data_6449 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6449 _Entry.Title ; Backbone 1H, 15N and 13C chemical shift assignments for human retinoid X receptor ligand-binding domain with and without 9-cis retinoic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-10 _Entry.Accession_date 2004-12-13 _Entry.Last_release_date 2006-04-17 _Entry.Original_release_date 2006-04-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jianyun Lu . . . 6449 2 David Cistola . P. . 6449 3 Li Ellen . . . 6449 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6449 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 6449 '13C chemical shifts' 366 6449 '15N chemical shifts' 137 6449 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 . . 2006-04-17 2004-12-10 original author . 6449 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6429 'apo form of the protein' 6449 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 6449 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16460010 _Citation.Full_citation . _Citation.Title ; Analysis of ligand binding and protein dynamics of human retinoid x receptor alpha ligand-binding domain by nuclear magnetic resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 6 _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 1629 _Citation.Page_last 1639 _Citation.Year 2006 _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 Jianyun Lu . . . 6449 1 2 David Cistola . P. . 6449 1 3 Ellen Li . . . 6449 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6449 1 stop_ save_ save_Citation_2 _Citation.Sf_category citations _Citation.Sf_framecode Citation_2 _Citation.Entry_ID 6449 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7760929 _Citation.Full_citation . _Citation.Title 'Crystal structure of the ligand-binding domain of the human nuclear receptor RXR-alpha' _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 375 _Citation.Journal_issue 6530 _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 377 _Citation.Page_last 382 _Citation.Year 1995 _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 William Bourguet . . . 6449 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'X-ray structure' 6449 2 stop_ save_ save_Citation_3 _Citation.Sf_category citations _Citation.Sf_framecode Citation_3 _Citation.Entry_ID 6449 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10835357 _Citation.Full_citation . _Citation.Title ; Crystal structure of the human RXRalpha ligand-binding domain bound to its natural ligand: 9-cis retinoic acid ; _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 11 _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 2592 _Citation.Page_last 2601 _Citation.Year 2000 _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 Pascal Egea . F . 6449 3 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'X-ray structure' 6449 3 stop_ save_ save_Citation_4 _Citation.Sf_category citations _Citation.Sf_framecode Citation_4 _Citation.Entry_ID 6449 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10764590 _Citation.Full_citation . _Citation.Title ; Ligand-induced Stabilization of PPARgamma Monitored by NMR Spectroscopy: Implications for Nuclear Receptor Activation ; _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 2 _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 187 _Citation.Page_last 194 _Citation.Year 2000 _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 Bruce Johnson . A . 6449 4 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6449 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_RXRalpha_LBD_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_RXRalpha_LBD_1 _Assembly.Entry_ID 6449 _Assembly.ID 1 _Assembly.Name 'RXRalpha ligand-binding domain dimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6449 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'retinoid X receptor alpha ligand-binding domain, chain 1' 1 $RXRalpha_LBD_1 . . . native . . . . . 6449 1 2 'retinoid X receptor alpha ligand-binding domain, chain 2' 1 $RXRalpha_LBD_1 . . . native . . . . . 6449 1 3 '9-cis retinoic acid' 2 $REA . . . native . . . . . 6449 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'RXRalpha ligand-binding domain dimer' system 6449 1 'RXRalpha ligand-binding domain dimer' abbreviation 6449 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RXRalpha_LBD_1 _Entity.Sf_category entity _Entity.Sf_framecode RXRalpha_LBD_1 _Entity.Entry_ID 6449 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'RXRalpha ligand-binding domain' _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 ; TSSANEDMPVERILEAELAV EPKTETYVEANMGLNPSSPN DPVTNICQAADKQLFTLVEW AKRIPHFSELPLDDQVILLR AGWNELLIASFSHRSIAVKD GILLATGLHVHRNSAHSAGV GAIFDRVLTELVSKMRDMQM DKTELGCLRAIVLFNPDSKG LSNPAEVEALREKVYASLEA YCKHKYPEQPGRFAKLLLRL PALRSIGLKCLEHLFFFKLI GDTPIDTFLMEMLEAPHQMT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 240 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6429 . RXRalpha_LBD_1 . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 2 no PDB 1DKF . "Crystal Structure Of A Heterodimeric Complex Of Rar And Rxr Ligand-Binding Domains" . . . . . 97.08 233 99.14 99.57 3.95e-168 . . . . 6449 1 3 no PDB 1FBY . "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To 9-Cis Retinoic Acid" . . . . . 99.58 239 100.00 100.00 5.02e-175 . . . . 6449 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" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 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" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 6 no PDB 1G1U . "The 2.5 Angstrom Resolution Crystal Structure Of The Rxralpha Ligand Binding Domain In Tetramer In The Absence Of Ligand" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 7 no PDB 1G5Y . "The 2.0 Angstrom Resolution Crystal Structure Of The Rxralpha Ligand Binding Domain Tetramer In The Presence Of A Non-Activatin" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 8 no PDB 1K74 . "The 2.3 Angstrom Resolution Crystal Structure Of The Heterodimer Of The Human Ppargamma And Rxralpha Ligand Binding Domains Res" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 9 no PDB 1LBD . "Ligand-Binding Domain Of The Human Nuclear Receptor Rxr-Alpha" . . . . . 100.00 282 100.00 100.00 1.65e-175 . . . . 6449 1 10 no PDB 1MV9 . "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To The Eicosanoid Dha (Docosa Hexaenoic Acid) And A Coacti" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 11 no PDB 1MVC . "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To The Synthetic Agonist Compound Bms 649 And A Coactivato" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 12 no PDB 1MZN . "Crystal Structure At 1.9 Angstroems Resolution Of The Homodimer Of Human Rxr Alpha Ligand Binding Domain Bound To The Synthetic" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 13 no PDB 1RDT . "Crystal Structure Of A New Rexinoid Bound To The Rxralpha Ligand Binding Doamin In The RxralphaPPARGAMMA HETERODIMER" . . . . . 99.58 242 99.58 99.58 2.20e-174 . . . . 6449 1 14 no PDB 1XDK . "Crystal Structure Of The RarbetaRXRALPHA LIGAND BINDING Domain Heterodimer In Complex With 9-Cis Retinoic Acid And A Fragment O" . . . . . 99.17 238 99.16 99.58 8.21e-173 . . . . 6449 1 15 no PDB 1XLS . "Crystal Structure Of The Mouse CarRXR LBD HETERODIMER Bound To Tcpobop And 9cra And A Tif2 Peptide Containg The Third Lxxll Mot" . . . . . 96.67 232 100.00 100.00 3.18e-169 . . . . 6449 1 16 no PDB 1XV9 . "Crystal Structure Of CarRXR HETERODIMER BOUND WITH SRC1 Peptide, Fatty Acid, And 5b-Pregnane-3,20-Dione." . . . . . 98.33 236 100.00 100.00 4.93e-173 . . . . 6449 1 17 no PDB 1XVP . "Crystal Structure Of CarRXR HETERODIMER BOUND WITH SRC1 Peptide, Fatty Acid And Citco" . . . . . 98.33 236 100.00 100.00 4.93e-173 . . . . 6449 1 18 no PDB 2ACL . "Liver X-Receptor Alpha Ligand Binding Domain With Sb313987" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 19 no PDB 2P1T . "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Methoxy)- Tetrahydronapht" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 20 no PDB 2P1U . "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Ethoxy)- Tetrahydronaphty" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 21 no PDB 2P1V . "Crystal Structure Of The Ligand Binding Domain Of The Retinoid X Receptor Alpha In Complex With 3-(2'-Propoxy)- Tetrahydronapht" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 22 no PDB 2ZXZ . "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To A Synthetic Agonist Compound And A Coactivator Peptide" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 23 no PDB 2ZY0 . "Crystal Structure Of The Human Rxr Alpha Ligand Binding Domain Bound To A Synthetic Agonist Compound And A Coactivator Peptide" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 24 no PDB 3A9E . "Crystal Structure Of A Mixed Agonist-bound Rar-alpha And Antagonist- Bound Rxr-alpha Heterodimer Ligand Binding Domains" . . . . . 100.00 240 99.17 99.58 2.21e-174 . . . . 6449 1 25 no PDB 3DZU . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Bvt.13, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 100.00 467 100.00 100.00 2.74e-172 . . . . 6449 1 26 no PDB 3DZY . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Rosiglitazone, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 100.00 467 100.00 100.00 2.74e-172 . . . . 6449 1 27 no PDB 3E00 . "Intact Ppar Gamma - Rxr Alpha Nuclear Receptor Complex On Dna Bound With Gw9662, 9-Cis Retinoic Acid And Ncoa2 Peptide" . . . . . 100.00 467 100.00 100.00 2.74e-172 . . . . 6449 1 28 no PDB 3E94 . "Crystal Structure Of Rxralpha Ligand Binding Domain In Complex With Tributyltin And A Coactivator Fragment" . . . . . 100.00 244 100.00 100.00 6.97e-176 . . . . 6449 1 29 no PDB 3FAL . "Humanrxr Alpha & Mouse Lxr Alpha Complexed With Retenoic Acid And Gsk2186" . . . . . 99.58 242 99.58 99.58 2.20e-174 . . . . 6449 1 30 no PDB 3FC6 . "Hrxralpha & Mlxralpha With An Indole Pharmacophore, Sb786875" . . . . . 99.58 242 99.58 99.58 2.20e-174 . . . . 6449 1 31 no PDB 3FUG . "Crystal Structure Of The Retinoid X Receptor Ligand Binding Domain Bound To The Synthetic Agonist 3-[4-Hydroxy-3-(3,5, 5,8,8-Pe" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 32 no PDB 3H0A . "Crystal Structure Of Peroxisome Proliferator-activated Receptor Gamma (pparg) And Retinoic Acid Receptor Alpha (rxra) In Comple" . . . . . 95.00 228 100.00 100.00 5.01e-166 . . . . 6449 1 33 no PDB 3KWY . "Crystal Structure Of Rxralpha Ligand Binding Domain In Complex With Triphenyltin And A Coactivator Fragment" . . . . . 100.00 244 100.00 100.00 6.97e-176 . . . . 6449 1 34 no PDB 3NSP . "Crystal Structure Of Tetrameric Rxralpha-Lbd" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 35 no PDB 3NSQ . "Crystal Structure Of Tetrameric Rxralpha-Lbd Complexed With Antagonist Danthron" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 36 no PDB 3OAP . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 9-cis Retinoic Acid And The Coactivator" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 37 no PDB 3OZJ . "Crystal Structure Of Human Retinoic X Receptor Alpha Complexed With Bigelovin And Coactivator Src-1" . . . . . 99.17 238 100.00 100.00 2.59e-174 . . . . 6449 1 38 no PDB 3PCU . "Crystal Structure Of Human Retinoic X Receptor Alpha Ligand-Binding Domain Complexed With Lx0278 And Src1 Peptide" . . . . . 95.83 230 100.00 100.00 1.12e-167 . . . . 6449 1 39 no PDB 3R29 . "Crystal Structure Of Rxralpha Ligand-Binding Domain Complexed With Corepressor Smrt2" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 40 no PDB 3R2A . "Crystal Structure Of Rxralpha Ligand-Binding Domain Complexed With Corepressor Smrt2 And Antagonist Rhein" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 41 no PDB 3R5M . "Crystal Structure Of Rxralphalbd Complexed With The Agonist Magnolol" . . . . . 100.00 240 100.00 100.00 8.11e-176 . . . . 6449 1 42 no PDB 3UVV . "Crystal Structure Of The Ligand Binding Domains Of The Thyroid Receptor:retinoid X Receptor Complexed With 3,3',5 Triiodo-L- Th" . . . . . 99.58 244 99.58 99.58 1.80e-174 . . . . 6449 1 43 no PDB 4J5W . "Crystal Structure Of The Apo-pxr/rxralpha Lbd Heterotetramer Complex" . . . . . 98.33 264 100.00 100.00 8.75e-173 . . . . 6449 1 44 no PDB 4J5X . "Crystal Structure Of The Sr12813-bound Pxr/rxralpha Lbd Heterotetramer Complex" . . . . . 98.33 264 100.00 100.00 8.75e-173 . . . . 6449 1 45 no PDB 4K4J . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 9cuab30 And The Coactivator Peptide Gri" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 46 no PDB 4K6I . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With Targretin And The Coactivator Peptide G" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 47 no PDB 4M8E . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With (s) 4-methyl 9cuab30 Coactivator Peptid" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 48 no PDB 4M8H . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With (r)4-methyl 9cuab30 And Coactivator Pep" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 49 no PDB 4N5G . "Crystal Structure Of Rxra Lbd Complexed With A Synthetic Modulator K8012" . . . . . 100.00 244 100.00 100.00 6.97e-176 . . . . 6449 1 50 no PDB 4N8R . "Crystal Structure Of Rxra Lbd Complexed With A Synthetic Modulator K- 8008" . . . . . 100.00 244 100.00 100.00 6.97e-176 . . . . 6449 1 51 no PDB 4NQA . "Crystal Structure Of Liganded Hrxr-alpha/hlxr-beta Heterodimer On Dna" . . . . . 100.00 365 100.00 100.00 3.44e-174 . . . . 6449 1 52 no PDB 4OC7 . "Retinoic Acid Receptor Alpha In Complex With (e)-3-(3'-allyl-6- Hydroxy-[1,1'-biphenyl]-3-yl)acrylic Acid And A Fragment Of The" . . . . . 100.00 254 100.00 100.00 5.55e-176 . . . . 6449 1 53 no PDB 4POH . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 8-methyl Uab30 And The Coactivator Pept" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 54 no PDB 4POJ . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 7-methyl Uab30 And The Coactivator Pept" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 55 no PDB 4PP3 . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 6-methyl Uab30 And The Coactivator Pept" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 56 no PDB 4PP5 . "Crystal Structure Of Human Retinoid X Receptor Alpha-ligand Binding Domain Complex With 5-methyl Uab30 And The Coactivator Pept" . . . . . 96.25 231 100.00 100.00 2.43e-168 . . . . 6449 1 57 no DBJ BAE26004 . "unnamed protein product [Mus musculus]" . . . . . 100.00 467 99.17 99.58 8.14e-171 . . . . 6449 1 58 no DBJ BAE73032 . "hypothetical protein [Macaca fascicularis]" . . . . . 100.00 462 98.75 98.75 2.21e-170 . . . . 6449 1 59 no DBJ BAG54745 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 365 100.00 100.00 3.44e-174 . . . . 6449 1 60 no DBJ BAG72733 . "retinoid X receptor, alpha [synthetic construct]" . . . . . 100.00 462 100.00 100.00 1.35e-172 . . . . 6449 1 61 no DBJ BAH02296 . "retinoid X receptor, alpha [Homo sapiens]" . . . . . 100.00 462 100.00 100.00 1.35e-172 . . . . 6449 1 62 no EMBL CAA36982 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 462 100.00 100.00 1.35e-172 . . . . 6449 1 63 no EMBL CAA46962 . "retinoid X receptor-alpha [Mus musculus]" . . . . . 100.00 467 99.17 99.58 9.18e-171 . . . . 6449 1 64 no EMBL CAL25727 . "retinoid X receptor alpha [Rattus norvegicus]" . . . . . 100.00 467 99.17 99.58 5.26e-171 . . . . 6449 1 65 no EMBL CAL25728 . "retinoid X receptor alpha [Rattus norvegicus]" . . . . . 100.00 467 99.17 99.58 5.26e-171 . . . . 6449 1 66 no EMBL CAL36079 . "retinoid X receptor alpha [Rattus norvegicus]" . . . . . 100.00 467 99.17 99.58 5.26e-171 . . . . 6449 1 67 no GB AAA40080 . "retinoid X receptor alpha [Mus musculus]" . . . . . 100.00 467 99.17 99.58 9.18e-171 . . . . 6449 1 68 no GB AAA42093 . "retinoid X receptor alpha [Rattus norvegicus]" . . . . . 100.00 467 99.17 99.58 6.62e-171 . . . . 6449 1 69 no GB AAB36777 . "RXR alpha 2 [Mus musculus]" . . . . . 100.00 439 99.17 99.58 4.74e-171 . . . . 6449 1 70 no GB AAB36778 . "RXR alpha 3 [Mus musculus]" . . . . . 100.00 439 99.17 99.58 4.74e-171 . . . . 6449 1 71 no GB AAC95154 . "retinoic acid receptor RXR [Cloning vector pERV3]" . . . . . 100.00 479 100.00 100.00 2.39e-172 . . . . 6449 1 72 no PRF 1609194A . "retinoic acid receptor RXRalpha" . . . . . 100.00 462 100.00 100.00 1.35e-172 . . . . 6449 1 73 no REF NP_001277410 . "retinoic acid receptor RXR-alpha isoform 2 [Mus musculus]" . . . . . 100.00 439 99.17 99.58 4.74e-171 . . . . 6449 1 74 no REF NP_001277411 . "retinoic acid receptor RXR-alpha isoform 2 [Mus musculus]" . . . . . 100.00 439 99.17 99.58 4.74e-171 . . . . 6449 1 75 no REF NP_001278849 . "retinoic acid receptor RXR-alpha isoform b [Homo sapiens]" . . . . . 100.00 435 100.00 100.00 9.68e-173 . . . . 6449 1 76 no REF NP_001278850 . "retinoic acid receptor RXR-alpha isoform c [Homo sapiens]" . . . . . 100.00 365 100.00 100.00 3.44e-174 . . . . 6449 1 77 no REF NP_001291272 . "retinoid X receptor, alpha [Bos taurus]" . . . . . 100.00 439 98.75 100.00 3.53e-171 . . . . 6449 1 78 no SP P19793 . "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" . . . . . 100.00 462 100.00 100.00 1.35e-172 . . . . 6449 1 79 no SP P28700 . "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" . . . . . 100.00 467 99.17 99.58 9.18e-171 . . . . 6449 1 80 no SP Q05343 . "RecName: Full=Retinoic acid receptor RXR-alpha; AltName: Full=Nuclear receptor subfamily 2 group B member 1; AltName: Full=Reti" . . . . . 100.00 467 99.17 99.58 6.62e-171 . . . . 6449 1 81 no TPG DAA24096 . "TPA: retinoid X receptor, alpha [Bos taurus]" . . . . . 100.83 404 97.93 99.17 1.47e-169 . . . . 6449 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RXRalpha ligand-binding domain' common 6449 1 'RXRA LBD' variant 6449 1 'RXRA LBD' abbreviation 6449 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 1 223 THR . 6449 1 2 224 SER . 6449 1 3 225 SER . 6449 1 4 226 ALA . 6449 1 5 227 ASN . 6449 1 6 228 GLU . 6449 1 7 229 ASP . 6449 1 8 230 MET . 6449 1 9 231 PRO . 6449 1 10 232 VAL . 6449 1 11 233 GLU . 6449 1 12 234 ARG . 6449 1 13 235 ILE . 6449 1 14 236 LEU . 6449 1 15 237 GLU . 6449 1 16 238 ALA . 6449 1 17 239 GLU . 6449 1 18 240 LEU . 6449 1 19 241 ALA . 6449 1 20 242 VAL . 6449 1 21 243 GLU . 6449 1 22 244 PRO . 6449 1 23 245 LYS . 6449 1 24 246 THR . 6449 1 25 247 GLU . 6449 1 26 248 THR . 6449 1 27 249 TYR . 6449 1 28 250 VAL . 6449 1 29 251 GLU . 6449 1 30 252 ALA . 6449 1 31 253 ASN . 6449 1 32 254 MET . 6449 1 33 255 GLY . 6449 1 34 256 LEU . 6449 1 35 257 ASN . 6449 1 36 258 PRO . 6449 1 37 259 SER . 6449 1 38 260 SER . 6449 1 39 261 PRO . 6449 1 40 262 ASN . 6449 1 41 263 ASP . 6449 1 42 264 PRO . 6449 1 43 265 VAL . 6449 1 44 266 THR . 6449 1 45 267 ASN . 6449 1 46 268 ILE . 6449 1 47 269 CYS . 6449 1 48 270 GLN . 6449 1 49 271 ALA . 6449 1 50 272 ALA . 6449 1 51 273 ASP . 6449 1 52 274 LYS . 6449 1 53 275 GLN . 6449 1 54 276 LEU . 6449 1 55 277 PHE . 6449 1 56 278 THR . 6449 1 57 279 LEU . 6449 1 58 280 VAL . 6449 1 59 281 GLU . 6449 1 60 282 TRP . 6449 1 61 283 ALA . 6449 1 62 284 LYS . 6449 1 63 285 ARG . 6449 1 64 286 ILE . 6449 1 65 287 PRO . 6449 1 66 288 HIS . 6449 1 67 289 PHE . 6449 1 68 290 SER . 6449 1 69 291 GLU . 6449 1 70 292 LEU . 6449 1 71 293 PRO . 6449 1 72 294 LEU . 6449 1 73 295 ASP . 6449 1 74 296 ASP . 6449 1 75 297 GLN . 6449 1 76 298 VAL . 6449 1 77 299 ILE . 6449 1 78 300 LEU . 6449 1 79 301 LEU . 6449 1 80 302 ARG . 6449 1 81 303 ALA . 6449 1 82 304 GLY . 6449 1 83 305 TRP . 6449 1 84 306 ASN . 6449 1 85 307 GLU . 6449 1 86 308 LEU . 6449 1 87 309 LEU . 6449 1 88 310 ILE . 6449 1 89 311 ALA . 6449 1 90 312 SER . 6449 1 91 313 PHE . 6449 1 92 314 SER . 6449 1 93 315 HIS . 6449 1 94 316 ARG . 6449 1 95 317 SER . 6449 1 96 318 ILE . 6449 1 97 319 ALA . 6449 1 98 320 VAL . 6449 1 99 321 LYS . 6449 1 100 322 ASP . 6449 1 101 323 GLY . 6449 1 102 324 ILE . 6449 1 103 325 LEU . 6449 1 104 326 LEU . 6449 1 105 327 ALA . 6449 1 106 328 THR . 6449 1 107 329 GLY . 6449 1 108 330 LEU . 6449 1 109 331 HIS . 6449 1 110 332 VAL . 6449 1 111 333 HIS . 6449 1 112 334 ARG . 6449 1 113 335 ASN . 6449 1 114 336 SER . 6449 1 115 337 ALA . 6449 1 116 338 HIS . 6449 1 117 339 SER . 6449 1 118 340 ALA . 6449 1 119 341 GLY . 6449 1 120 342 VAL . 6449 1 121 343 GLY . 6449 1 122 344 ALA . 6449 1 123 345 ILE . 6449 1 124 346 PHE . 6449 1 125 347 ASP . 6449 1 126 348 ARG . 6449 1 127 349 VAL . 6449 1 128 350 LEU . 6449 1 129 351 THR . 6449 1 130 352 GLU . 6449 1 131 353 LEU . 6449 1 132 354 VAL . 6449 1 133 355 SER . 6449 1 134 356 LYS . 6449 1 135 357 MET . 6449 1 136 358 ARG . 6449 1 137 359 ASP . 6449 1 138 360 MET . 6449 1 139 361 GLN . 6449 1 140 362 MET . 6449 1 141 363 ASP . 6449 1 142 364 LYS . 6449 1 143 365 THR . 6449 1 144 366 GLU . 6449 1 145 367 LEU . 6449 1 146 368 GLY . 6449 1 147 369 CYS . 6449 1 148 370 LEU . 6449 1 149 371 ARG . 6449 1 150 372 ALA . 6449 1 151 373 ILE . 6449 1 152 374 VAL . 6449 1 153 375 LEU . 6449 1 154 376 PHE . 6449 1 155 377 ASN . 6449 1 156 378 PRO . 6449 1 157 379 ASP . 6449 1 158 380 SER . 6449 1 159 381 LYS . 6449 1 160 382 GLY . 6449 1 161 383 LEU . 6449 1 162 384 SER . 6449 1 163 385 ASN . 6449 1 164 386 PRO . 6449 1 165 387 ALA . 6449 1 166 388 GLU . 6449 1 167 389 VAL . 6449 1 168 390 GLU . 6449 1 169 391 ALA . 6449 1 170 392 LEU . 6449 1 171 393 ARG . 6449 1 172 394 GLU . 6449 1 173 395 LYS . 6449 1 174 396 VAL . 6449 1 175 397 TYR . 6449 1 176 398 ALA . 6449 1 177 399 SER . 6449 1 178 400 LEU . 6449 1 179 401 GLU . 6449 1 180 402 ALA . 6449 1 181 403 TYR . 6449 1 182 404 CYS . 6449 1 183 405 LYS . 6449 1 184 406 HIS . 6449 1 185 407 LYS . 6449 1 186 408 TYR . 6449 1 187 409 PRO . 6449 1 188 410 GLU . 6449 1 189 411 GLN . 6449 1 190 412 PRO . 6449 1 191 413 GLY . 6449 1 192 414 ARG . 6449 1 193 415 PHE . 6449 1 194 416 ALA . 6449 1 195 417 LYS . 6449 1 196 418 LEU . 6449 1 197 419 LEU . 6449 1 198 420 LEU . 6449 1 199 421 ARG . 6449 1 200 422 LEU . 6449 1 201 423 PRO . 6449 1 202 424 ALA . 6449 1 203 425 LEU . 6449 1 204 426 ARG . 6449 1 205 427 SER . 6449 1 206 428 ILE . 6449 1 207 429 GLY . 6449 1 208 430 LEU . 6449 1 209 431 LYS . 6449 1 210 432 CYS . 6449 1 211 433 LEU . 6449 1 212 434 GLU . 6449 1 213 435 HIS . 6449 1 214 436 LEU . 6449 1 215 437 PHE . 6449 1 216 438 PHE . 6449 1 217 439 PHE . 6449 1 218 440 LYS . 6449 1 219 441 LEU . 6449 1 220 442 ILE . 6449 1 221 443 GLY . 6449 1 222 444 ASP . 6449 1 223 445 THR . 6449 1 224 446 PRO . 6449 1 225 447 ILE . 6449 1 226 448 ASP . 6449 1 227 449 THR . 6449 1 228 450 PHE . 6449 1 229 451 LEU . 6449 1 230 452 MET . 6449 1 231 453 GLU . 6449 1 232 454 MET . 6449 1 233 455 LEU . 6449 1 234 456 GLU . 6449 1 235 457 ALA . 6449 1 236 458 PRO . 6449 1 237 459 HIS . 6449 1 238 460 GLN . 6449 1 239 461 MET . 6449 1 240 462 THR . 6449 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 6449 1 . SER 2 2 6449 1 . SER 3 3 6449 1 . ALA 4 4 6449 1 . ASN 5 5 6449 1 . GLU 6 6 6449 1 . ASP 7 7 6449 1 . MET 8 8 6449 1 . PRO 9 9 6449 1 . VAL 10 10 6449 1 . GLU 11 11 6449 1 . ARG 12 12 6449 1 . ILE 13 13 6449 1 . LEU 14 14 6449 1 . GLU 15 15 6449 1 . ALA 16 16 6449 1 . GLU 17 17 6449 1 . LEU 18 18 6449 1 . ALA 19 19 6449 1 . VAL 20 20 6449 1 . GLU 21 21 6449 1 . PRO 22 22 6449 1 . LYS 23 23 6449 1 . THR 24 24 6449 1 . GLU 25 25 6449 1 . THR 26 26 6449 1 . TYR 27 27 6449 1 . VAL 28 28 6449 1 . GLU 29 29 6449 1 . ALA 30 30 6449 1 . ASN 31 31 6449 1 . MET 32 32 6449 1 . GLY 33 33 6449 1 . LEU 34 34 6449 1 . ASN 35 35 6449 1 . PRO 36 36 6449 1 . SER 37 37 6449 1 . SER 38 38 6449 1 . PRO 39 39 6449 1 . ASN 40 40 6449 1 . ASP 41 41 6449 1 . PRO 42 42 6449 1 . VAL 43 43 6449 1 . THR 44 44 6449 1 . ASN 45 45 6449 1 . ILE 46 46 6449 1 . CYS 47 47 6449 1 . GLN 48 48 6449 1 . ALA 49 49 6449 1 . ALA 50 50 6449 1 . ASP 51 51 6449 1 . LYS 52 52 6449 1 . GLN 53 53 6449 1 . LEU 54 54 6449 1 . PHE 55 55 6449 1 . THR 56 56 6449 1 . LEU 57 57 6449 1 . VAL 58 58 6449 1 . GLU 59 59 6449 1 . TRP 60 60 6449 1 . ALA 61 61 6449 1 . LYS 62 62 6449 1 . ARG 63 63 6449 1 . ILE 64 64 6449 1 . PRO 65 65 6449 1 . HIS 66 66 6449 1 . PHE 67 67 6449 1 . SER 68 68 6449 1 . GLU 69 69 6449 1 . LEU 70 70 6449 1 . PRO 71 71 6449 1 . LEU 72 72 6449 1 . ASP 73 73 6449 1 . ASP 74 74 6449 1 . GLN 75 75 6449 1 . VAL 76 76 6449 1 . ILE 77 77 6449 1 . LEU 78 78 6449 1 . LEU 79 79 6449 1 . ARG 80 80 6449 1 . ALA 81 81 6449 1 . GLY 82 82 6449 1 . TRP 83 83 6449 1 . ASN 84 84 6449 1 . GLU 85 85 6449 1 . LEU 86 86 6449 1 . LEU 87 87 6449 1 . ILE 88 88 6449 1 . ALA 89 89 6449 1 . SER 90 90 6449 1 . PHE 91 91 6449 1 . SER 92 92 6449 1 . HIS 93 93 6449 1 . ARG 94 94 6449 1 . SER 95 95 6449 1 . ILE 96 96 6449 1 . ALA 97 97 6449 1 . VAL 98 98 6449 1 . LYS 99 99 6449 1 . ASP 100 100 6449 1 . GLY 101 101 6449 1 . ILE 102 102 6449 1 . LEU 103 103 6449 1 . LEU 104 104 6449 1 . ALA 105 105 6449 1 . THR 106 106 6449 1 . GLY 107 107 6449 1 . LEU 108 108 6449 1 . HIS 109 109 6449 1 . VAL 110 110 6449 1 . HIS 111 111 6449 1 . ARG 112 112 6449 1 . ASN 113 113 6449 1 . SER 114 114 6449 1 . ALA 115 115 6449 1 . HIS 116 116 6449 1 . SER 117 117 6449 1 . ALA 118 118 6449 1 . GLY 119 119 6449 1 . VAL 120 120 6449 1 . GLY 121 121 6449 1 . ALA 122 122 6449 1 . ILE 123 123 6449 1 . PHE 124 124 6449 1 . ASP 125 125 6449 1 . ARG 126 126 6449 1 . VAL 127 127 6449 1 . LEU 128 128 6449 1 . THR 129 129 6449 1 . GLU 130 130 6449 1 . LEU 131 131 6449 1 . VAL 132 132 6449 1 . SER 133 133 6449 1 . LYS 134 134 6449 1 . MET 135 135 6449 1 . ARG 136 136 6449 1 . ASP 137 137 6449 1 . MET 138 138 6449 1 . GLN 139 139 6449 1 . MET 140 140 6449 1 . ASP 141 141 6449 1 . LYS 142 142 6449 1 . THR 143 143 6449 1 . GLU 144 144 6449 1 . LEU 145 145 6449 1 . GLY 146 146 6449 1 . CYS 147 147 6449 1 . LEU 148 148 6449 1 . ARG 149 149 6449 1 . ALA 150 150 6449 1 . ILE 151 151 6449 1 . VAL 152 152 6449 1 . LEU 153 153 6449 1 . PHE 154 154 6449 1 . ASN 155 155 6449 1 . PRO 156 156 6449 1 . ASP 157 157 6449 1 . SER 158 158 6449 1 . LYS 159 159 6449 1 . GLY 160 160 6449 1 . LEU 161 161 6449 1 . SER 162 162 6449 1 . ASN 163 163 6449 1 . PRO 164 164 6449 1 . ALA 165 165 6449 1 . GLU 166 166 6449 1 . VAL 167 167 6449 1 . GLU 168 168 6449 1 . ALA 169 169 6449 1 . LEU 170 170 6449 1 . ARG 171 171 6449 1 . GLU 172 172 6449 1 . LYS 173 173 6449 1 . VAL 174 174 6449 1 . TYR 175 175 6449 1 . ALA 176 176 6449 1 . SER 177 177 6449 1 . LEU 178 178 6449 1 . GLU 179 179 6449 1 . ALA 180 180 6449 1 . TYR 181 181 6449 1 . CYS 182 182 6449 1 . LYS 183 183 6449 1 . HIS 184 184 6449 1 . LYS 185 185 6449 1 . TYR 186 186 6449 1 . PRO 187 187 6449 1 . GLU 188 188 6449 1 . GLN 189 189 6449 1 . PRO 190 190 6449 1 . GLY 191 191 6449 1 . ARG 192 192 6449 1 . PHE 193 193 6449 1 . ALA 194 194 6449 1 . LYS 195 195 6449 1 . LEU 196 196 6449 1 . LEU 197 197 6449 1 . LEU 198 198 6449 1 . ARG 199 199 6449 1 . LEU 200 200 6449 1 . PRO 201 201 6449 1 . ALA 202 202 6449 1 . LEU 203 203 6449 1 . ARG 204 204 6449 1 . SER 205 205 6449 1 . ILE 206 206 6449 1 . GLY 207 207 6449 1 . LEU 208 208 6449 1 . LYS 209 209 6449 1 . CYS 210 210 6449 1 . LEU 211 211 6449 1 . GLU 212 212 6449 1 . HIS 213 213 6449 1 . LEU 214 214 6449 1 . PHE 215 215 6449 1 . PHE 216 216 6449 1 . PHE 217 217 6449 1 . LYS 218 218 6449 1 . LEU 219 219 6449 1 . ILE 220 220 6449 1 . GLY 221 221 6449 1 . ASP 222 222 6449 1 . THR 223 223 6449 1 . PRO 224 224 6449 1 . ILE 225 225 6449 1 . ASP 226 226 6449 1 . THR 227 227 6449 1 . PHE 228 228 6449 1 . LEU 229 229 6449 1 . MET 230 230 6449 1 . GLU 231 231 6449 1 . MET 232 232 6449 1 . LEU 233 233 6449 1 . GLU 234 234 6449 1 . ALA 235 235 6449 1 . PRO 236 236 6449 1 . HIS 237 237 6449 1 . GLN 238 238 6449 1 . MET 239 239 6449 1 . THR 240 240 6449 1 stop_ save_ save_REA _Entity.Sf_category entity _Entity.Sf_framecode REA _Entity.Entry_ID 6449 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name REA _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 REA _Entity.Nonpolymer_comp_label $chem_comp_REA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . REA . 6449 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 6449 _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 $RXRalpha_LBD_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6449 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 6449 _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 $RXRalpha_LBD_1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6449 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_REA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_REA _Chem_comp.Entry_ID 6449 _Chem_comp.ID REA _Chem_comp.Provenance . _Chem_comp.Name 'RETINOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code REA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code REA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H28 O2' _Chem_comp.Formula_weight 300.435 _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 yes _Chem_comp.Model_coordinates_db_code 1CBS _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 Mon Jun 20 09:25:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C SMILES ACDLabs 10.04 6449 REA CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1 SMILES_CANONICAL CACTVS 3.341 6449 REA CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1 SMILES CACTVS 3.341 6449 REA CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6449 REA CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C SMILES 'OpenEye OEToolkits' 1.5.0 6449 REA InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ InChI InChI 1.03 6449 REA SHGAZHPCJJPHSC-YCNIQYBTSA-N InChIKey InChI 1.03 6449 REA 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 'retinoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6449 REA '(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6449 REA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 21.972 . 29.831 . 16.739 . . . . 1 . 6449 REA C2 . C2 . . C . . N 0 . . . . no no . . . . 20.921 . 30.524 . 15.841 . . . . 2 . 6449 REA C3 . C3 . . C . . N 0 . . . . no no . . . . 20.245 . 29.635 . 14.848 . . . . 3 . 6449 REA C4 . C4 . . C . . N 0 . . . . no no . . . . 19.555 . 28.479 . 15.488 . . . . 4 . 6449 REA C5 . C5 . . C . . N 0 . . . . no no . . . . 20.389 . 27.812 . 16.587 . . . . 5 . 6449 REA C6 . C6 . . C . . N 0 . . . . no no . . . . 21.425 . 28.446 . 17.218 . . . . 6 . 6449 REA C7 . C7 . . C . . N 0 . . . . no no . . . . 22.242 . 27.851 . 18.297 . . . . 7 . 6449 REA C8 . C8 . . C . . N 0 . . . . no no . . . . 21.868 . 26.977 . 19.240 . . . . 8 . 6449 REA C9 . C9 . . C . . N 0 . . . . no no . . . . 22.705 . 26.434 . 20.286 . . . . 9 . 6449 REA C10 . C10 . . C . . N 0 . . . . no no . . . . 22.159 . 25.536 . 21.131 . . . . 10 . 6449 REA C11 . C11 . . C . . N 0 . . . . no no . . . . 22.875 . 24.924 . 22.234 . . . . 11 . 6449 REA C12 . C12 . . C . . N 0 . . . . no no . . . . 22.237 . 24.026 . 22.990 . . . . 12 . 6449 REA C13 . C13 . . C . . N 0 . . . . no no . . . . 22.856 . 23.377 . 24.125 . . . . 13 . 6449 REA C14 . C14 . . C . . N 0 . . . . no no . . . . 22.135 . 22.473 . 24.834 . . . . 14 . 6449 REA C15 . C15 . . C . . N 0 . . . . no no . . . . 22.563 . 21.710 . 26.016 . . . . 15 . 6449 REA C16 . C16 . . C . . N 0 . . . . no no . . . . 22.238 . 30.737 . 17.948 . . . . 16 . 6449 REA C17 . C17 . . C . . N 0 . . . . no no . . . . 23.292 . 29.620 . 15.948 . . . . 17 . 6449 REA C18 . C18 . . C . . N 0 . . . . no no . . . . 19.791 . 26.449 . 16.947 . . . . 18 . 6449 REA C19 . C19 . . C . . N 0 . . . . no no . . . . 24.181 . 26.841 . 20.385 . . . . 19 . 6449 REA C20 . C20 . . C . . N 0 . . . . no no . . . . 24.303 . 23.747 . 24.489 . . . . 20 . 6449 REA O1 . O1 . . O . . N 0 . . . . no no . . . . 23.640 . 21.075 . 25.978 . . . . 21 . 6449 REA O2 . O2 . . O . . N 0 . . . . no no . . . . 21.840 . 21.712 . 27.037 . . . . 22 . 6449 REA H21 . H21 . . H . . N 0 . . . . no no . . . . 20.161 . 31.042 . 16.470 . . . . 23 . 6449 REA H22 . H22 . . H . . N 0 . . . . no no . . . . 21.377 . 31.399 . 15.323 . . . . 24 . 6449 REA H31 . H31 . . H . . N 0 . . . . no no . . . . 19.542 . 30.214 . 14.205 . . . . 25 . 6449 REA H32 . H32 . . H . . N 0 . . . . no no . . . . 20.961 . 29.290 . 14.066 . . . . 26 . 6449 REA H41 . H41 . . H . . N 0 . . . . no no . . . . 18.554 . 28.779 . 15.876 . . . . 27 . 6449 REA H42 . H42 . . H . . N 0 . . . . no no . . . . 19.237 . 27.732 . 14.722 . . . . 28 . 6449 REA H7 . H7 . . H . . N 0 . . . . no no . . . . 23.309 . 28.101 . 18.418 . . . . 29 . 6449 REA H8 . H8 . . H . . N 0 . . . . no no . . . . 20.807 . 26.687 . 19.149 . . . . 30 . 6449 REA H10 . H10 . . H . . N 0 . . . . no no . . . . 21.104 . 25.296 . 20.915 . . . . 31 . 6449 REA H11 . H11 . . H . . N 0 . . . . no no . . . . 23.921 . 25.145 . 22.502 . . . . 32 . 6449 REA H12 . H12 . . H . . N 0 . . . . no no . . . . 21.199 . 23.820 . 22.677 . . . . 33 . 6449 REA H14 . H14 . . H . . N 0 . . . . no no . . . . 21.121 . 22.348 . 24.416 . . . . 34 . 6449 REA H161 . H161 . . H . . N 0 . . . . no no . . . . 22.995 . 30.237 . 18.595 . . . . 35 . 6449 REA H162 . H162 . . H . . N 0 . . . . no no . . . . 22.536 . 31.770 . 17.654 . . . . 36 . 6449 REA H163 . H163 . . H . . N 0 . . . . no no . . . . 21.306 . 31.001 . 18.500 . . . . 37 . 6449 REA H171 . H171 . . H . . N 0 . . . . no no . . . . 24.049 . 29.120 . 16.595 . . . . 38 . 6449 REA H172 . H172 . . H . . N 0 . . . . no no . . . . 23.124 . 29.064 . 14.996 . . . . 39 . 6449 REA H173 . H173 . . H . . N 0 . . . . no no . . . . 23.676 . 30.572 . 15.514 . . . . 40 . 6449 REA H181 . H181 . . H . . N 0 . . . . no no . . . . 20.397 . 25.963 . 17.746 . . . . 41 . 6449 REA H182 . H182 . . H . . N 0 . . . . no no . . . . 18.715 . 26.526 . 17.228 . . . . 42 . 6449 REA H183 . H183 . . H . . N 0 . . . . no no . . . . 19.678 . 25.793 . 16.052 . . . . 43 . 6449 REA H191 . H191 . . H . . N 0 . . . . no no . . . . 24.826 . 26.422 . 21.191 . . . . 44 . 6449 REA H192 . H192 . . H . . N 0 . . . . no no . . . . 24.668 . 26.635 . 19.403 . . . . 45 . 6449 REA H193 . H193 . . H . . N 0 . . . . no no . . . . 24.235 . 27.953 . 20.434 . . . . 46 . 6449 REA H201 . H201 . . H . . N 0 . . . . no no . . . . 24.780 . 23.246 . 25.363 . . . . 47 . 6449 REA H202 . H202 . . H . . N 0 . . . . no no . . . . 24.949 . 23.599 . 23.592 . . . . 48 . 6449 REA H203 . H203 . . H . . N 0 . . . . no no . . . . 24.369 . 24.851 . 24.624 . . . . 49 . 6449 REA HO2 . HO2 . . H . . N 0 . . . . no no . . . . 22.116 . 21.219 . 27.800 . . . . 50 . 6449 REA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6449 REA 2 . SING C1 C6 no N 2 . 6449 REA 3 . SING C1 C16 no N 3 . 6449 REA 4 . SING C1 C17 no N 4 . 6449 REA 5 . SING C2 C3 no N 5 . 6449 REA 6 . SING C2 H21 no N 6 . 6449 REA 7 . SING C2 H22 no N 7 . 6449 REA 8 . SING C3 C4 no N 8 . 6449 REA 9 . SING C3 H31 no N 9 . 6449 REA 10 . SING C3 H32 no N 10 . 6449 REA 11 . SING C4 C5 no N 11 . 6449 REA 12 . SING C4 H41 no N 12 . 6449 REA 13 . SING C4 H42 no N 13 . 6449 REA 14 . DOUB C5 C6 no N 14 . 6449 REA 15 . SING C5 C18 no N 15 . 6449 REA 16 . SING C6 C7 no N 16 . 6449 REA 17 . DOUB C7 C8 no E 17 . 6449 REA 18 . SING C7 H7 no N 18 . 6449 REA 19 . SING C8 C9 no N 19 . 6449 REA 20 . SING C8 H8 no N 20 . 6449 REA 21 . DOUB C9 C10 no E 21 . 6449 REA 22 . SING C9 C19 no N 22 . 6449 REA 23 . SING C10 C11 no N 23 . 6449 REA 24 . SING C10 H10 no N 24 . 6449 REA 25 . DOUB C11 C12 no E 25 . 6449 REA 26 . SING C11 H11 no N 26 . 6449 REA 27 . SING C12 C13 no N 27 . 6449 REA 28 . SING C12 H12 no N 28 . 6449 REA 29 . DOUB C13 C14 no E 29 . 6449 REA 30 . SING C13 C20 no N 30 . 6449 REA 31 . SING C14 C15 no N 31 . 6449 REA 32 . SING C14 H14 no N 32 . 6449 REA 33 . DOUB C15 O1 no N 33 . 6449 REA 34 . SING C15 O2 no N 34 . 6449 REA 35 . SING C16 H161 no N 35 . 6449 REA 36 . SING C16 H162 no N 36 . 6449 REA 37 . SING C16 H163 no N 37 . 6449 REA 38 . SING C17 H171 no N 38 . 6449 REA 39 . SING C17 H172 no N 39 . 6449 REA 40 . SING C17 H173 no N 40 . 6449 REA 41 . SING C18 H181 no N 41 . 6449 REA 42 . SING C18 H182 no N 42 . 6449 REA 43 . SING C18 H183 no N 43 . 6449 REA 44 . SING C19 H191 no N 44 . 6449 REA 45 . SING C19 H192 no N 45 . 6449 REA 46 . SING C19 H193 no N 46 . 6449 REA 47 . SING C20 H201 no N 47 . 6449 REA 48 . SING C20 H202 no N 48 . 6449 REA 49 . SING C20 H203 no N 49 . 6449 REA 50 . SING O2 HO2 no N 50 . 6449 REA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6449 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RXRalpha ligand-binding domain' '[U-2H; U-13C; U-15N]' . . 1 $RXRalpha_LBD_1 . . 1.0 . . mM . . . . 6449 1 2 'RETINOIC ACID' . . . 2 $REA . . 1.0 . . mM . . . . 6449 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6449 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.2 pH 6449 1 temperature 298 0.1 K 6449 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6449 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6449 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6449 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6449 _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 Varian Inova . 500 . . . 6449 1 2 spectrometer_2 Varian Inova . 600 . . . 6449 1 3 spectrometer_3 Varian Inova . 700 . . . 6449 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 6449 _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 '4D TROSY-HNCOCA' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 2 '4D TROSY-HNCOi-1CAi' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 3 '4D TROSY-HNCACO' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 4 '4D 15N,15N-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 5 '3D TROSY-HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 6 '3D TROSY-HN(CA)CO' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 7 '3D TROSY-HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 8 '3D TROSY HN(CO)CACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6449 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '4D TROSY-HNCOCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '4D TROSY-HNCOi-1CAi' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '4D TROSY-HNCACO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '4D 15N,15N-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D TROSY-HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D TROSY-HN(CA)CO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D TROSY-HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6449 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D TROSY HN(CO)CACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6449 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct . . . 1.0 . . . . . . 6449 1 C 13 DSS 'methyl carbon' . . . . ppm 0.0 external indirect . . . 1.0 . . . . . . 6449 1 N 15 DSS nitrogen . . . . ppm 0.0 external indirect . . . 1.0 . . . . . . 6449 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_apo_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode apo_chem_shift_list _Assigned_chem_shift_list.Entry_ID 6449 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '9-cis retinoic acid-free RXRalpha ligand-binding domain.' _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 $sample_1 . 6449 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 3 3 SER C C 13 174.9 0.1 . 1 . . . . . . . . 6449 1 2 . 1 1 3 3 SER CA C 13 58.4 0.2 . 1 . . . . . . . . 6449 1 3 . 1 1 4 4 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 6449 1 4 . 1 1 4 4 ALA N N 15 126.1 0.1 . 1 . . . . . . . . 6449 1 5 . 1 1 4 4 ALA C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 6 . 1 1 4 4 ALA CA C 13 53.5 0.2 . 1 . . . . . . . . 6449 1 7 . 1 1 4 4 ALA CB C 13 18.2 0.2 . 1 . . . . . . . . 6449 1 8 . 1 1 5 5 ASN H H 1 8.26 0.01 . 1 . . . . . . . . 6449 1 9 . 1 1 5 5 ASN N N 15 117.0 0.1 . 1 . . . . . . . . 6449 1 10 . 1 1 5 5 ASN C C 13 175.9 0.1 . 1 . . . . . . . . 6449 1 11 . 1 1 5 5 ASN CA C 13 54.0 0.2 . 1 . . . . . . . . 6449 1 12 . 1 1 5 5 ASN CB C 13 38.3 0.2 . 1 . . . . . . . . 6449 1 13 . 1 1 6 6 GLU H H 1 7.95 0.01 . 1 . . . . . . . . 6449 1 14 . 1 1 6 6 GLU N N 15 119.2 0.1 . 1 . . . . . . . . 6449 1 15 . 1 1 6 6 GLU C C 13 177.0 0.1 . 1 . . . . . . . . 6449 1 16 . 1 1 6 6 GLU CA C 13 57.1 0.2 . 1 . . . . . . . . 6449 1 17 . 1 1 7 7 ASP H H 1 7.92 0.01 . 1 . . . . . . . . 6449 1 18 . 1 1 7 7 ASP N N 15 119.4 0.1 . 1 . . . . . . . . 6449 1 19 . 1 1 7 7 ASP C C 13 176.0 0.1 . 1 . . . . . . . . 6449 1 20 . 1 1 7 7 ASP CA C 13 54.8 0.2 . 1 . . . . . . . . 6449 1 21 . 1 1 8 8 MET H H 1 7.94 0.01 . 1 . . . . . . . . 6449 1 22 . 1 1 8 8 MET N N 15 119.0 0.1 . 1 . . . . . . . . 6449 1 23 . 1 1 9 9 PRO C C 13 180.3 0.1 . 1 . . . . . . . . 6449 1 24 . 1 1 9 9 PRO CA C 13 62.1 0.2 . 1 . . . . . . . . 6449 1 25 . 1 1 10 10 VAL H H 1 9.16 0.01 . 1 . . . . . . . . 6449 1 26 . 1 1 10 10 VAL N N 15 123.0 0.1 . 1 . . . . . . . . 6449 1 27 . 1 1 10 10 VAL C C 13 178.2 0.1 . 1 . . . . . . . . 6449 1 28 . 1 1 10 10 VAL CA C 13 64.9 0.2 . 1 . . . . . . . . 6449 1 29 . 1 1 10 10 VAL CB C 13 30.2 0.2 . 1 . . . . . . . . 6449 1 30 . 1 1 11 11 GLU H H 1 9.72 0.01 . 1 . . . . . . . . 6449 1 31 . 1 1 11 11 GLU N N 15 121.6 0.1 . 1 . . . . . . . . 6449 1 32 . 1 1 11 11 GLU C C 13 180.0 0.1 . 1 . . . . . . . . 6449 1 33 . 1 1 11 11 GLU CA C 13 59.8 0.2 . 1 . . . . . . . . 6449 1 34 . 1 1 12 12 ARG H H 1 7.19 0.01 . 1 . . . . . . . . 6449 1 35 . 1 1 12 12 ARG N N 15 116.6 0.1 . 1 . . . . . . . . 6449 1 36 . 1 1 12 12 ARG C C 13 179.0 0.1 . 1 . . . . . . . . 6449 1 37 . 1 1 12 12 ARG CA C 13 56.7 0.2 . 1 . . . . . . . . 6449 1 38 . 1 1 12 12 ARG CB C 13 29.8 0.2 . 1 . . . . . . . . 6449 1 39 . 1 1 13 13 ILE H H 1 7.11 0.01 . 1 . . . . . . . . 6449 1 40 . 1 1 13 13 ILE N N 15 123.2 0.1 . 1 . . . . . . . . 6449 1 41 . 1 1 13 13 ILE C C 13 177.4 0.1 . 1 . . . . . . . . 6449 1 42 . 1 1 13 13 ILE CA C 13 65.3 0.2 . 1 . . . . . . . . 6449 1 43 . 1 1 14 14 LEU H H 1 8.28 0.01 . 1 . . . . . . . . 6449 1 44 . 1 1 14 14 LEU N N 15 120.9 0.1 . 1 . . . . . . . . 6449 1 45 . 1 1 14 14 LEU C C 13 178.6 0.1 . 1 . . . . . . . . 6449 1 46 . 1 1 14 14 LEU CA C 13 57.7 0.2 . 1 . . . . . . . . 6449 1 47 . 1 1 14 14 LEU CB C 13 38.8 0.2 . 1 . . . . . . . . 6449 1 48 . 1 1 15 15 GLU H H 1 7.71 0.01 . 1 . . . . . . . . 6449 1 49 . 1 1 15 15 GLU N N 15 117.0 0.1 . 1 . . . . . . . . 6449 1 50 . 1 1 15 15 GLU C C 13 178.9 0.1 . 1 . . . . . . . . 6449 1 51 . 1 1 15 15 GLU CA C 13 59.2 0.2 . 1 . . . . . . . . 6449 1 52 . 1 1 16 16 ALA H H 1 7.51 0.01 . 1 . . . . . . . . 6449 1 53 . 1 1 16 16 ALA N N 15 122.9 0.1 . 1 . . . . . . . . 6449 1 54 . 1 1 16 16 ALA C C 13 179.0 0.1 . 1 . . . . . . . . 6449 1 55 . 1 1 16 16 ALA CA C 13 55.3 0.2 . 1 . . . . . . . . 6449 1 56 . 1 1 16 16 ALA CB C 13 17.6 0.2 . 1 . . . . . . . . 6449 1 57 . 1 1 17 17 GLU H H 1 7.53 0.01 . 1 . . . . . . . . 6449 1 58 . 1 1 17 17 GLU N N 15 115.1 0.1 . 1 . . . . . . . . 6449 1 59 . 1 1 17 17 GLU C C 13 180.7 0.1 . 1 . . . . . . . . 6449 1 60 . 1 1 17 17 GLU CA C 13 58.4 0.2 . 1 . . . . . . . . 6449 1 61 . 1 1 18 18 LEU H H 1 8.59 0.01 . 1 . . . . . . . . 6449 1 62 . 1 1 18 18 LEU N N 15 118.4 0.1 . 1 . . . . . . . . 6449 1 63 . 1 1 18 18 LEU C C 13 180.0 0.1 . 1 . . . . . . . . 6449 1 64 . 1 1 18 18 LEU CA C 13 56.8 0.2 . 1 . . . . . . . . 6449 1 65 . 1 1 18 18 LEU CB C 13 40.5 0.2 . 1 . . . . . . . . 6449 1 66 . 1 1 19 19 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 6449 1 67 . 1 1 19 19 ALA N N 15 121.0 0.1 . 1 . . . . . . . . 6449 1 68 . 1 1 19 19 ALA C C 13 179.5 0.1 . 1 . . . . . . . . 6449 1 69 . 1 1 19 19 ALA CA C 13 54.0 0.2 . 1 . . . . . . . . 6449 1 70 . 1 1 20 20 VAL H H 1 6.93 0.01 . 1 . . . . . . . . 6449 1 71 . 1 1 20 20 VAL N N 15 106.2 0.1 . 1 . . . . . . . . 6449 1 72 . 1 1 20 20 VAL C C 13 176.1 0.1 . 1 . . . . . . . . 6449 1 73 . 1 1 20 20 VAL CA C 13 60.0 0.2 . 1 . . . . . . . . 6449 1 74 . 1 1 21 21 GLU H H 1 7.14 0.01 . 1 . . . . . . . . 6449 1 75 . 1 1 21 21 GLU N N 15 125.7 0.1 . 1 . . . . . . . . 6449 1 76 . 1 1 21 21 GLU C C 13 174.4 0.1 . 1 . . . . . . . . 6449 1 77 . 1 1 21 21 GLU CA C 13 54.4 0.2 . 1 . . . . . . . . 6449 1 78 . 1 1 21 21 GLU CB C 13 29.3 0.2 . 1 . . . . . . . . 6449 1 79 . 1 1 22 22 PRO C C 13 177.0 0.1 . 1 . . . . . . . . 6449 1 80 . 1 1 22 22 PRO CA C 13 62.7 0.2 . 1 . . . . . . . . 6449 1 81 . 1 1 23 23 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 6449 1 82 . 1 1 23 23 LYS N N 15 122.6 0.1 . 1 . . . . . . . . 6449 1 83 . 1 1 23 23 LYS C C 13 176.7 0.1 . 1 . . . . . . . . 6449 1 84 . 1 1 23 23 LYS CA C 13 56.0 0.2 . 1 . . . . . . . . 6449 1 85 . 1 1 23 23 LYS CB C 13 31.5 0.2 . 1 . . . . . . . . 6449 1 86 . 1 1 24 24 THR H H 1 8.03 0.01 . 1 . . . . . . . . 6449 1 87 . 1 1 24 24 THR N N 15 117.3 0.1 . 1 . . . . . . . . 6449 1 88 . 1 1 24 24 THR C C 13 174.4 0.1 . 1 . . . . . . . . 6449 1 89 . 1 1 24 24 THR CA C 13 61.5 0.2 . 1 . . . . . . . . 6449 1 90 . 1 1 25 25 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 6449 1 91 . 1 1 25 25 GLU N N 15 124.3 0.1 . 1 . . . . . . . . 6449 1 92 . 1 1 25 25 GLU C C 13 176.3 0.1 . 1 . . . . . . . . 6449 1 93 . 1 1 25 25 GLU CA C 13 56.3 0.2 . 1 . . . . . . . . 6449 1 94 . 1 1 26 26 THR H H 1 7.95 0.01 . 1 . . . . . . . . 6449 1 95 . 1 1 26 26 THR N N 15 115.7 0.1 . 1 . . . . . . . . 6449 1 96 . 1 1 26 26 THR C C 13 174.2 0.1 . 1 . . . . . . . . 6449 1 97 . 1 1 26 26 THR CA C 13 61.7 0.2 . 1 . . . . . . . . 6449 1 98 . 1 1 26 26 THR CB C 13 69.3 0.2 . 1 . . . . . . . . 6449 1 99 . 1 1 27 27 TYR H H 1 8.12 0.01 . 1 . . . . . . . . 6449 1 100 . 1 1 27 27 TYR N N 15 123.8 0.1 . 1 . . . . . . . . 6449 1 101 . 1 1 27 27 TYR C C 13 175.5 0.1 . 1 . . . . . . . . 6449 1 102 . 1 1 27 27 TYR CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 103 . 1 1 27 27 TYR CB C 13 38.4 0.2 . 1 . . . . . . . . 6449 1 104 . 1 1 28 28 VAL H H 1 7.94 0.01 . 1 . . . . . . . . 6449 1 105 . 1 1 28 28 VAL N N 15 122.9 0.1 . 1 . . . . . . . . 6449 1 106 . 1 1 28 28 VAL C C 13 175.8 0.1 . 1 . . . . . . . . 6449 1 107 . 1 1 28 28 VAL CA C 13 61.4 0.2 . 1 . . . . . . . . 6449 1 108 . 1 1 28 28 VAL CB C 13 32.6 0.2 . 1 . . . . . . . . 6449 1 109 . 1 1 29 29 GLU H H 1 8.36 0.01 . 1 . . . . . . . . 6449 1 110 . 1 1 29 29 GLU N N 15 125.2 0.1 . 1 . . . . . . . . 6449 1 111 . 1 1 29 29 GLU C C 13 176.7 0.1 . 1 . . . . . . . . 6449 1 112 . 1 1 29 29 GLU CA C 13 56.5 0.2 . 1 . . . . . . . . 6449 1 113 . 1 1 29 29 GLU CB C 13 29.4 0.2 . 1 . . . . . . . . 6449 1 114 . 1 1 30 30 ALA H H 1 8.27 0.01 . 1 . . . . . . . . 6449 1 115 . 1 1 30 30 ALA N N 15 125.5 0.1 . 1 . . . . . . . . 6449 1 116 . 1 1 30 30 ALA C C 13 177.5 0.1 . 1 . . . . . . . . 6449 1 117 . 1 1 30 30 ALA CA C 13 52.4 0.2 . 1 . . . . . . . . 6449 1 118 . 1 1 30 30 ALA CB C 13 18.6 0.2 . 1 . . . . . . . . 6449 1 119 . 1 1 31 31 ASN H H 1 8.33 0.01 . 1 . . . . . . . . 6449 1 120 . 1 1 31 31 ASN N N 15 118.0 0.1 . 1 . . . . . . . . 6449 1 121 . 1 1 31 31 ASN C C 13 175.5 0.1 . 1 . . . . . . . . 6449 1 122 . 1 1 31 31 ASN CA C 13 52.6 0.2 . 1 . . . . . . . . 6449 1 123 . 1 1 31 31 ASN CB C 13 38.5 0.2 . 1 . . . . . . . . 6449 1 124 . 1 1 32 32 MET H H 1 8.22 0.01 . 1 . . . . . . . . 6449 1 125 . 1 1 32 32 MET N N 15 120.8 0.1 . 1 . . . . . . . . 6449 1 126 . 1 1 32 32 MET C C 13 176.7 0.1 . 1 . . . . . . . . 6449 1 127 . 1 1 32 32 MET CA C 13 55.3 0.2 . 1 . . . . . . . . 6449 1 128 . 1 1 32 32 MET CB C 13 31.4 0.2 . 1 . . . . . . . . 6449 1 129 . 1 1 33 33 GLY H H 1 8.25 0.01 . 1 . . . . . . . . 6449 1 130 . 1 1 33 33 GLY N N 15 109.6 0.1 . 1 . . . . . . . . 6449 1 131 . 1 1 33 33 GLY C C 13 173.9 0.1 . 1 . . . . . . . . 6449 1 132 . 1 1 33 33 GLY CA C 13 45.0 0.2 . 1 . . . . . . . . 6449 1 133 . 1 1 34 34 LEU H H 1 7.91 0.01 . 1 . . . . . . . . 6449 1 134 . 1 1 34 34 LEU N N 15 121.5 0.1 . 1 . . . . . . . . 6449 1 135 . 1 1 34 34 LEU C C 13 176.9 0.1 . 1 . . . . . . . . 6449 1 136 . 1 1 34 34 LEU CA C 13 54.7 0.2 . 1 . . . . . . . . 6449 1 137 . 1 1 34 34 LEU CB C 13 41.5 0.2 . 1 . . . . . . . . 6449 1 138 . 1 1 35 35 ASN H H 1 8.38 0.01 . 1 . . . . . . . . 6449 1 139 . 1 1 35 35 ASN N N 15 120.5 0.1 . 1 . . . . . . . . 6449 1 140 . 1 1 35 35 ASN C C 13 173.4 0.1 . 1 . . . . . . . . 6449 1 141 . 1 1 35 35 ASN CA C 13 51.1 0.2 . 1 . . . . . . . . 6449 1 142 . 1 1 35 35 ASN CB C 13 38.3 0.2 . 1 . . . . . . . . 6449 1 143 . 1 1 36 36 PRO C C 13 177.1 0.1 . 1 . . . . . . . . 6449 1 144 . 1 1 36 36 PRO CA C 13 63.2 0.2 . 1 . . . . . . . . 6449 1 145 . 1 1 37 37 SER H H 1 8.26 0.01 . 1 . . . . . . . . 6449 1 146 . 1 1 37 37 SER N N 15 115.7 0.1 . 1 . . . . . . . . 6449 1 147 . 1 1 37 37 SER C C 13 174.3 0.1 . 1 . . . . . . . . 6449 1 148 . 1 1 37 37 SER CA C 13 58.4 0.2 . 1 . . . . . . . . 6449 1 149 . 1 1 38 38 SER H H 1 8.07 0.01 . 1 . . . . . . . . 6449 1 150 . 1 1 38 38 SER N N 15 118.7 0.1 . 1 . . . . . . . . 6449 1 151 . 1 1 38 38 SER CA C 13 55.6 0.2 . 1 . . . . . . . . 6449 1 152 . 1 1 38 38 SER CB C 13 63.1 0.2 . 1 . . . . . . . . 6449 1 153 . 1 1 40 40 ASN C C 13 174.6 0.1 . 1 . . . . . . . . 6449 1 154 . 1 1 40 40 ASN CA C 13 52.9 0.2 . 1 . . . . . . . . 6449 1 155 . 1 1 40 40 ASN CB C 13 38.6 0.2 . 1 . . . . . . . . 6449 1 156 . 1 1 41 41 ASP H H 1 8.01 0.01 . 1 . . . . . . . . 6449 1 157 . 1 1 41 41 ASP N N 15 122.8 0.1 . 1 . . . . . . . . 6449 1 158 . 1 1 41 41 ASP C C 13 174.4 0.1 . 1 . . . . . . . . 6449 1 159 . 1 1 41 41 ASP CA C 13 52.5 0.2 . 1 . . . . . . . . 6449 1 160 . 1 1 41 41 ASP CB C 13 40.5 0.2 . 1 . . . . . . . . 6449 1 161 . 1 1 57 57 LEU C C 13 178.2 0.1 . 1 . . . . . . . . 6449 1 162 . 1 1 57 57 LEU CA C 13 57.9 0.2 . 1 . . . . . . . . 6449 1 163 . 1 1 57 57 LEU CB C 13 41.2 0.2 . 1 . . . . . . . . 6449 1 164 . 1 1 58 58 VAL H H 1 7.80 0.01 . 1 . . . . . . . . 6449 1 165 . 1 1 58 58 VAL N N 15 119.7 0.1 . 1 . . . . . . . . 6449 1 166 . 1 1 58 58 VAL C C 13 177.0 0.1 . 1 . . . . . . . . 6449 1 167 . 1 1 58 58 VAL CA C 13 66.4 0.2 . 1 . . . . . . . . 6449 1 168 . 1 1 58 58 VAL CB C 13 30.3 0.2 . 1 . . . . . . . . 6449 1 169 . 1 1 59 59 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 6449 1 170 . 1 1 59 59 GLU N N 15 117.9 0.1 . 1 . . . . . . . . 6449 1 171 . 1 1 59 59 GLU C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 172 . 1 1 59 59 GLU CA C 13 58.5 0.2 . 1 . . . . . . . . 6449 1 173 . 1 1 60 60 TRP H H 1 7.92 0.01 . 1 . . . . . . . . 6449 1 174 . 1 1 60 60 TRP N N 15 120.3 0.1 . 1 . . . . . . . . 6449 1 175 . 1 1 60 60 TRP C C 13 176.4 0.1 . 1 . . . . . . . . 6449 1 176 . 1 1 60 60 TRP CA C 13 61.2 0.2 . 1 . . . . . . . . 6449 1 177 . 1 1 61 61 ALA H H 1 8.19 0.01 . 1 . . . . . . . . 6449 1 178 . 1 1 61 61 ALA N N 15 121.9 0.1 . 1 . . . . . . . . 6449 1 179 . 1 1 61 61 ALA C C 13 179.1 0.1 . 1 . . . . . . . . 6449 1 180 . 1 1 61 61 ALA CA C 13 54.3 0.2 . 1 . . . . . . . . 6449 1 181 . 1 1 62 62 LYS H H 1 7.74 0.01 . 1 . . . . . . . . 6449 1 182 . 1 1 62 62 LYS N N 15 111.7 0.1 . 1 . . . . . . . . 6449 1 183 . 1 1 62 62 LYS C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 184 . 1 1 62 62 LYS CA C 13 58.8 0.2 . 1 . . . . . . . . 6449 1 185 . 1 1 62 62 LYS CB C 13 31.7 0.2 . 1 . . . . . . . . 6449 1 186 . 1 1 63 63 ARG H H 1 7.23 0.01 . 1 . . . . . . . . 6449 1 187 . 1 1 63 63 ARG N N 15 118.3 0.1 . 1 . . . . . . . . 6449 1 188 . 1 1 63 63 ARG C C 13 176.2 0.1 . 1 . . . . . . . . 6449 1 189 . 1 1 63 63 ARG CA C 13 55.6 0.2 . 1 . . . . . . . . 6449 1 190 . 1 1 63 63 ARG CB C 13 29.7 0.2 . 1 . . . . . . . . 6449 1 191 . 1 1 64 64 ILE H H 1 7.38 0.01 . 1 . . . . . . . . 6449 1 192 . 1 1 64 64 ILE N N 15 126.9 0.1 . 1 . . . . . . . . 6449 1 193 . 1 1 64 64 ILE C C 13 175.0 0.1 . 1 . . . . . . . . 6449 1 194 . 1 1 64 64 ILE CA C 13 55.0 0.2 . 1 . . . . . . . . 6449 1 195 . 1 1 64 64 ILE CB C 13 34.0 0.2 . 1 . . . . . . . . 6449 1 196 . 1 1 65 65 PRO C C 13 174.7 0.1 . 1 . . . . . . . . 6449 1 197 . 1 1 65 65 PRO CA C 13 64.3 0.2 . 1 . . . . . . . . 6449 1 198 . 1 1 65 65 PRO CB C 13 30.8 0.2 . 1 . . . . . . . . 6449 1 199 . 1 1 66 66 HIS H H 1 7.96 0.01 . 1 . . . . . . . . 6449 1 200 . 1 1 66 66 HIS N N 15 111.3 0.1 . 1 . . . . . . . . 6449 1 201 . 1 1 66 66 HIS C C 13 176.2 0.1 . 1 . . . . . . . . 6449 1 202 . 1 1 66 66 HIS CA C 13 58.4 0.2 . 1 . . . . . . . . 6449 1 203 . 1 1 66 66 HIS CB C 13 27.4 0.2 . 1 . . . . . . . . 6449 1 204 . 1 1 67 67 PHE H H 1 8.03 0.01 . 1 . . . . . . . . 6449 1 205 . 1 1 67 67 PHE N N 15 125.1 0.1 . 1 . . . . . . . . 6449 1 206 . 1 1 67 67 PHE C C 13 177.0 0.1 . 1 . . . . . . . . 6449 1 207 . 1 1 67 67 PHE CA C 13 62.9 0.2 . 1 . . . . . . . . 6449 1 208 . 1 1 67 67 PHE CB C 13 38.4 0.2 . 1 . . . . . . . . 6449 1 209 . 1 1 68 68 SER H H 1 9.01 0.01 . 1 . . . . . . . . 6449 1 210 . 1 1 68 68 SER N N 15 110.7 0.1 . 1 . . . . . . . . 6449 1 211 . 1 1 68 68 SER C C 13 174.2 0.1 . 1 . . . . . . . . 6449 1 212 . 1 1 68 68 SER CA C 13 60.0 0.2 . 1 . . . . . . . . 6449 1 213 . 1 1 69 69 GLU H H 1 7.10 0.01 . 1 . . . . . . . . 6449 1 214 . 1 1 69 69 GLU N N 15 118.2 0.1 . 1 . . . . . . . . 6449 1 215 . 1 1 69 69 GLU C C 13 178.1 0.1 . 1 . . . . . . . . 6449 1 216 . 1 1 69 69 GLU CA C 13 55.8 0.2 . 1 . . . . . . . . 6449 1 217 . 1 1 70 70 LEU H H 1 7.20 0.01 . 1 . . . . . . . . 6449 1 218 . 1 1 70 70 LEU N N 15 122.0 0.1 . 1 . . . . . . . . 6449 1 219 . 1 1 70 70 LEU C C 13 174.7 0.1 . 1 . . . . . . . . 6449 1 220 . 1 1 70 70 LEU CA C 13 53.2 0.2 . 1 . . . . . . . . 6449 1 221 . 1 1 70 70 LEU CB C 13 39.8 0.2 . 1 . . . . . . . . 6449 1 222 . 1 1 71 71 PRO C C 13 178.1 0.1 . 1 . . . . . . . . 6449 1 223 . 1 1 71 71 PRO CA C 13 62.9 0.2 . 1 . . . . . . . . 6449 1 224 . 1 1 72 72 LEU H H 1 8.73 0.01 . 1 . . . . . . . . 6449 1 225 . 1 1 72 72 LEU N N 15 128.7 0.1 . 1 . . . . . . . . 6449 1 226 . 1 1 72 72 LEU C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 227 . 1 1 72 72 LEU CA C 13 58.2 0.2 . 1 . . . . . . . . 6449 1 228 . 1 1 72 72 LEU CB C 13 41.0 0.2 . 1 . . . . . . . . 6449 1 229 . 1 1 73 73 ASP H H 1 8.59 0.01 . 1 . . . . . . . . 6449 1 230 . 1 1 73 73 ASP N N 15 114.4 0.1 . 1 . . . . . . . . 6449 1 231 . 1 1 73 73 ASP C C 13 179.1 0.1 . 1 . . . . . . . . 6449 1 232 . 1 1 73 73 ASP CA C 13 57.0 0.2 . 1 . . . . . . . . 6449 1 233 . 1 1 73 73 ASP CB C 13 40.1 0.2 . 1 . . . . . . . . 6449 1 234 . 1 1 74 74 ASP H H 1 7.01 0.01 . 1 . . . . . . . . 6449 1 235 . 1 1 74 74 ASP N N 15 118.4 0.1 . 1 . . . . . . . . 6449 1 236 . 1 1 74 74 ASP C C 13 177.5 0.1 . 1 . . . . . . . . 6449 1 237 . 1 1 74 74 ASP CA C 13 56.6 0.2 . 1 . . . . . . . . 6449 1 238 . 1 1 74 74 ASP CB C 13 39.7 0.2 . 1 . . . . . . . . 6449 1 239 . 1 1 75 75 GLN H H 1 7.75 0.01 . 1 . . . . . . . . 6449 1 240 . 1 1 75 75 GLN N N 15 120.9 0.1 . 1 . . . . . . . . 6449 1 241 . 1 1 75 75 GLN C C 13 178.8 0.1 . 1 . . . . . . . . 6449 1 242 . 1 1 75 75 GLN CA C 13 59.5 0.2 . 1 . . . . . . . . 6449 1 243 . 1 1 75 75 GLN CB C 13 28.9 0.2 . 1 . . . . . . . . 6449 1 244 . 1 1 76 76 VAL H H 1 7.74 0.01 . 1 . . . . . . . . 6449 1 245 . 1 1 76 76 VAL N N 15 116.5 0.1 . 1 . . . . . . . . 6449 1 246 . 1 1 76 76 VAL C C 13 177.6 0.1 . 1 . . . . . . . . 6449 1 247 . 1 1 76 76 VAL CA C 13 66.6 0.2 . 1 . . . . . . . . 6449 1 248 . 1 1 77 77 ILE H H 1 7.52 0.01 . 1 . . . . . . . . 6449 1 249 . 1 1 77 77 ILE N N 15 120.6 0.1 . 1 . . . . . . . . 6449 1 250 . 1 1 77 77 ILE C C 13 178.9 0.1 . 1 . . . . . . . . 6449 1 251 . 1 1 77 77 ILE CA C 13 65.3 0.2 . 1 . . . . . . . . 6449 1 252 . 1 1 77 77 ILE CB C 13 37.4 0.2 . 1 . . . . . . . . 6449 1 253 . 1 1 78 78 LEU H H 1 8.52 0.01 . 1 . . . . . . . . 6449 1 254 . 1 1 78 78 LEU N N 15 118.7 0.1 . 1 . . . . . . . . 6449 1 255 . 1 1 78 78 LEU C C 13 181.8 0.1 . 1 . . . . . . . . 6449 1 256 . 1 1 78 78 LEU CA C 13 57.7 0.2 . 1 . . . . . . . . 6449 1 257 . 1 1 78 78 LEU CB C 13 39.6 0.2 . 1 . . . . . . . . 6449 1 258 . 1 1 79 79 LEU H H 1 8.03 0.01 . 1 . . . . . . . . 6449 1 259 . 1 1 79 79 LEU N N 15 120.5 0.1 . 1 . . . . . . . . 6449 1 260 . 1 1 79 79 LEU C C 13 178.5 0.1 . 1 . . . . . . . . 6449 1 261 . 1 1 79 79 LEU CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 262 . 1 1 80 80 ARG H H 1 9.11 0.01 . 1 . . . . . . . . 6449 1 263 . 1 1 80 80 ARG N N 15 120.8 0.1 . 1 . . . . . . . . 6449 1 264 . 1 1 80 80 ARG C C 13 178.3 0.1 . 1 . . . . . . . . 6449 1 265 . 1 1 80 80 ARG CA C 13 59.1 0.2 . 1 . . . . . . . . 6449 1 266 . 1 1 81 81 ALA H H 1 8.49 0.01 . 1 . . . . . . . . 6449 1 267 . 1 1 81 81 ALA N N 15 119.1 0.1 . 1 . . . . . . . . 6449 1 268 . 1 1 81 81 ALA CA C 13 53.5 0.2 . 1 . . . . . . . . 6449 1 269 . 1 1 85 85 GLU C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 270 . 1 1 85 85 GLU CA C 13 60.1 0.2 . 1 . . . . . . . . 6449 1 271 . 1 1 86 86 LEU H H 1 8.45 0.01 . 1 . . . . . . . . 6449 1 272 . 1 1 86 86 LEU N N 15 117.9 0.1 . 1 . . . . . . . . 6449 1 273 . 1 1 86 86 LEU CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 274 . 1 1 89 89 ALA C C 13 177.8 0.1 . 1 . . . . . . . . 6449 1 275 . 1 1 89 89 ALA CA C 13 55.5 0.2 . 1 . . . . . . . . 6449 1 276 . 1 1 90 90 SER H H 1 6.77 0.01 . 1 . . . . . . . . 6449 1 277 . 1 1 90 90 SER N N 15 109.8 0.1 . 1 . . . . . . . . 6449 1 278 . 1 1 90 90 SER CA C 13 61.5 0.2 . 1 . . . . . . . . 6449 1 279 . 1 1 92 92 SER C C 13 174.2 0.1 . 1 . . . . . . . . 6449 1 280 . 1 1 92 92 SER CA C 13 63.2 0.2 . 1 . . . . . . . . 6449 1 281 . 1 1 93 93 HIS H H 1 7.42 0.01 . 1 . . . . . . . . 6449 1 282 . 1 1 93 93 HIS N N 15 121.4 0.1 . 1 . . . . . . . . 6449 1 283 . 1 1 93 93 HIS C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 284 . 1 1 93 93 HIS CA C 13 61.5 0.2 . 1 . . . . . . . . 6449 1 285 . 1 1 94 94 ARG H H 1 7.66 0.01 . 1 . . . . . . . . 6449 1 286 . 1 1 94 94 ARG N N 15 119.7 0.1 . 1 . . . . . . . . 6449 1 287 . 1 1 94 94 ARG C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 288 . 1 1 94 94 ARG CA C 13 57.6 0.2 . 1 . . . . . . . . 6449 1 289 . 1 1 95 95 SER H H 1 7.31 0.01 . 1 . . . . . . . . 6449 1 290 . 1 1 95 95 SER N N 15 111.2 0.1 . 1 . . . . . . . . 6449 1 291 . 1 1 95 95 SER C C 13 173.8 0.1 . 1 . . . . . . . . 6449 1 292 . 1 1 95 95 SER CA C 13 60.0 0.2 . 1 . . . . . . . . 6449 1 293 . 1 1 96 96 ILE H H 1 7.23 0.01 . 1 . . . . . . . . 6449 1 294 . 1 1 96 96 ILE N N 15 118.4 0.1 . 1 . . . . . . . . 6449 1 295 . 1 1 96 96 ILE CA C 13 64.2 0.2 . 1 . . . . . . . . 6449 1 296 . 1 1 106 106 THR C C 13 175.4 0.1 . 1 . . . . . . . . 6449 1 297 . 1 1 107 107 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 6449 1 298 . 1 1 107 107 GLY N N 15 110.4 0.1 . 1 . . . . . . . . 6449 1 299 . 1 1 107 107 GLY CA C 13 44.6 0.2 . 1 . . . . . . . . 6449 1 300 . 1 1 124 124 PHE C C 13 176.3 0.1 . 1 . . . . . . . . 6449 1 301 . 1 1 124 124 PHE CA C 13 61.7 0.2 . 1 . . . . . . . . 6449 1 302 . 1 1 125 125 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 6449 1 303 . 1 1 125 125 ASP N N 15 118.2 0.1 . 1 . . . . . . . . 6449 1 304 . 1 1 125 125 ASP C C 13 179.5 0.1 . 1 . . . . . . . . 6449 1 305 . 1 1 125 125 ASP CA C 13 57.4 0.2 . 1 . . . . . . . . 6449 1 306 . 1 1 126 126 ARG H H 1 7.61 0.01 . 1 . . . . . . . . 6449 1 307 . 1 1 126 126 ARG N N 15 120.0 0.1 . 1 . . . . . . . . 6449 1 308 . 1 1 126 126 ARG C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 309 . 1 1 126 126 ARG CA C 13 59.8 0.2 . 1 . . . . . . . . 6449 1 310 . 1 1 127 127 VAL H H 1 8.55 0.01 . 1 . . . . . . . . 6449 1 311 . 1 1 127 127 VAL N N 15 121.0 0.1 . 1 . . . . . . . . 6449 1 312 . 1 1 127 127 VAL C C 13 178.9 0.1 . 1 . . . . . . . . 6449 1 313 . 1 1 127 127 VAL CA C 13 66.6 0.2 . 1 . . . . . . . . 6449 1 314 . 1 1 128 128 LEU H H 1 8.33 0.01 . 1 . . . . . . . . 6449 1 315 . 1 1 128 128 LEU N N 15 118.6 0.1 . 1 . . . . . . . . 6449 1 316 . 1 1 128 128 LEU C C 13 179.5 0.1 . 1 . . . . . . . . 6449 1 317 . 1 1 128 128 LEU CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 318 . 1 1 129 129 THR H H 1 8.17 0.01 . 1 . . . . . . . . 6449 1 319 . 1 1 129 129 THR N N 15 113.5 0.1 . 1 . . . . . . . . 6449 1 320 . 1 1 129 129 THR C C 13 176.0 0.1 . 1 . . . . . . . . 6449 1 321 . 1 1 129 129 THR CA C 13 65.3 0.2 . 1 . . . . . . . . 6449 1 322 . 1 1 129 129 THR CB C 13 72.0 0.2 . 1 . . . . . . . . 6449 1 323 . 1 1 130 130 GLU H H 1 8.88 0.01 . 1 . . . . . . . . 6449 1 324 . 1 1 130 130 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 6449 1 325 . 1 1 130 130 GLU C C 13 176.2 0.1 . 1 . . . . . . . . 6449 1 326 . 1 1 130 130 GLU CA C 13 57.2 0.2 . 1 . . . . . . . . 6449 1 327 . 1 1 131 131 LEU H H 1 6.83 0.01 . 1 . . . . . . . . 6449 1 328 . 1 1 131 131 LEU N N 15 114.1 0.1 . 1 . . . . . . . . 6449 1 329 . 1 1 131 131 LEU C C 13 176.3 0.1 . 1 . . . . . . . . 6449 1 330 . 1 1 131 131 LEU CA C 13 55.6 0.2 . 1 . . . . . . . . 6449 1 331 . 1 1 132 132 VAL H H 1 8.68 0.01 . 1 . . . . . . . . 6449 1 332 . 1 1 132 132 VAL N N 15 120.7 0.1 . 1 . . . . . . . . 6449 1 333 . 1 1 132 132 VAL C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 334 . 1 1 132 132 VAL CA C 13 67.3 0.2 . 1 . . . . . . . . 6449 1 335 . 1 1 133 133 SER H H 1 8.46 0.01 . 1 . . . . . . . . 6449 1 336 . 1 1 133 133 SER N N 15 111.3 0.1 . 1 . . . . . . . . 6449 1 337 . 1 1 133 133 SER C C 13 176.0 0.1 . 1 . . . . . . . . 6449 1 338 . 1 1 133 133 SER CA C 13 61.3 0.2 . 1 . . . . . . . . 6449 1 339 . 1 1 133 133 SER CB C 13 62.4 0.2 . 1 . . . . . . . . 6449 1 340 . 1 1 134 134 LYS H H 1 6.07 0.01 . 1 . . . . . . . . 6449 1 341 . 1 1 134 134 LYS N N 15 117.9 0.1 . 1 . . . . . . . . 6449 1 342 . 1 1 134 134 LYS C C 13 179.5 0.1 . 1 . . . . . . . . 6449 1 343 . 1 1 134 134 LYS CA C 13 57.1 0.2 . 1 . . . . . . . . 6449 1 344 . 1 1 135 135 MET H H 1 8.55 0.01 . 1 . . . . . . . . 6449 1 345 . 1 1 135 135 MET N N 15 119.6 0.1 . 1 . . . . . . . . 6449 1 346 . 1 1 135 135 MET C C 13 177.7 0.1 . 1 . . . . . . . . 6449 1 347 . 1 1 135 135 MET CA C 13 60.0 0.2 . 1 . . . . . . . . 6449 1 348 . 1 1 136 136 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 6449 1 349 . 1 1 136 136 ARG N N 15 119.8 0.1 . 1 . . . . . . . . 6449 1 350 . 1 1 136 136 ARG C C 13 180.1 0.1 . 1 . . . . . . . . 6449 1 351 . 1 1 136 136 ARG CA C 13 58.9 0.2 . 1 . . . . . . . . 6449 1 352 . 1 1 136 136 ARG CB C 13 30.0 0.2 . 1 . . . . . . . . 6449 1 353 . 1 1 137 137 ASP H H 1 8.44 0.01 . 1 . . . . . . . . 6449 1 354 . 1 1 137 137 ASP N N 15 121.5 0.1 . 1 . . . . . . . . 6449 1 355 . 1 1 137 137 ASP C C 13 177.9 0.1 . 1 . . . . . . . . 6449 1 356 . 1 1 137 137 ASP CA C 13 57.1 0.2 . 1 . . . . . . . . 6449 1 357 . 1 1 137 137 ASP CB C 13 40.5 0.2 . 1 . . . . . . . . 6449 1 358 . 1 1 138 138 MET H H 1 7.46 0.01 . 1 . . . . . . . . 6449 1 359 . 1 1 138 138 MET N N 15 113.7 0.1 . 1 . . . . . . . . 6449 1 360 . 1 1 138 138 MET C C 13 175.0 0.1 . 1 . . . . . . . . 6449 1 361 . 1 1 138 138 MET CA C 13 54.9 0.2 . 1 . . . . . . . . 6449 1 362 . 1 1 139 139 GLN H H 1 7.85 0.01 . 1 . . . . . . . . 6449 1 363 . 1 1 139 139 GLN N N 15 120.1 0.1 . 1 . . . . . . . . 6449 1 364 . 1 1 139 139 GLN C C 13 176.0 0.1 . 1 . . . . . . . . 6449 1 365 . 1 1 139 139 GLN CA C 13 55.9 0.2 . 1 . . . . . . . . 6449 1 366 . 1 1 139 139 GLN CB C 13 25.1 0.2 . 1 . . . . . . . . 6449 1 367 . 1 1 140 140 MET H H 1 7.93 0.01 . 1 . . . . . . . . 6449 1 368 . 1 1 140 140 MET N N 15 119.8 0.1 . 1 . . . . . . . . 6449 1 369 . 1 1 140 140 MET C C 13 177.1 0.1 . 1 . . . . . . . . 6449 1 370 . 1 1 140 140 MET CA C 13 56.3 0.2 . 1 . . . . . . . . 6449 1 371 . 1 1 140 140 MET CB C 13 34.1 0.2 . 1 . . . . . . . . 6449 1 372 . 1 1 141 141 ASP H H 1 10.48 0.01 . 1 . . . . . . . . 6449 1 373 . 1 1 141 141 ASP N N 15 136.8 0.1 . 1 . . . . . . . . 6449 1 374 . 1 1 141 141 ASP C C 13 176.2 0.1 . 1 . . . . . . . . 6449 1 375 . 1 1 141 141 ASP CA C 13 52.5 0.2 . 1 . . . . . . . . 6449 1 376 . 1 1 141 141 ASP CB C 13 41.5 0.2 . 1 . . . . . . . . 6449 1 377 . 1 1 142 142 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 6449 1 378 . 1 1 142 142 LYS N N 15 116.1 0.1 . 1 . . . . . . . . 6449 1 379 . 1 1 142 142 LYS C C 13 178.8 0.1 . 1 . . . . . . . . 6449 1 380 . 1 1 142 142 LYS CA C 13 58.9 0.2 . 1 . . . . . . . . 6449 1 381 . 1 1 143 143 THR H H 1 8.08 0.01 . 1 . . . . . . . . 6449 1 382 . 1 1 143 143 THR N N 15 120.0 0.1 . 1 . . . . . . . . 6449 1 383 . 1 1 143 143 THR C C 13 176.6 0.1 . 1 . . . . . . . . 6449 1 384 . 1 1 143 143 THR CA C 13 67.4 0.2 . 1 . . . . . . . . 6449 1 385 . 1 1 143 143 THR CB C 13 69.4 0.2 . 1 . . . . . . . . 6449 1 386 . 1 1 144 144 GLU H H 1 8.81 0.01 . 1 . . . . . . . . 6449 1 387 . 1 1 144 144 GLU N N 15 124.6 0.1 . 1 . . . . . . . . 6449 1 388 . 1 1 144 144 GLU C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 389 . 1 1 144 144 GLU CA C 13 59.6 0.2 . 1 . . . . . . . . 6449 1 390 . 1 1 145 145 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 6449 1 391 . 1 1 145 145 LEU N N 15 118.7 0.1 . 1 . . . . . . . . 6449 1 392 . 1 1 145 145 LEU C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 393 . 1 1 145 145 LEU CA C 13 57.2 0.2 . 1 . . . . . . . . 6449 1 394 . 1 1 145 145 LEU CB C 13 39.9 0.2 . 1 . . . . . . . . 6449 1 395 . 1 1 146 146 GLY H H 1 8.18 0.01 . 1 . . . . . . . . 6449 1 396 . 1 1 146 146 GLY N N 15 107.0 0.1 . 1 . . . . . . . . 6449 1 397 . 1 1 146 146 GLY C C 13 176.4 0.1 . 1 . . . . . . . . 6449 1 398 . 1 1 146 146 GLY CA C 13 47.4 0.2 . 1 . . . . . . . . 6449 1 399 . 1 1 147 147 CYS H H 1 8.38 0.01 . 1 . . . . . . . . 6449 1 400 . 1 1 147 147 CYS N N 15 118.9 0.1 . 1 . . . . . . . . 6449 1 401 . 1 1 147 147 CYS C C 13 176.8 0.1 . 1 . . . . . . . . 6449 1 402 . 1 1 147 147 CYS CA C 13 63.9 0.2 . 1 . . . . . . . . 6449 1 403 . 1 1 147 147 CYS CB C 13 25.4 0.2 . 1 . . . . . . . . 6449 1 404 . 1 1 148 148 LEU H H 1 8.53 0.01 . 1 . . . . . . . . 6449 1 405 . 1 1 148 148 LEU N N 15 121.3 0.1 . 1 . . . . . . . . 6449 1 406 . 1 1 148 148 LEU C C 13 179.0 0.1 . 1 . . . . . . . . 6449 1 407 . 1 1 148 148 LEU CA C 13 58.5 0.2 . 1 . . . . . . . . 6449 1 408 . 1 1 149 149 ARG H H 1 8.61 0.01 . 1 . . . . . . . . 6449 1 409 . 1 1 149 149 ARG N N 15 116.8 0.1 . 1 . . . . . . . . 6449 1 410 . 1 1 149 149 ARG C C 13 177.6 0.1 . 1 . . . . . . . . 6449 1 411 . 1 1 149 149 ARG CA C 13 60.8 0.2 . 1 . . . . . . . . 6449 1 412 . 1 1 149 149 ARG CB C 13 30.0 0.2 . 1 . . . . . . . . 6449 1 413 . 1 1 150 150 ALA H H 1 8.79 0.01 . 1 . . . . . . . . 6449 1 414 . 1 1 150 150 ALA N N 15 123.4 0.1 . 1 . . . . . . . . 6449 1 415 . 1 1 150 150 ALA C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 416 . 1 1 150 150 ALA CA C 13 55.0 0.2 . 1 . . . . . . . . 6449 1 417 . 1 1 151 151 ILE H H 1 8.27 0.01 . 1 . . . . . . . . 6449 1 418 . 1 1 151 151 ILE N N 15 120.3 0.1 . 1 . . . . . . . . 6449 1 419 . 1 1 151 151 ILE CA C 13 66.2 0.2 . 1 . . . . . . . . 6449 1 420 . 1 1 152 152 VAL C C 13 176.3 0.1 . 1 . . . . . . . . 6449 1 421 . 1 1 152 152 VAL CA C 13 65.9 0.2 . 1 . . . . . . . . 6449 1 422 . 1 1 153 153 LEU H H 1 7.58 0.01 . 1 . . . . . . . . 6449 1 423 . 1 1 153 153 LEU N N 15 123.0 0.1 . 1 . . . . . . . . 6449 1 424 . 1 1 153 153 LEU C C 13 178.6 0.1 . 1 . . . . . . . . 6449 1 425 . 1 1 153 153 LEU CA C 13 57.7 0.2 . 1 . . . . . . . . 6449 1 426 . 1 1 153 153 LEU CB C 13 41.2 0.2 . 1 . . . . . . . . 6449 1 427 . 1 1 154 154 PHE H H 1 7.31 0.01 . 1 . . . . . . . . 6449 1 428 . 1 1 154 154 PHE N N 15 115.5 0.1 . 1 . . . . . . . . 6449 1 429 . 1 1 154 154 PHE C C 13 180.7 0.1 . 1 . . . . . . . . 6449 1 430 . 1 1 154 154 PHE CA C 13 56.8 0.2 . 1 . . . . . . . . 6449 1 431 . 1 1 155 155 ASN H H 1 8.44 0.01 . 1 . . . . . . . . 6449 1 432 . 1 1 155 155 ASN N N 15 119.5 0.1 . 1 . . . . . . . . 6449 1 433 . 1 1 155 155 ASN CA C 13 55.5 0.2 . 1 . . . . . . . . 6449 1 434 . 1 1 156 156 PRO C C 13 175.6 0.1 . 1 . . . . . . . . 6449 1 435 . 1 1 157 157 ASP H H 1 7.80 0.01 . 1 . . . . . . . . 6449 1 436 . 1 1 157 157 ASP N N 15 119.3 0.1 . 1 . . . . . . . . 6449 1 437 . 1 1 157 157 ASP C C 13 176.5 0.1 . 1 . . . . . . . . 6449 1 438 . 1 1 157 157 ASP CA C 13 54.3 0.2 . 1 . . . . . . . . 6449 1 439 . 1 1 158 158 SER H H 1 6.96 0.01 . 1 . . . . . . . . 6449 1 440 . 1 1 158 158 SER N N 15 117.5 0.1 . 1 . . . . . . . . 6449 1 441 . 1 1 158 158 SER C C 13 174.0 0.1 . 1 . . . . . . . . 6449 1 442 . 1 1 158 158 SER CA C 13 59.5 0.2 . 1 . . . . . . . . 6449 1 443 . 1 1 159 159 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 6449 1 444 . 1 1 159 159 LYS N N 15 128.4 0.1 . 1 . . . . . . . . 6449 1 445 . 1 1 159 159 LYS C C 13 177.9 0.1 . 1 . . . . . . . . 6449 1 446 . 1 1 159 159 LYS CA C 13 57.2 0.2 . 1 . . . . . . . . 6449 1 447 . 1 1 159 159 LYS CB C 13 31.4 0.2 . 1 . . . . . . . . 6449 1 448 . 1 1 160 160 GLY H H 1 8.77 0.01 . 1 . . . . . . . . 6449 1 449 . 1 1 160 160 GLY N N 15 111.3 0.1 . 1 . . . . . . . . 6449 1 450 . 1 1 160 160 GLY C C 13 174.8 0.1 . 1 . . . . . . . . 6449 1 451 . 1 1 160 160 GLY CA C 13 44.0 0.2 . 1 . . . . . . . . 6449 1 452 . 1 1 161 161 LEU H H 1 6.74 0.01 . 1 . . . . . . . . 6449 1 453 . 1 1 161 161 LEU N N 15 119.7 0.1 . 1 . . . . . . . . 6449 1 454 . 1 1 161 161 LEU C C 13 178.3 0.1 . 1 . . . . . . . . 6449 1 455 . 1 1 161 161 LEU CA C 13 54.5 0.2 . 1 . . . . . . . . 6449 1 456 . 1 1 161 161 LEU CB C 13 42.0 0.2 . 1 . . . . . . . . 6449 1 457 . 1 1 162 162 SER H H 1 10.82 0.01 . 1 . . . . . . . . 6449 1 458 . 1 1 162 162 SER N N 15 123.5 0.1 . 1 . . . . . . . . 6449 1 459 . 1 1 162 162 SER C C 13 176.4 0.1 . 1 . . . . . . . . 6449 1 460 . 1 1 162 162 SER CA C 13 60.8 0.2 . 1 . . . . . . . . 6449 1 461 . 1 1 163 163 ASN H H 1 8.38 0.01 . 1 . . . . . . . . 6449 1 462 . 1 1 163 163 ASN N N 15 118.9 0.1 . 1 . . . . . . . . 6449 1 463 . 1 1 163 163 ASN C C 13 173.3 0.1 . 1 . . . . . . . . 6449 1 464 . 1 1 163 163 ASN CA C 13 50.8 0.2 . 1 . . . . . . . . 6449 1 465 . 1 1 163 163 ASN CB C 13 37.2 0.2 . 1 . . . . . . . . 6449 1 466 . 1 1 164 164 PRO C C 13 177.7 0.1 . 1 . . . . . . . . 6449 1 467 . 1 1 164 164 PRO CA C 13 65.3 0.2 . 1 . . . . . . . . 6449 1 468 . 1 1 164 164 PRO CB C 13 30.9 0.2 . 1 . . . . . . . . 6449 1 469 . 1 1 165 165 ALA H H 1 7.98 0.01 . 1 . . . . . . . . 6449 1 470 . 1 1 165 165 ALA N N 15 119.8 0.1 . 1 . . . . . . . . 6449 1 471 . 1 1 165 165 ALA C C 13 181.1 0.1 . 1 . . . . . . . . 6449 1 472 . 1 1 165 165 ALA CA C 13 54.7 0.2 . 1 . . . . . . . . 6449 1 473 . 1 1 166 166 GLU H H 1 7.48 0.01 . 1 . . . . . . . . 6449 1 474 . 1 1 166 166 GLU N N 15 120.4 0.1 . 1 . . . . . . . . 6449 1 475 . 1 1 166 166 GLU C C 13 178.7 0.1 . 1 . . . . . . . . 6449 1 476 . 1 1 166 166 GLU CA C 13 58.1 0.2 . 1 . . . . . . . . 6449 1 477 . 1 1 166 166 GLU CB C 13 28.8 0.2 . 1 . . . . . . . . 6449 1 478 . 1 1 167 167 VAL H H 1 6.95 0.01 . 1 . . . . . . . . 6449 1 479 . 1 1 167 167 VAL N N 15 119.8 0.1 . 1 . . . . . . . . 6449 1 480 . 1 1 167 167 VAL C C 13 177.3 0.1 . 1 . . . . . . . . 6449 1 481 . 1 1 167 167 VAL CA C 13 66.5 0.2 . 1 . . . . . . . . 6449 1 482 . 1 1 167 167 VAL CB C 13 30.7 0.2 . 1 . . . . . . . . 6449 1 483 . 1 1 168 168 GLU H H 1 8.50 0.01 . 1 . . . . . . . . 6449 1 484 . 1 1 168 168 GLU N N 15 121.9 0.1 . 1 . . . . . . . . 6449 1 485 . 1 1 168 168 GLU C C 13 177.9 0.1 . 1 . . . . . . . . 6449 1 486 . 1 1 168 168 GLU CA C 13 59.2 0.2 . 1 . . . . . . . . 6449 1 487 . 1 1 168 168 GLU CB C 13 29.1 0.2 . 1 . . . . . . . . 6449 1 488 . 1 1 169 169 ALA H H 1 7.70 0.01 . 1 . . . . . . . . 6449 1 489 . 1 1 169 169 ALA N N 15 121.1 0.1 . 1 . . . . . . . . 6449 1 490 . 1 1 169 169 ALA C C 13 180.7 0.1 . 1 . . . . . . . . 6449 1 491 . 1 1 169 169 ALA CA C 13 54.4 0.2 . 1 . . . . . . . . 6449 1 492 . 1 1 169 169 ALA CB C 13 18.8 0.2 . 1 . . . . . . . . 6449 1 493 . 1 1 170 170 LEU H H 1 7.38 0.01 . 1 . . . . . . . . 6449 1 494 . 1 1 170 170 LEU N N 15 120.2 0.1 . 1 . . . . . . . . 6449 1 495 . 1 1 170 170 LEU C C 13 178.3 0.1 . 1 . . . . . . . . 6449 1 496 . 1 1 170 170 LEU CA C 13 57.5 0.2 . 1 . . . . . . . . 6449 1 497 . 1 1 170 170 LEU CB C 13 38.2 0.2 . 1 . . . . . . . . 6449 1 498 . 1 1 171 171 ARG H H 1 8.06 0.01 . 1 . . . . . . . . 6449 1 499 . 1 1 171 171 ARG N N 15 120.7 0.1 . 1 . . . . . . . . 6449 1 500 . 1 1 171 171 ARG C C 13 177.1 0.1 . 1 . . . . . . . . 6449 1 501 . 1 1 171 171 ARG CA C 13 60.4 0.2 . 1 . . . . . . . . 6449 1 502 . 1 1 172 172 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 6449 1 503 . 1 1 172 172 GLU N N 15 118.0 0.1 . 1 . . . . . . . . 6449 1 504 . 1 1 172 172 GLU C C 13 178.1 0.1 . 1 . . . . . . . . 6449 1 505 . 1 1 173 173 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 6449 1 506 . 1 1 173 173 LYS N N 15 119.1 0.1 . 1 . . . . . . . . 6449 1 507 . 1 1 173 173 LYS CA C 13 57.1 0.2 . 1 . . . . . . . . 6449 1 508 . 1 1 176 176 ALA C C 13 181.5 0.1 . 1 . . . . . . . . 6449 1 509 . 1 1 177 177 SER H H 1 7.86 0.01 . 1 . . . . . . . . 6449 1 510 . 1 1 177 177 SER N N 15 118.0 0.1 . 1 . . . . . . . . 6449 1 511 . 1 1 177 177 SER C C 13 177.5 0.1 . 1 . . . . . . . . 6449 1 512 . 1 1 178 178 LEU H H 1 9.07 0.01 . 1 . . . . . . . . 6449 1 513 . 1 1 178 178 LEU N N 15 124.7 0.1 . 1 . . . . . . . . 6449 1 514 . 1 1 178 178 LEU C C 13 176.9 0.1 . 1 . . . . . . . . 6449 1 515 . 1 1 179 179 GLU H H 1 8.42 0.01 . 1 . . . . . . . . 6449 1 516 . 1 1 179 179 GLU N N 15 121.0 0.1 . 1 . . . . . . . . 6449 1 517 . 1 1 179 179 GLU C C 13 178.2 0.1 . 1 . . . . . . . . 6449 1 518 . 1 1 179 179 GLU CA C 13 60.2 0.2 . 1 . . . . . . . . 6449 1 519 . 1 1 180 180 ALA H H 1 7.42 0.01 . 1 . . . . . . . . 6449 1 520 . 1 1 180 180 ALA N N 15 119.1 0.1 . 1 . . . . . . . . 6449 1 521 . 1 1 180 180 ALA C C 13 180.4 0.1 . 1 . . . . . . . . 6449 1 522 . 1 1 180 180 ALA CA C 13 54.7 0.2 . 1 . . . . . . . . 6449 1 523 . 1 1 181 181 TYR H H 1 8.18 0.01 . 1 . . . . . . . . 6449 1 524 . 1 1 181 181 TYR N N 15 121.4 0.1 . 1 . . . . . . . . 6449 1 525 . 1 1 181 181 TYR C C 13 177.3 0.1 . 1 . . . . . . . . 6449 1 526 . 1 1 181 181 TYR CA C 13 61.3 0.2 . 1 . . . . . . . . 6449 1 527 . 1 1 181 181 TYR CB C 13 37.7 0.2 . 1 . . . . . . . . 6449 1 528 . 1 1 182 182 CYS H H 1 9.24 0.01 . 1 . . . . . . . . 6449 1 529 . 1 1 182 182 CYS N N 15 119.5 0.1 . 1 . . . . . . . . 6449 1 530 . 1 1 182 182 CYS C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 531 . 1 1 182 182 CYS CA C 13 64.5 0.2 . 1 . . . . . . . . 6449 1 532 . 1 1 183 183 LYS H H 1 8.25 0.01 . 1 . . . . . . . . 6449 1 533 . 1 1 183 183 LYS N N 15 119.7 0.1 . 1 . . . . . . . . 6449 1 534 . 1 1 183 183 LYS C C 13 177.4 0.1 . 1 . . . . . . . . 6449 1 535 . 1 1 183 183 LYS CA C 13 58.8 0.2 . 1 . . . . . . . . 6449 1 536 . 1 1 184 184 HIS H H 1 7.51 0.01 . 1 . . . . . . . . 6449 1 537 . 1 1 184 184 HIS N N 15 117.1 0.1 . 1 . . . . . . . . 6449 1 538 . 1 1 184 184 HIS C C 13 176.9 0.1 . 1 . . . . . . . . 6449 1 539 . 1 1 184 184 HIS CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 540 . 1 1 185 185 LYS H H 1 8.32 0.01 . 1 . . . . . . . . 6449 1 541 . 1 1 185 185 LYS N N 15 119.7 0.1 . 1 . . . . . . . . 6449 1 542 . 1 1 185 185 LYS C C 13 176.2 0.1 . 1 . . . . . . . . 6449 1 543 . 1 1 185 185 LYS CA C 13 56.2 0.2 . 1 . . . . . . . . 6449 1 544 . 1 1 186 186 TYR H H 1 7.71 0.01 . 1 . . . . . . . . 6449 1 545 . 1 1 186 186 TYR N N 15 115.7 0.1 . 1 . . . . . . . . 6449 1 546 . 1 1 186 186 TYR CA C 13 54.0 0.2 . 1 . . . . . . . . 6449 1 547 . 1 1 187 187 PRO C C 13 178.5 0.1 . 1 . . . . . . . . 6449 1 548 . 1 1 187 187 PRO CA C 13 64.6 0.2 . 1 . . . . . . . . 6449 1 549 . 1 1 188 188 GLU H H 1 9.31 0.01 . 1 . . . . . . . . 6449 1 550 . 1 1 188 188 GLU N N 15 118.5 0.1 . 1 . . . . . . . . 6449 1 551 . 1 1 188 188 GLU C C 13 175.4 0.1 . 1 . . . . . . . . 6449 1 552 . 1 1 188 188 GLU CA C 13 55.8 0.2 . 1 . . . . . . . . 6449 1 553 . 1 1 188 188 GLU CB C 13 27.7 0.2 . 1 . . . . . . . . 6449 1 554 . 1 1 189 189 GLN H H 1 7.80 0.01 . 1 . . . . . . . . 6449 1 555 . 1 1 189 189 GLN N N 15 120.2 0.1 . 1 . . . . . . . . 6449 1 556 . 1 1 189 189 GLN CA C 13 52.5 0.2 . 1 . . . . . . . . 6449 1 557 . 1 1 189 189 GLN CB C 13 29.5 0.2 . 1 . . . . . . . . 6449 1 558 . 1 1 191 191 GLY C C 13 174.3 0.1 . 1 . . . . . . . . 6449 1 559 . 1 1 191 191 GLY CA C 13 45.4 0.2 . 1 . . . . . . . . 6449 1 560 . 1 1 192 192 ARG H H 1 7.70 0.01 . 1 . . . . . . . . 6449 1 561 . 1 1 192 192 ARG N N 15 124.0 0.1 . 1 . . . . . . . . 6449 1 562 . 1 1 192 192 ARG C C 13 176.8 0.1 . 1 . . . . . . . . 6449 1 563 . 1 1 192 192 ARG CA C 13 60.0 0.2 . 1 . . . . . . . . 6449 1 564 . 1 1 192 192 ARG CB C 13 30.4 0.2 . 1 . . . . . . . . 6449 1 565 . 1 1 193 193 PHE H H 1 8.93 0.01 . 1 . . . . . . . . 6449 1 566 . 1 1 193 193 PHE N N 15 118.5 0.1 . 1 . . . . . . . . 6449 1 567 . 1 1 193 193 PHE C C 13 176.3 0.1 . 1 . . . . . . . . 6449 1 568 . 1 1 193 193 PHE CA C 13 59.9 0.2 . 1 . . . . . . . . 6449 1 569 . 1 1 194 194 ALA H H 1 7.98 0.01 . 1 . . . . . . . . 6449 1 570 . 1 1 194 194 ALA N N 15 120.2 0.1 . 1 . . . . . . . . 6449 1 571 . 1 1 194 194 ALA C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 572 . 1 1 194 194 ALA CA C 13 54.6 0.2 . 1 . . . . . . . . 6449 1 573 . 1 1 195 195 LYS H H 1 7.68 0.01 . 1 . . . . . . . . 6449 1 574 . 1 1 195 195 LYS N N 15 117.5 0.1 . 1 . . . . . . . . 6449 1 575 . 1 1 195 195 LYS C C 13 180.2 0.1 . 1 . . . . . . . . 6449 1 576 . 1 1 195 195 LYS CA C 13 59.7 0.2 . 1 . . . . . . . . 6449 1 577 . 1 1 196 196 LEU H H 1 8.07 0.01 . 1 . . . . . . . . 6449 1 578 . 1 1 196 196 LEU N N 15 118.7 0.1 . 1 . . . . . . . . 6449 1 579 . 1 1 201 201 PRO C C 13 177.7 0.1 . 1 . . . . . . . . 6449 1 580 . 1 1 202 202 ALA H H 1 7.23 0.01 . 1 . . . . . . . . 6449 1 581 . 1 1 202 202 ALA N N 15 120.8 0.1 . 1 . . . . . . . . 6449 1 582 . 1 1 202 202 ALA C C 13 179.0 0.1 . 1 . . . . . . . . 6449 1 583 . 1 1 202 202 ALA CA C 13 55.0 0.2 . 1 . . . . . . . . 6449 1 584 . 1 1 203 203 LEU H H 1 7.78 0.01 . 1 . . . . . . . . 6449 1 585 . 1 1 203 203 LEU N N 15 118.5 0.1 . 1 . . . . . . . . 6449 1 586 . 1 1 203 203 LEU C C 13 177.6 0.1 . 1 . . . . . . . . 6449 1 587 . 1 1 203 203 LEU CA C 13 57.8 0.2 . 1 . . . . . . . . 6449 1 588 . 1 1 204 204 ARG H H 1 7.90 0.01 . 1 . . . . . . . . 6449 1 589 . 1 1 204 204 ARG N N 15 118.5 0.1 . 1 . . . . . . . . 6449 1 590 . 1 1 204 204 ARG CA C 13 56.2 0.2 . 1 . . . . . . . . 6449 1 591 . 1 1 230 230 MET C C 13 178.4 0.1 . 1 . . . . . . . . 6449 1 592 . 1 1 230 230 MET CA C 13 57.7 0.2 . 1 . . . . . . . . 6449 1 593 . 1 1 231 231 GLU H H 1 8.00 0.01 . 1 . . . . . . . . 6449 1 594 . 1 1 231 231 GLU N N 15 117.5 0.1 . 1 . . . . . . . . 6449 1 595 . 1 1 231 231 GLU C C 13 179.6 0.1 . 1 . . . . . . . . 6449 1 596 . 1 1 231 231 GLU CA C 13 58.5 0.2 . 1 . . . . . . . . 6449 1 597 . 1 1 231 231 GLU CB C 13 28.6 0.2 . 1 . . . . . . . . 6449 1 598 . 1 1 232 232 MET H H 1 7.74 0.01 . 1 . . . . . . . . 6449 1 599 . 1 1 232 232 MET N N 15 116.8 0.1 . 1 . . . . . . . . 6449 1 600 . 1 1 232 232 MET C C 13 178.6 0.1 . 1 . . . . . . . . 6449 1 601 . 1 1 232 232 MET CA C 13 57.2 0.2 . 1 . . . . . . . . 6449 1 602 . 1 1 232 232 MET CB C 13 32.4 0.2 . 1 . . . . . . . . 6449 1 603 . 1 1 233 233 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 6449 1 604 . 1 1 233 233 LEU N N 15 121.0 0.1 . 1 . . . . . . . . 6449 1 605 . 1 1 233 233 LEU C C 13 178.1 0.1 . 1 . . . . . . . . 6449 1 606 . 1 1 233 233 LEU CA C 13 56.5 0.2 . 1 . . . . . . . . 6449 1 607 . 1 1 233 233 LEU CB C 13 41.1 0.2 . 1 . . . . . . . . 6449 1 608 . 1 1 234 234 GLU H H 1 7.80 0.01 . 1 . . . . . . . . 6449 1 609 . 1 1 234 234 GLU N N 15 118.2 0.1 . 1 . . . . . . . . 6449 1 610 . 1 1 234 234 GLU C C 13 176.0 0.1 . 1 . . . . . . . . 6449 1 611 . 1 1 234 234 GLU CA C 13 56.7 0.2 . 1 . . . . . . . . 6449 1 612 . 1 1 234 234 GLU CB C 13 29.8 0.2 . 1 . . . . . . . . 6449 1 613 . 1 1 235 235 ALA H H 1 7.47 0.01 . 1 . . . . . . . . 6449 1 614 . 1 1 235 235 ALA N N 15 125.0 0.1 . 1 . . . . . . . . 6449 1 615 . 1 1 235 235 ALA C C 13 175.6 0.1 . 1 . . . . . . . . 6449 1 616 . 1 1 235 235 ALA CA C 13 50.4 0.2 . 1 . . . . . . . . 6449 1 617 . 1 1 235 235 ALA CB C 13 17.4 0.2 . 1 . . . . . . . . 6449 1 618 . 1 1 236 236 PRO C C 13 177.0 0.1 . 1 . . . . . . . . 6449 1 619 . 1 1 236 236 PRO CA C 13 62.5 0.2 . 1 . . . . . . . . 6449 1 620 . 1 1 236 236 PRO CB C 13 31.2 0.2 . 1 . . . . . . . . 6449 1 621 . 1 1 237 237 HIS H H 1 8.30 0.01 . 1 . . . . . . . . 6449 1 622 . 1 1 237 237 HIS N N 15 120.7 0.1 . 1 . . . . . . . . 6449 1 623 . 1 1 237 237 HIS C C 13 175.3 0.1 . 1 . . . . . . . . 6449 1 624 . 1 1 237 237 HIS CA C 13 55.6 0.2 . 1 . . . . . . . . 6449 1 625 . 1 1 237 237 HIS CB C 13 30.4 0.2 . 1 . . . . . . . . 6449 1 626 . 1 1 238 238 GLN H H 1 8.40 0.01 . 1 . . . . . . . . 6449 1 627 . 1 1 238 238 GLN N N 15 122.8 0.1 . 1 . . . . . . . . 6449 1 628 . 1 1 238 238 GLN C C 13 175.6 0.1 . 1 . . . . . . . . 6449 1 629 . 1 1 238 238 GLN CA C 13 55.1 0.2 . 1 . . . . . . . . 6449 1 630 . 1 1 238 238 GLN CB C 13 28.9 0.2 . 1 . . . . . . . . 6449 1 631 . 1 1 239 239 MET H H 1 8.44 0.01 . 1 . . . . . . . . 6449 1 632 . 1 1 239 239 MET N N 15 123.2 0.1 . 1 . . . . . . . . 6449 1 633 . 1 1 239 239 MET C C 13 175.7 0.1 . 1 . . . . . . . . 6449 1 634 . 1 1 239 239 MET CA C 13 55.2 0.2 . 1 . . . . . . . . 6449 1 635 . 1 1 239 239 MET CB C 13 32.2 0.2 . 1 . . . . . . . . 6449 1 636 . 1 1 240 240 THR H H 1 7.71 0.01 . 1 . . . . . . . . 6449 1 637 . 1 1 240 240 THR N N 15 121.1 0.1 . 1 . . . . . . . . 6449 1 638 . 1 1 240 240 THR C C 13 179.2 0.1 . 1 . . . . . . . . 6449 1 639 . 1 1 240 240 THR CA C 13 62.8 0.2 . 1 . . . . . . . . 6449 1 640 . 1 1 240 240 THR CB C 13 70.2 0.2 . 1 . . . . . . . . 6449 1 stop_ save_