 0.0000 . 1 . 114120 . . 383 ASP N . 17977 1 501 . 1 1 183 183 LEU H H 1 8.5619 0.0000 . 1 . 116291 . . 384 LEU H . 17977 1 502 . 1 1 183 183 LEU CB C 13 41.8495 0.0000 . 1 . 113044 . . 384 LEU CB . 17977 1 503 . 1 1 183 183 LEU N N 15 120.7599 0.0000 . 1 . 116292 . . 384 LEU N . 17977 1 504 . 1 1 191 191 ILE C C 13 177.7797 0.0000 . 1 . 117487 . . 392 ILE C . 17977 1 505 . 1 1 191 191 ILE CA C 13 64.8911 0.0000 . 1 . 117490 . . 392 ILE CA . 17977 1 506 . 1 1 192 192 LEU H H 1 7.4286 0.0000 . 1 . 117476 . . 393 LEU H . 17977 1 507 . 1 1 192 192 LEU C C 13 173.3714 0.0000 . 1 . . . . 393 LEU C . 17977 1 508 . 1 1 192 192 LEU CA C 13 51.0609 0.0000 . 1 . 117478 . . 393 LEU CA . 17977 1 509 . 1 1 192 192 LEU N N 15 126.0449 0.0000 . 1 . 117477 . . 393 LEU N . 17977 1 510 . 1 1 193 193 SER H H 1 6.8711 0.0000 . 1 . 111317 . . 394 SER H . 17977 1 511 . 1 1 193 193 SER C C 13 174.1909 0.0000 . 1 . 116173 . . 394 SER C . 17977 1 512 . 1 1 193 193 SER CA C 13 57.9043 0.0000 . 1 . 111472 . . 394 SER CA . 17977 1 513 . 1 1 193 193 SER CB C 13 64.0649 0.0000 . 1 . 117753 . . 394 SER CB . 17977 1 514 . 1 1 193 193 SER N N 15 114.1229 0.0000 . 1 . 111318 . . 394 SER N . 17977 1 515 . 1 1 194 194 GLY H H 1 8.6485 0.0000 . 1 . 114656 . . 395 GLY H . 17977 1 516 . 1 1 194 194 GLY C C 13 172.6329 0.0000 . 1 . . . . 395 GLY C . 17977 1 517 . 1 1 194 194 GLY CA C 13 45.4160 0.0000 . 1 . 117232 . . 395 GLY CA . 17977 1 518 . 1 1 194 194 GLY N N 15 111.8612 0.0000 . 1 . 114657 . . 395 GLY N . 17977 1 519 . 1 1 195 195 ASP H H 1 8.1546 0.0000 . 1 . 117227 . . 396 ASP H . 17977 1 520 . 1 1 195 195 ASP C C 13 176.8796 0.0000 . 1 . . . . 396 ASP C . 17977 1 521 . 1 1 195 195 ASP CA C 13 51.8077 0.0000 . 1 . 117229 . . 396 ASP CA . 17977 1 522 . 1 1 195 195 ASP CB C 13 38.7490 0.0000 . 1 . 113452 . . 396 ASP CB . 17977 1 523 . 1 1 195 195 ASP N N 15 116.6628 0.0000 . 1 . 117228 . . 396 ASP N . 17977 1 524 . 1 1 196 196 ARG H H 1 6.6072 0.0000 . 1 . 114416 . . 397 ARG H . 17977 1 525 . 1 1 196 196 ARG CA C 13 52.0914 0.0000 . 1 . 111853 . . 397 ARG CA . 17977 1 526 . 1 1 196 196 ARG CB C 13 26.6203 0.0000 . 1 . 113488 . . 397 ARG CB . 17977 1 527 . 1 1 196 196 ARG N N 15 116.4464 0.0000 . 1 . 114417 . . 397 ARG N . 17977 1 528 . 1 1 197 197 PRO C C 13 177.4542 0.0000 . 1 . 116200 . . 398 PRO C . 17977 1 529 . 1 1 197 197 PRO CA C 13 62.7361 0.0000 . 1 . 111541 . . 398 PRO CA . 17977 1 530 . 1 1 197 197 PRO CB C 13 30.8889 0.0000 . 1 . . . . 398 PRO CB . 17977 1 531 . 1 1 198 198 GLY H H 1 8.4072 0.0000 . 1 . 114707 . . 399 GLY H . 17977 1 532 . 1 1 198 198 GLY C C 13 176.0707 0.0000 . 1 . 115912 . . 399 GLY C . 17977 1 533 . 1 1 198 198 GLY CA C 13 45.0737 0.0000 . 1 . 110893 . . 399 GLY CA . 17977 1 534 . 1 1 198 198 GLY N N 15 107.6708 0.0000 . 1 . 114708 . . 399 GLY N . 17977 1 535 . 1 1 199 199 LEU H H 1 6.7419 0.0000 . 1 . 114908 . . 400 LEU H . 17977 1 536 . 1 1 199 199 LEU C C 13 177.2430 0.0000 . 1 . . . . 400 LEU C . 17977 1 537 . 1 1 199 199 LEU CA C 13 54.3116 0.0000 . 1 . 111916 . . 400 LEU CA . 17977 1 538 . 1 1 199 199 LEU CB C 13 42.1506 0.0000 . 1 . 113131 . . 400 LEU CB . 17977 1 539 . 1 1 199 199 LEU N N 15 120.0007 0.0000 . 1 . 114909 . . 400 LEU N . 17977 1 540 . 1 1 200 200 LEU H H 1 11.5543 0.0000 . 1 . 110363 . . 401 LEU H . 17977 1 541 . 1 1 200 200 LEU C C 13 178.8768 0.0000 . 1 . . . . 401 LEU C . 17977 1 542 . 1 1 200 200 LEU CA C 13 56.4175 0.0000 . 1 . 110716 . . 401 LEU CA . 17977 1 543 . 1 1 200 200 LEU CB C 13 41.3452 0.0000 . 1 . 113134 . . 401 LEU CB . 17977 1 544 . 1 1 200 200 LEU N N 15 127.9946 0.0000 . 1 . 110364 . . 401 LEU N . 17977 1 545 . 1 1 201 201 ASN H H 1 8.9920 0.0000 . 1 . 114236 . . 402 ASN H . 17977 1 546 . 1 1 201 201 ASN C C 13 174.6285 0.0000 . 1 . . . . 402 ASN C . 17977 1 547 . 1 1 201 201 ASN CA C 13 50.6881 0.0000 . 1 . 112009 . . 402 ASN CA . 17977 1 548 . 1 1 201 201 ASN CB C 13 37.7182 0.0000 . 1 . 114169 . . 402 ASN CB . 17977 1 549 . 1 1 201 201 ASN N N 15 120.1505 0.0000 . 1 . 114237 . . 402 ASN N . 17977 1 550 . 1 1 202 202 VAL H H 1 8.3054 0.0000 . 1 . 114167 . . 403 VAL H . 17977 1 551 . 1 1 202 202 VAL C C 13 177.6228 0.0000 . 1 . . . . 403 VAL C . 17977 1 552 . 1 1 202 202 VAL CA C 13 65.8508 0.0000 . 1 . 110566 . . 403 VAL CA . 17977 1 553 . 1 1 202 202 VAL CB C 13 31.7741 0.0000 . 1 . 112990 . . 403 VAL CB . 17977 1 554 . 1 1 202 202 VAL N N 15 122.3998 0.0000 . 1 . 114168 . . 403 VAL N . 17977 1 555 . 1 1 203 203 LYS H H 1 8.2652 0.0000 . 1 . 111779 . . 404 LYS H . 17977 1 556 . 1 1 203 203 LYS CB C 13 28.4548 0.0000 . 1 . 113959 . . 404 LYS CB . 17977 1 557 . 1 1 203 203 LYS N N 15 121.4454 0.0000 . 1 . 111780 . . 404 LYS N . 17977 1 558 . 1 1 204 204 PRO C C 13 179.5267 0.0000 . 1 . 116011 . . 405 PRO C . 17977 1 559 . 1 1 204 204 PRO CA C 13 65.1312 0.0000 . 1 . 112213 . . 405 PRO CA . 17977 1 560 . 1 1 204 204 PRO CB C 13 30.0644 0.0000 . 1 . 114325 . . 405 PRO CB . 17977 1 561 . 1 1 205 205 ILE H H 1 6.7472 0.0000 . 1 . 114323 . . 406 ILE H . 17977 1 562 . 1 1 205 205 ILE C C 13 177.1243 0.0000 . 1 . . . . 406 ILE C . 17977 1 563 . 1 1 205 205 ILE CA C 13 64.8873 0.0000 . 1 . 110665 . . 406 ILE CA . 17977 1 564 . 1 1 205 205 ILE CB C 13 37.9122 0.0000 . 1 . 114214 . . 406 ILE CB . 17977 1 565 . 1 1 205 205 ILE N N 15 118.2377 0.0000 . 1 . 114324 . . 406 ILE N . 17977 1 566 . 1 1 206 206 GLU H H 1 8.0381 0.0000 . 1 . 114212 . . 407 GLU H . 17977 1 567 . 1 1 206 206 GLU C C 13 179.4044 0.0000 . 1 . . . . 407 GLU C . 17977 1 568 . 1 1 206 206 GLU CA C 13 58.9373 0.0000 . 1 . 110710 . . 407 GLU CA . 17977 1 569 . 1 1 206 206 GLU CB C 13 28.6491 0.0000 . 1 . 113185 . . 407 GLU CB . 17977 1 570 . 1 1 206 206 GLU N N 15 120.2675 0.0000 . 1 . 114213 . . 407 GLU N . 17977 1 571 . 1 1 207 207 ASP H H 1 8.4352 0.0000 . 1 . 117614 . . 408 ASP H . 17977 1 572 . 1 1 207 207 ASP C C 13 179.6033 0.0000 . 1 . . . . 408 ASP C . 17977 1 573 . 1 1 207 207 ASP CA C 13 57.1513 0.0000 . 1 . 110734 . . 408 ASP CA . 17977 1 574 . 1 1 207 207 ASP N N 15 118.9947 0.0000 . 1 . 117615 . . 408 ASP N . 17977 1 575 . 1 1 208 208 ILE H H 1 7.3933 0.0000 . 1 . 114203 . . 409 ILE H . 17977 1 576 . 1 1 208 208 ILE C C 13 179.1062 0.0000 . 1 . . . . 409 ILE C . 17977 1 577 . 1 1 208 208 ILE CA C 13 64.9903 0.0000 . 1 . 112018 . . 409 ILE CA . 17977 1 578 . 1 1 208 208 ILE CB C 13 37.7927 0.0000 . 1 . 114166 . . 409 ILE CB . 17977 1 579 . 1 1 208 208 ILE N N 15 120.9566 0.0000 . 1 . 114204 . . 409 ILE N . 17977 1 580 . 1 1 209 209 GLN H H 1 9.0313 0.0000 . 1 . 110561 . . 410 GLN H . 17977 1 581 . 1 1 209 209 GLN C C 13 178.3165 0.0000 . 1 . . . . 410 GLN C . 17977 1 582 . 1 1 209 209 GLN CA C 13 59.6039 0.0000 . 1 . 116959 . . 410 GLN CA . 17977 1 583 . 1 1 209 209 GLN CB C 13 27.2875 0.0000 . 1 . 116977 . . 410 GLN CB . 17977 1 584 . 1 1 209 209 GLN N N 15 121.8263 0.0000 . 1 . 110562 . . 410 GLN N . 17977 1 585 . 1 1 210 210 ASP H H 1 8.8089 0.0000 . 1 . 116957 . . 411 ASP H . 17977 1 586 . 1 1 210 210 ASP C C 13 178.8225 0.0000 . 1 . . . . 411 ASP C . 17977 1 587 . 1 1 210 210 ASP CA C 13 57.5463 0.0000 . 1 . 117553 . . 411 ASP CA . 17977 1 588 . 1 1 210 210 ASP CB C 13 40.7352 0.0000 . 1 . 116965 . . 411 ASP CB . 17977 1 589 . 1 1 210 210 ASP N N 15 118.0688 0.0000 . 1 . 116958 . . 411 ASP N . 17977 1 590 . 1 1 211 211 ASN H H 1 7.1181 0.0000 . 1 . 117536 . . 412 ASN H . 17977 1 591 . 1 1 211 211 ASN C C 13 177.5806 0.0000 . 1 . . . . 412 ASN C . 17977 1 592 . 1 1 211 211 ASN CA C 13 56.1614 0.0000 . 1 . 117541 . . 412 ASN CA . 17977 1 593 . 1 1 211 211 ASN CB C 13 38.4147 0.0000 . 1 . 114907 . . 412 ASN CB . 17977 1 594 . 1 1 211 211 ASN N N 15 118.1112 0.0000 . 1 . 117537 . . 412 ASN N . 17977 1 595 . 1 1 212 212 LEU H H 1 8.2567 0.0000 . 1 . 114905 . . 413 LEU H . 17977 1 596 . 1 1 212 212 LEU C C 13 179.0424 0.0000 . 1 . . . . 413 LEU C . 17977 1 597 . 1 1 212 212 LEU CA C 13 57.4518 0.0000 . 1 . 111790 . . 413 LEU CA . 17977 1 598 . 1 1 212 212 LEU CB C 13 42.0170 0.0000 . 1 . 113968 . . 413 LEU CB . 17977 1 599 . 1 1 212 212 LEU N N 15 119.9014 0.0000 . 1 . 114906 . . 413 LEU N . 17977 1 600 . 1 1 213 213 LEU H H 1 9.3122 0.0000 . 1 . 114155 . . 414 LEU H . 17977 1 601 . 1 1 213 213 LEU C C 13 180.0883 0.0000 . 1 . 115930 . . 414 LEU C . 17977 1 602 . 1 1 213 213 LEU CA C 13 58.0909 0.0000 . 1 . 110587 . . 414 LEU CA . 17977 1 603 . 1 1 213 213 LEU CB C 13 41.1658 0.0000 . 1 . 114259 . . 414 LEU CB . 17977 1 604 . 1 1 213 213 LEU N N 15 121.7201 0.0000 . 1 . 114156 . . 414 LEU N . 17977 1 605 . 1 1 214 214 GLN H H 1 7.8866 0.0000 . 1 . 114257 . . 415 GLN H . 17977 1 606 . 1 1 214 214 GLN C C 13 179.9895 0.0000 . 1 . 115768 . . 415 GLN C . 17977 1 607 . 1 1 214 214 GLN CA C 13 58.7926 0.0000 . 1 . 110479 . . 415 GLN CA . 17977 1 608 . 1 1 214 214 GLN CB C 13 28.1851 0.0000 . 1 . 112999 . . 415 GLN CB . 17977 1 609 . 1 1 214 214 GLN N N 15 119.4068 0.0000 . 1 . 114258 . . 415 GLN N . 17977 1 610 . 1 1 215 215 ALA H H 1 8.3795 0.0000 . 1 . 114146 . . 416 ALA H . 17977 1 611 . 1 1 215 215 ALA C C 13 180.0112 0.0000 . 1 . . . . 416 ALA C . 17977 1 612 . 1 1 215 215 ALA CA C 13 54.3358 0.0000 . 1 . 111577 . . 416 ALA CA . 17977 1 613 . 1 1 215 215 ALA N N 15 122.8423 0.0000 . 1 . 114147 . . 416 ALA N . 17977 1 614 . 1 1 216 216 LEU H H 1 9.0791 0.0000 . 1 . 112964 . . 417 LEU H . 17977 1 615 . 1 1 216 216 LEU C C 13 176.6266 0.0000 . 1 . . . . 417 LEU C . 17977 1 616 . 1 1 216 216 LEU CA C 13 57.4103 0.0000 . 1 . 110617 . . 417 LEU CA . 17977 1 617 . 1 1 216 216 LEU N N 15 122.4714 0.0000 . 1 . 112965 . . 417 LEU N . 17977 1 618 . 1 1 217 217 GLU H H 1 8.4076 0.0000 . 1 . 111653 . . 418 GLU H . 17977 1 619 . 1 1 217 217 GLU C C 13 178.6370 0.0000 . 1 . . . . 418 GLU C . 17977 1 620 . 1 1 217 217 GLU CA C 13 60.0395 0.0000 . 1 . 111655 . . 418 GLU CA . 17977 1 621 . 1 1 217 217 GLU CB C 13 27.7330 0.0000 . 1 . 116908 . . 418 GLU CB . 17977 1 622 . 1 1 217 217 GLU N N 15 121.0477 0.0000 . 1 . 111654 . . 418 GLU N . 17977 1 623 . 1 1 218 218 LEU H H 1 7.3614 0.0000 . 1 . 116900 . . 419 LEU H . 17977 1 624 . 1 1 218 218 LEU C C 13 177.4652 0.0000 . 1 . . . . 419 LEU C . 17977 1 625 . 1 1 218 218 LEU CA C 13 57.3457 0.0000 . 1 . 116905 . . 419 LEU CA . 17977 1 626 . 1 1 218 218 LEU CB C 13 40.3824 0.0000 . 1 . 116911 . . 419 LEU CB . 17977 1 627 . 1 1 218 218 LEU N N 15 118.6642 0.0000 . 1 . 116901 . . 419 LEU N . 17977 1 628 . 1 1 219 219 GLN H H 1 7.9177 0.0000 . 1 . 114299 . . 420 GLN H . 17977 1 629 . 1 1 219 219 GLN C C 13 178.0561 0.0000 . 1 . . . . 420 GLN C . 17977 1 630 . 1 1 219 219 GLN CA C 13 57.6848 0.0000 . 1 . 110962 . . 420 GLN CA . 17977 1 631 . 1 1 219 219 GLN CB C 13 26.5495 0.0000 . 1 . 114376 . . 420 GLN CB . 17977 1 632 . 1 1 219 219 GLN N N 15 118.5670 0.0000 . 1 . 114300 . . 420 GLN N . 17977 1 633 . 1 1 220 220 LEU H H 1 8.4558 0.0000 . 1 . 114374 . . 421 LEU H . 17977 1 634 . 1 1 220 220 LEU C C 13 179.5214 0.0000 . 1 . . . . 421 LEU C . 17977 1 635 . 1 1 220 220 LEU CA C 13 57.6355 0.0000 . 1 . 112069 . . 421 LEU CA . 17977 1 636 . 1 1 220 220 LEU CB C 13 39.9755 0.0000 . 1 . 113053 . . 421 LEU CB . 17977 1 637 . 1 1 220 220 LEU N N 15 117.1527 0.0000 . 1 . 114375 . . 421 LEU N . 17977 1 638 . 1 1 221 221 LYS H H 1 7.7673 0.0000 . 1 . 114200 . . 422 LYS H . 17977 1 639 . 1 1 221 221 LYS C C 13 178.5624 0.0000 . 1 . . . . 422 LYS C . 17977 1 640 . 1 1 221 221 LYS CA C 13 58.8145 0.0000 . 1 . 110704 . . 422 LYS CA . 17977 1 641 . 1 1 221 221 LYS CB C 13 31.3780 0.0000 . 1 . 114424 . . 422 LYS CB . 17977 1 642 . 1 1 221 221 LYS N N 15 121.1073 0.0000 . 1 . 114201 . . 422 LYS N . 17977 1 643 . 1 1 222 222 LEU H H 1 7.8692 0.0000 . 1 . 114422 . . 423 LEU H . 17977 1 644 . 1 1 222 222 LEU C C 13 179.1707 0.0000 . 1 . . . . 423 LEU C . 17977 1 645 . 1 1 222 222 LEU CA C 13 56.0316 0.0000 . 1 . 117589 . . 423 LEU CA . 17977 1 646 . 1 1 222 222 LEU CB C 13 41.3444 0.0000 . 1 . 117760 . . 423 LEU CB . 17977 1 647 . 1 1 222 222 LEU N N 15 116.7752 0.0000 . 1 . 114423 . . 423 LEU N . 17977 1 648 . 1 1 223 223 ASN H H 1 8.3944 0.0000 . 1 . 117356 . . 424 ASN H . 17977 1 649 . 1 1 223 223 ASN C C 13 175.0967 0.0000 . 1 . . . . 424 ASN C . 17977 1 650 . 1 1 223 223 ASN CA C 13 52.8114 0.0000 . 1 . 112384 . . 424 ASN CA . 17977 1 651 . 1 1 223 223 ASN CB C 13 40.2128 0.0000 . 1 . 113599 . . 424 ASN CB . 17977 1 652 . 1 1 223 223 ASN N N 15 116.0337 0.0000 . 1 . 117357 . . 424 ASN N . 17977 1 653 . 1 1 224 224 HIS H H 1 7.7390 0.0000 . 1 . 114464 . . 425 HIS H . 17977 1 654 . 1 1 224 224 HIS CA C 13 51.8319 0.0000 . 1 . 111334 . . 425 HIS CA . 17977 1 655 . 1 1 224 224 HIS CB C 13 28.2072 0.0000 . 1 . 113611 . . 425 HIS CB . 17977 1 656 . 1 1 224 224 HIS N N 15 114.8956 0.0000 . 1 . 114465 . . 425 HIS N . 17977 1 657 . 1 1 225 225 PRO C C 13 178.0854 0.0000 . 1 . 116017 . . 426 PRO C . 17977 1 658 . 1 1 225 225 PRO CA C 13 64.4542 0.0000 . 1 . 112255 . . 426 PRO CA . 17977 1 659 . 1 1 225 225 PRO CB C 13 30.9018 0.0000 . 1 . 114370 . . 426 PRO CB . 17977 1 660 . 1 1 226 226 GLU H H 1 8.9484 0.0000 . 1 . 114368 . . 427 GLU H . 17977 1 661 . 1 1 226 226 GLU C C 13 176.5937 0.0000 . 1 . . . . 427 GLU C . 17977 1 662 . 1 1 226 226 GLU CA C 13 56.0588 0.0000 . 1 . 111091 . . 427 GLU CA . 17977 1 663 . 1 1 226 226 GLU CB C 13 27.7699 0.0000 . 1 . 113476 . . 427 GLU CB . 17977 1 664 . 1 1 226 226 GLU N N 15 117.6285 0.0000 . 1 . 114369 . . 427 GLU N . 17977 1 665 . 1 1 227 227 SER H H 1 7.5827 0.0000 . 1 . 114383 . . 428 SER H . 17977 1 666 . 1 1 227 227 SER CA C 13 56.4156 0.0000 . 1 . 111850 . . 428 SER CA . 17977 1 667 . 1 1 227 227 SER CB C 13 62.6392 0.0000 . 1 . 113401 . . 428 SER CB . 17977 1 668 . 1 1 227 227 SER N N 15 117.0205 0.0000 . 1 . 114384 . . 428 SER N . 17977 1 669 . 1 1 229 229 GLN C C 13 175.6086 0.0000 . 1 . 115855 . . 430 GLN C . 17977 1 670 . 1 1 229 229 GLN CA C 13 55.6526 0.0000 . 1 . 110641 . . 430 GLN CA . 17977 1 671 . 1 1 229 229 GLN CB C 13 27.1264 0.0000 . 1 . 114184 . . 430 GLN CB . 17977 1 672 . 1 1 230 230 LEU H H 1 7.1853 0.0000 . 1 . 114182 . . 431 LEU H . 17977 1 673 . 1 1 230 230 LEU C C 13 177.5312 0.0000 . 1 . . . . 431 LEU C . 17977 1 674 . 1 1 230 230 LEU CA C 13 57.9513 0.0000 . 1 . 110614 . . 431 LEU CA . 17977 1 675 . 1 1 230 230 LEU CB C 13 40.5290 0.0000 . 1 . 113059 . . 431 LEU CB . 17977 1 676 . 1 1 230 230 LEU N N 15 121.3802 0.0000 . 1 . 114183 . . 431 LEU N . 17977 1 677 . 1 1 231 231 PHE H H 1 8.6927 0.0000 . 1 . 114293 . . 432 PHE H . 17977 1 678 . 1 1 231 231 PHE C C 13 176.0204 0.0000 . 1 . . . . 432 PHE C . 17977 1 679 . 1 1 231 231 PHE CA C 13 61.0752 0.0000 . 1 . 110797 . . 432 PHE CA . 17977 1 680 . 1 1 231 231 PHE CB C 13 37.6842 0.0000 . 1 . 113248 . . 432 PHE CB . 17977 1 681 . 1 1 231 231 PHE N N 15 119.0105 0.0000 . 1 . 114294 . . 432 PHE N . 17977 1 682 . 1 1 232 232 ALA H H 1 7.9257 0.0000 . 1 . 114266 . . 433 ALA H . 17977 1 683 . 1 1 232 232 ALA C C 13 181.7165 0.0000 . 1 . . . . 433 ALA C . 17977 1 684 . 1 1 232 232 ALA CA C 13 54.7198 0.0000 . 1 . 112249 . . 433 ALA CA . 17977 1 685 . 1 1 232 232 ALA CB C 13 17.0963 0.0000 . 1 . 113197 . . 433 ALA CB . 17977 1 686 . 1 1 232 232 ALA N N 15 120.2058 0.0000 . 1 . 114267 . . 433 ALA N . 17977 1 687 . 1 1 233 233 LYS H H 1 8.1160 0.0000 . 1 . 114341 . . 434 LYS H . 17977 1 688 . 1 1 233 233 LYS C C 13 180.0042 0.0000 . 1 . . . . 434 LYS C . 17977 1 689 . 1 1 233 233 LYS CA C 13 58.9371 0.0000 . 1 . 110953 . . 434 LYS CA . 17977 1 690 . 1 1 233 233 LYS CB C 13 31.6264 0.0000 . 1 . 116551 . . 434 LYS CB . 17977 1 691 . 1 1 233 233 LYS N N 15 118.5222 0.0000 . 1 . 114342 . . 434 LYS N . 17977 1 692 . 1 1 234 234 LEU H H 1 8.5631 0.0000 . 1 . 116534 . . 435 LEU H . 17977 1 693 . 1 1 234 234 LEU C C 13 178.9159 0.0000 . 1 . . . . 435 LEU C . 17977 1 694 . 1 1 234 234 LEU CA C 13 57.2268 0.0000 . 1 . 116539 . . 435 LEU CA . 17977 1 695 . 1 1 234 234 LEU CB C 13 39.8009 0.0000 . 1 . 116542 . . 435 LEU CB . 17977 1 696 . 1 1 234 234 LEU N N 15 122.5917 0.0000 . 1 . 116535 . . 435 LEU N . 17977 1 697 . 1 1 235 235 LEU H H 1 8.0779 0.0000 . 1 . 114242 . . 436 LEU H . 17977 1 698 . 1 1 235 235 LEU C C 13 181.1433 0.0000 . 1 . . . . 436 LEU C . 17977 1 699 . 1 1 235 235 LEU CA C 13 57.6892 0.0000 . 1 . 110833 . . 436 LEU CA . 17977 1 700 . 1 1 235 235 LEU CB C 13 39.2507 0.0000 . 1 . 113239 . . 436 LEU CB . 17977 1 701 . 1 1 235 235 LEU N N 15 120.1547 0.0000 . 1 . 114243 . . 436 LEU N . 17977 1 702 . 1 1 236 236 GLN H H 1 7.4630 0.0000 . 1 . 114302 . . 437 GLN H . 17977 1 703 . 1 1 236 236 GLN C C 13 178.5168 0.0000 . 1 . . . . 437 GLN C . 17977 1 704 . 1 1 236 236 GLN CA C 13 58.0107 0.0000 . 1 . 111805 . . 437 GLN CA . 17977 1 705 . 1 1 236 236 GLN CB C 13 27.2829 0.0000 . 1 . 116992 . . 437 GLN CB . 17977 1 706 . 1 1 236 236 GLN N N 15 118.8347 0.0000 . 1 . 114303 . . 437 GLN N . 17977 1 707 . 1 1 237 237 LYS H H 1 7.9324 0.0000 . 1 . 116981 . . 438 LYS H . 17977 1 708 . 1 1 237 237 LYS C C 13 178.5151 0.0000 . 1 . . . . 438 LYS C . 17977 1 709 . 1 1 237 237 LYS CA C 13 56.7320 0.0000 . 1 . 116983 . . 438 LYS CA . 17977 1 710 . 1 1 237 237 LYS CB C 13 30.1181 0.0000 . 1 . 116989 . . 438 LYS CB . 17977 1 711 . 1 1 237 237 LYS N N 15 117.9370 0.0000 . 1 . 116982 . . 438 LYS N . 17977 1 712 . 1 1 238 238 MET H H 1 8.0084 0.0000 . 1 . 114371 . . 439 MET H . 17977 1 713 . 1 1 238 238 MET C C 13 178.5484 0.0000 . 1 . . . . 439 MET C . 17977 1 714 . 1 1 238 238 MET CA C 13 60.0467 0.0000 . 1 . 117298 . . 439 MET CA . 17977 1 715 . 1 1 238 238 MET CB C 13 32.0443 0.0000 . 1 . 113377 . . 439 MET CB . 17977 1 716 . 1 1 238 238 MET N N 15 117.6558 0.0000 . 1 . 114372 . . 439 MET N . 17977 1 717 . 1 1 239 239 THR H H 1 7.3952 0.0000 . 1 . 117281 . . 440 THR H . 17977 1 718 . 1 1 239 239 THR C C 13 177.4775 0.0000 . 1 . . . . 440 THR C . 17977 1 719 . 1 1 239 239 THR CA C 13 65.9269 0.0000 . 1 . 117283 . . 440 THR CA . 17977 1 720 . 1 1 239 239 THR CB C 13 67.8753 0.0000 . 1 . 117289 . . 440 THR CB . 17977 1 721 . 1 1 239 239 THR N N 15 116.1041 0.0000 . 1 . 117282 . . 440 THR N . 17977 1 722 . 1 1 240 240 ASP H H 1 8.3304 0.0000 . 1 . 112604 . . 441 ASP H . 17977 1 723 . 1 1 240 240 ASP C C 13 178.7504 0.0000 . 1 . 115972 . . 441 ASP C . 17977 1 724 . 1 1 240 240 ASP CA C 13 57.1622 0.0000 . 1 . 110404 . . 441 ASP CA . 17977 1 725 . 1 1 240 240 ASP CB C 13 39.7993 0.0000 . 1 . 112870 . . 441 ASP CB . 17977 1 726 . 1 1 240 240 ASP N N 15 125.0768 0.0000 . 1 . 112605 . . 441 ASP N . 17977 1 727 . 1 1 241 241 LEU H H 1 8.2172 0.0000 . 1 . 114254 . . 442 LEU H . 17977 1 728 . 1 1 241 241 LEU C C 13 177.5302 0.0000 . 1 . . . . 442 LEU C . 17977 1 729 . 1 1 241 241 LEU CA C 13 57.5010 0.0000 . 1 . 111124 . . 442 LEU CA . 17977 1 730 . 1 1 241 241 LEU CB C 13 41.9662 0.0000 . 1 . 114406 . . 442 LEU CB . 17977 1 731 . 1 1 241 241 LEU N N 15 119.3730 0.0000 . 1 . 114255 . . 442 LEU N . 17977 1 732 . 1 1 242 242 ARG H H 1 7.0756 0.0000 . 1 . 114404 . . 443 ARG H . 17977 1 733 . 1 1 242 242 ARG C C 13 179.3441 0.0000 . 1 . . . . 443 ARG C . 17977 1 734 . 1 1 242 242 ARG CA C 13 58.9320 0.0000 . 1 . 111085 . . 443 ARG CA . 17977 1 735 . 1 1 242 242 ARG CB C 13 28.3829 0.0000 . 1 . 113485 . . 443 ARG CB . 17977 1 736 . 1 1 242 242 ARG N N 15 116.6762 0.0000 . 1 . 114405 . . 443 ARG N . 17977 1 737 . 1 1 243 243 GLN H H 1 7.1874 0.0000 . 1 . 114281 . . 444 GLN H . 17977 1 738 . 1 1 243 243 GLN C C 13 178.3739 0.0000 . 1 . 115882 . . 444 GLN C . 17977 1 739 . 1 1 243 243 GLN CA C 13 57.8730 0.0000 . 1 . 112111 . . 444 GLN CA . 17977 1 740 . 1 1 243 243 GLN CB C 13 26.7501 0.0000 . 1 . 114739 . . 444 GLN CB . 17977 1 741 . 1 1 243 243 GLN N N 15 119.4845 0.0000 . 1 . 114282 . . 444 GLN N . 17977 1 742 . 1 1 244 244 ILE H H 1 7.9410 0.0000 . 1 . 111674 . . 445 ILE H . 17977 1 743 . 1 1 244 244 ILE C C 13 180.0572 0.0000 . 1 . . . . 445 ILE C . 17977 1 744 . 1 1 244 244 ILE CA C 13 64.1450 0.0000 . 1 . 111676 . . 445 ILE CA . 17977 1 745 . 1 1 244 244 ILE N N 15 120.3011 0.0000 . 1 . 111675 . . 445 ILE N . 17977 1 746 . 1 1 245 245 VAL H H 1 8.2051 0.0000 . 1 . 117524 . . 446 VAL H . 17977 1 747 . 1 1 245 245 VAL C C 13 177.9898 0.0000 . 1 . . . . 446 VAL C . 17977 1 748 . 1 1 245 245 VAL CA C 13 67.0717 0.0000 . 1 . 117526 . . 446 VAL CA . 17977 1 749 . 1 1 245 245 VAL N N 15 123.7242 0.0000 . 1 . 117525 . . 446 VAL N . 17977 1 750 . 1 1 246 246 THR H H 1 7.6902 0.0000 . 1 . 117008 . . 447 THR H . 17977 1 751 . 1 1 246 246 THR CA C 13 67.0776 0.0000 . 1 . 117010 . . 447 THR CA . 17977 1 752 . 1 1 246 246 THR CB C 13 67.9078 0.0000 . 1 . 117031 . . 447 THR CB . 17977 1 753 . 1 1 246 246 THR N N 15 117.4767 0.0000 . 1 . 117009 . . 447 THR N . 17977 1 754 . 1 1 249 249 VAL C C 13 178.5876 0.0000 . 1 . 115978 . . 450 VAL C . 17977 1 755 . 1 1 249 249 VAL CA C 13 66.5085 0.0000 . 1 . 112138 . . 450 VAL CA . 17977 1 756 . 1 1 249 249 VAL CB C 13 30.4729 0.0000 . 1 . 114316 . . 450 VAL CB . 17977 1 757 . 1 1 250 250 GLN H H 1 7.7441 0.0000 . 1 . 114314 . . 451 GLN H . 17977 1 758 . 1 1 250 250 GLN C C 13 178.9071 0.0000 . 1 . . . . 451 GLN C . 17977 1 759 . 1 1 250 250 GLN CA C 13 58.5451 0.0000 . 1 . 110959 . . 451 GLN CA . 17977 1 760 . 1 1 250 250 GLN CB C 13 26.8417 0.0000 . 1 . 114001 . . 451 GLN CB . 17977 1 761 . 1 1 250 250 GLN N N 15 118.7276 0.0000 . 1 . 114315 . . 451 GLN N . 17977 1 762 . 1 1 251 251 LEU H H 1 7.5237 0.0000 . 1 . 114152 . . 452 LEU H . 17977 1 763 . 1 1 251 251 LEU CA C 13 58.6304 0.0000 . 1 . 117723 . . 452 LEU CA . 17977 1 764 . 1 1 251 251 LEU CB C 13 39.7523 0.0000 . 1 . 112933 . . 452 LEU CB . 17977 1 765 . 1 1 251 251 LEU N N 15 123.1709 0.0000 . 1 . 114153 . . 452 LEU N . 17977 1 766 . 1 1 253 253 GLN C C 13 178.9409 0.0000 . 1 . 115828 . . 454 GLN C . 17977 1 767 . 1 1 253 253 GLN CA C 13 58.1715 0.0000 . 1 . 112039 . . 454 GLN CA . 17977 1 768 . 1 1 254 254 VAL H H 1 7.4913 0.0000 . 1 . 110558 . . 455 VAL H . 17977 1 769 . 1 1 254 254 VAL C C 13 179.7733 0.0000 . 1 . . . . 455 VAL C . 17977 1 770 . 1 1 254 254 VAL CA C 13 66.1950 0.0000 . 1 . 110560 . . 455 VAL CA . 17977 1 771 . 1 1 254 254 VAL N N 15 121.4212 0.0000 . 1 . 110559 . . 455 VAL N . 17977 1 772 . 1 1 255 255 ILE H H 1 8.0811 0.0000 . 1 . 114077 . . 456 ILE H . 17977 1 773 . 1 1 255 255 ILE C C 13 177.1824 0.0000 . 1 . . . . 456 ILE C . 17977 1 774 . 1 1 255 255 ILE CA C 13 65.5274 0.0000 . 1 . 111886 . . 456 ILE CA . 17977 1 775 . 1 1 255 255 ILE N N 15 123.0392 0.0000 . 1 . 114078 . . 456 ILE N . 17977 1 776 . 1 1 256 256 LYS H H 1 8.2023 0.0000 . 1 . 112667 . . 457 LYS H . 17977 1 777 . 1 1 256 256 LYS C C 13 177.9065 0.0000 . 1 . . . . 457 LYS C . 17977 1 778 . 1 1 256 256 LYS CA C 13 58.3666 0.0000 . 1 . 110830 . . 457 LYS CA . 17977 1 779 . 1 1 256 256 LYS N N 15 119.1418 0.0000 . 1 . 112668 . . 457 LYS N . 17977 1 780 . 1 1 257 257 LYS H H 1 7.4577 0.0000 . 1 . 114431 . . 458 LYS H . 17977 1 781 . 1 1 257 257 LYS C C 13 177.9979 0.0000 . 1 . 116224 . . 458 LYS C . 17977 1 782 . 1 1 257 257 LYS CA C 13 57.6133 0.0000 . 1 . 111874 . . 458 LYS CA . 17977 1 783 . 1 1 257 257 LYS CB C 13 32.2567 0.0000 . 1 . 114748 . . 458 LYS CB . 17977 1 784 . 1 1 257 257 LYS N N 15 115.7846 0.0000 . 1 . 114432 . . 458 LYS N . 17977 1 785 . 1 1 258 258 THR H H 1 7.6237 0.0000 . 1 . 114746 . . 459 THR H . 17977 1 786 . 1 1 258 258 THR C C 13 175.0481 0.0000 . 1 . . . . 459 THR C . 17977 1 787 . 1 1 258 258 THR CA C 13 63.0105 0.0000 . 1 . 111532 . . 459 THR CA . 17977 1 788 . 1 1 258 258 THR N N 15 108.8584 0.0000 . 1 . 114747 . . 459 THR N . 17977 1 789 . 1 1 259 259 GLU H H 1 8.0439 0.0000 . 1 . 110534 . . 460 GLU H . 17977 1 790 . 1 1 259 259 GLU C C 13 176.5602 0.0000 . 1 . . . . 460 GLU C . 17977 1 791 . 1 1 259 259 GLU CA C 13 54.0849 0.0000 . 1 . 112381 . . 460 GLU CA . 17977 1 792 . 1 1 259 259 GLU CB C 13 27.2829 0.0000 . 1 . 113941 . . 460 GLU CB . 17977 1 793 . 1 1 259 259 GLU N N 15 123.3921 0.0000 . 1 . 110535 . . 460 GLU N . 17977 1 794 . 1 1 260 260 THR H H 1 7.9094 0.0000 . 1 . 111299 . . 461 THR H . 17977 1 795 . 1 1 260 260 THR C C 13 175.4194 0.0000 . 1 . . . . 461 THR C . 17977 1 796 . 1 1 260 260 THR CA C 13 63.5837 0.0000 . 1 . 111613 . . 461 THR CA . 17977 1 797 . 1 1 260 260 THR CB C 13 68.8207 0.0000 . 1 . 114037 . . 461 THR CB . 17977 1 798 . 1 1 260 260 THR N N 15 115.1407 0.0000 . 1 . 111300 . . 461 THR N . 17977 1 799 . 1 1 261 261 ASP H H 1 8.6233 0.0000 . 1 . 111611 . . 462 ASP H . 17977 1 800 . 1 1 261 261 ASP C C 13 175.1956 0.0000 . 1 . . . . 462 ASP C . 17977 1 801 . 1 1 261 261 ASP CA C 13 53.9469 0.0000 . 1 . 110761 . . 462 ASP CA . 17977 1 802 . 1 1 261 261 ASP CB C 13 40.0287 0.0000 . 1 . 113041 . . 462 ASP CB . 17977 1 803 . 1 1 261 261 ASP N N 15 121.0239 0.0000 . 1 . 111612 . . 462 ASP N . 17977 1 804 . 1 1 262 262 MET H H 1 7.6297 0.0000 . 1 . 114911 . . 463 MET H . 17977 1 805 . 1 1 262 262 MET C C 13 174.9073 0.0000 . 1 . . . . 463 MET C . 17977 1 806 . 1 1 262 262 MET CA C 13 54.8688 0.0000 . 1 . 111796 . . 463 MET CA . 17977 1 807 . 1 1 262 262 MET N N 15 120.0195 0.0000 . 1 . 114912 . . 463 MET N . 17977 1 808 . 1 1 263 263 SER H H 1 8.4515 0.0000 . 1 . 116315 . . 464 SER H . 17977 1 809 . 1 1 263 263 SER N N 15 120.4303 0.0000 . 1 . 116316 . . 464 SER N . 17977 1 810 . 1 1 269 269 GLN C C 13 178.3639 0.0000 . 1 . 116032 . . 470 GLN C . 17977 1 811 . 1 1 269 269 GLN CA C 13 59.1325 0.0000 . 1 . 112264 . . 470 GLN CA . 17977 1 812 . 1 1 269 269 GLN CB C 13 27.8054 0.0000 . 1 . 114388 . . 470 GLN CB . 17977 1 813 . 1 1 270 270 GLU H H 1 7.3586 0.0000 . 1 . 114386 . . 471 GLU H . 17977 1 814 . 1 1 270 270 GLU C C 13 178.2323 0.0000 . 1 . . . . 471 GLU C . 17977 1 815 . 1 1 270 270 GLU CA C 13 58.2382 0.0000 . 1 . 111082 . . 471 GLU CA . 17977 1 816 . 1 1 270 270 GLU N N 15 117.4122 0.0000 . 1 . 114387 . . 471 GLU N . 17977 1 817 . 1 1 271 271 ILE H H 1 7.3330 0.0000 . 1 . 112649 . . 472 ILE H . 17977 1 818 . 1 1 271 271 ILE C C 13 177.6383 0.0000 . 1 . . . . 472 ILE C . 17977 1 819 . 1 1 271 271 ILE CA C 13 64.8080 0.0000 . 1 . 110671 . . 472 ILE CA . 17977 1 820 . 1 1 271 271 ILE N N 15 120.3076 0.0000 . 1 . 112650 . . 472 ILE N . 17977 1 821 . 1 1 272 272 TYR H H 1 7.9484 0.0000 . 1 . 111308 . . 473 TYR H . 17977 1 822 . 1 1 272 272 TYR C C 13 177.1113 0.0000 . 1 . . . . 473 TYR C . 17977 1 823 . 1 1 272 272 TYR CA C 13 58.8526 0.0000 . 1 . 111310 . . 473 TYR CA . 17977 1 824 . 1 1 272 272 TYR N N 15 114.4607 0.0000 . 1 . 111309 . . 473 TYR N . 17977 1 825 . 1 1 273 273 LYS H H 1 7.3619 0.0000 . 1 . 110603 . . 474 LYS H . 17977 1 826 . 1 1 273 273 LYS CA C 13 58.0684 0.0000 . 1 . 110605 . . 474 LYS CA . 17977 1 827 . 1 1 273 273 LYS N N 15 121.6390 0.0000 . 1 . 110604 . . 474 LYS N . 17977 1 828 . 1 1 274 274 ASP C C 13 175.2323 0.0000 . 1 . 115867 . . 475 ASP C . 17977 1 829 . 1 1 274 274 ASP CA C 13 55.4351 0.0000 . 1 . 117914 . . 475 ASP CA . 17977 1 830 . 1 1 274 274 ASP CB C 13 39.3415 0.0000 . 1 . 114163 . . 475 ASP CB . 17977 1 831 . 1 1 275 275 LEU H H 1 7.5605 0.0000 . 1 . 114161 . . 476 LEU H . 17977 1 832 . 1 1 275 275 LEU C C 13 175.9900 0.0000 . 1 . . . . 476 LEU C . 17977 1 833 . 1 1 275 275 LEU CA C 13 55.8882 0.0000 . 1 . 116602 . . 476 LEU CA . 17977 1 834 . 1 1 275 275 LEU CB C 13 41.8485 0.0000 . 1 . 113023 . . 476 LEU CB . 17977 1 835 . 1 1 275 275 LEU N N 15 121.4501 0.0000 . 1 . 114162 . . 476 LEU N . 17977 1 836 . 1 1 276 276 TYR H H 1 7.4542 0.0000 . 1 . 116597 . . 477 TYR H . 17977 1 837 . 1 1 276 276 TYR CA C 13 59.1711 0.0000 . 1 . 116599 . . 477 TYR CA . 17977 1 838 . 1 1 276 276 TYR N N 15 122.3510 0.0000 . 1 . 116598 . . 477 TYR N . 17977 1 stop_ save_