data_4365 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4365 _Entry.Title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3 Subsites ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-06-28 _Entry.Accession_date 1999-06-29 _Entry.Last_release_date 2007-07-13 _Entry.Original_release_date 2007-07-13 _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 Peng Yuan . . . 4365 2 Vincent Marshall . P. . 4365 3 Gary Petzold . L. . 4365 4 Roger Poorman . A. . 4365 5 Brian Stockman . J. . 4365 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 4365 heteronucl_T1_relaxation 1 4365 heteronucl_T2_relaxation 1 4365 order_parameters 1 4365 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 141 4365 'T1 relaxation values' 141 4365 'T2 relaxation values' 141 4365 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 . . 2007-07-13 1999-06-28 original author . 4365 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4364 'complex with PNU-99533' 4365 BMRB 4366 'complex with PNU-142372' 4365 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4365 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 10549133 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3 Subsites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 55 _Citation.Page_last 64 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peng Yuan . . . 4365 1 2 Vincent Marshall . P. . 4365 1 3 Gary Petzold . L. . 4365 1 4 Roger Poorman . A. . 4365 1 5 Brian Stockman . J. . 4365 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hydroxamic acid' 4365 1 Ligand 4365 1 'Matrix metalloproteinase' 4365 1 'Protein dynamics' 4365 1 Stromelysin 4365 1 Thiadiazole 4365 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_stromelysin_PNU-107859 _Assembly.Sf_category assembly _Assembly.Sf_framecode stromelysin_PNU-107859 _Assembly.Entry_ID 4365 _Assembly.ID 1 _Assembly.Name 'stromelysin-ligand complexes' _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 'not present' _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 4365 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 stromelysin 1 $stromelysin . . . native . . . . . 4365 1 2 PNU-107859 2 $PNU . . . native . . . . . 4365 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'stromelysin-ligand complexes' abbreviation 4365 1 'stromelysin-ligand complexes' system 4365 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stromelysin _Entity.Sf_category entity _Entity.Sf_framecode stromelysin _Entity.Entry_ID 4365 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name stromelysin _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 ; PKWRKTHLTYRIVNYPPDLP KDAVDSAVEKALKVWEEVTP LTFSRLYEGEADIMISFAVR EHGDFYPFDGPGNVLAHAYA PGPGINGDAHFDDDEQWTKD TTGTNLFLVAAHEIGHSLGL FHSANTEALMYPLYHSLTDL TRFRLSQDDINGIQSLYGPP PDSPET ; _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 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 2015-11-24 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 15120 . MMP3 . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4365 1 2 no BMRB 15395 . MMP3 . . . . . 95.78 161 98.74 98.74 5.65e-110 . . . . 4365 1 3 no BMRB 15396 . MMP3 . . . . . 95.78 161 98.74 98.74 5.65e-110 . . . . 4365 1 4 no BMRB 4173 . STROMELYSIN-1 . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 5 no BMRB 4364 . stromelysin . . . . . 100.00 166 100.00 100.00 1.19e-117 . . . . 4365 1 6 no BMRB 4366 . stromelysin . . . . . 100.00 166 100.00 100.00 1.19e-117 . . . . 4365 1 7 no PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 8 no PDB 1B8Y . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" . . . . . 96.39 167 99.38 99.38 5.85e-112 . . . . 4365 1 9 no PDB 1BIW . "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 10 no PDB 1BM6 . "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 11 no PDB 1BQO . "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 12 no PDB 1C3I . "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 13 no PDB 1C8T . "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" . . . . . 97.59 167 98.77 99.38 6.94e-113 . . . . 4365 1 14 no PDB 1CAQ . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4365 1 15 no PDB 1CIZ . "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4365 1 16 no PDB 1CQR . "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 17 no PDB 1D5J . "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 18 no PDB 1D7X . "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 19 no PDB 1D8F . "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 20 no PDB 1D8M . "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 21 no PDB 1G05 . "Heterocycle-Based Mmp Inhibitor With P2'substituents" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 22 no PDB 1G49 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 23 no PDB 1G4K . "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4365 1 24 no PDB 1HFS . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," . . . . . 95.18 160 99.37 99.37 1.00e-110 . . . . 4365 1 25 no PDB 1HY7 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 26 no PDB 1OO9 . "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4365 1 27 no PDB 1QIA . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 96.99 162 99.38 99.38 5.36e-113 . . . . 4365 1 28 no PDB 1QIC . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 96.39 161 99.38 99.38 2.79e-112 . . . . 4365 1 29 no PDB 1SLM . "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" . . . . . 100.00 255 99.40 99.40 1.52e-116 . . . . 4365 1 30 no PDB 1SLN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 31 no PDB 1UEA . "Mmp-3TIMP-1 Complex" . . . . . 100.00 173 98.19 98.19 4.51e-114 . . . . 4365 1 32 no PDB 1UMS . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4365 1 33 no PDB 1UMT . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4365 1 34 no PDB 1USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" . . . . . 95.18 165 99.37 99.37 2.50e-110 . . . . 4365 1 35 no PDB 2D1O . "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 98.80 171 99.39 99.39 5.89e-115 . . . . 4365 1 36 no PDB 2JNP . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4365 1 37 no PDB 2JT5 . "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4365 1 38 no PDB 2JT6 . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4365 1 39 no PDB 2SRT . "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 40 no PDB 2USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" . . . . . 95.18 165 99.37 99.37 2.50e-110 . . . . 4365 1 41 no PDB 3OHL . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" . . . . . 96.39 167 99.38 99.38 5.85e-112 . . . . 4365 1 42 no PDB 3OHO . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" . . . . . 97.59 169 99.38 99.38 1.90e-113 . . . . 4365 1 43 no PDB 3USN . "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4365 1 44 no PDB 4DPE . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 45 no PDB 4G9L . "Structure Of Mmp3 Complexed With Nngh Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 46 no PDB 4JA1 . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4365 1 47 no DBJ BAD97003 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 48 no DBJ BAD97011 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 49 no DBJ BAG36115 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 50 no EMBL CAA28859 . "preprostromelysin [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 51 no GB AAA00036 . "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 52 no GB AAA36321 . "matrix metalloproteinase-3 [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 53 no GB AAB36942 . "stromelysin [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 54 no GB AAD45887 . "stromelysin catalytic domain [synthetic construct]" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4365 1 55 no GB AAH69676 . "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 56 no REF NP_002413 . "stromelysin-1 preproprotein [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 57 no REF XP_002822450 . "PREDICTED: stromelysin-1 [Pongo abelii]" . . . . . 100.00 477 98.19 99.40 1.12e-112 . . . . 4365 1 58 no REF XP_003253099 . "PREDICTED: stromelysin-1 [Nomascus leucogenys]" . . . . . 100.00 477 98.80 99.40 2.38e-113 . . . . 4365 1 59 no REF XP_003828425 . "PREDICTED: stromelysin-1 [Pan paniscus]" . . . . . 100.00 477 99.40 99.40 1.43e-113 . . . . 4365 1 60 no REF XP_004052086 . "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" . . . . . 100.00 477 98.19 98.80 6.41e-112 . . . . 4365 1 61 no SP P08254 . "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4365 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID stromelysin common 4365 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 . PRO . 4365 1 2 . LYS . 4365 1 3 . TRP . 4365 1 4 . ARG . 4365 1 5 . LYS . 4365 1 6 . THR . 4365 1 7 . HIS . 4365 1 8 . LEU . 4365 1 9 . THR . 4365 1 10 . TYR . 4365 1 11 . ARG . 4365 1 12 . ILE . 4365 1 13 . VAL . 4365 1 14 . ASN . 4365 1 15 . TYR . 4365 1 16 . PRO . 4365 1 17 . PRO . 4365 1 18 . ASP . 4365 1 19 . LEU . 4365 1 20 . PRO . 4365 1 21 . LYS . 4365 1 22 . ASP . 4365 1 23 . ALA . 4365 1 24 . VAL . 4365 1 25 . ASP . 4365 1 26 . SER . 4365 1 27 . ALA . 4365 1 28 . VAL . 4365 1 29 . GLU . 4365 1 30 . LYS . 4365 1 31 . ALA . 4365 1 32 . LEU . 4365 1 33 . LYS . 4365 1 34 . VAL . 4365 1 35 . TRP . 4365 1 36 . GLU . 4365 1 37 . GLU . 4365 1 38 . VAL . 4365 1 39 . THR . 4365 1 40 . PRO . 4365 1 41 . LEU . 4365 1 42 . THR . 4365 1 43 . PHE . 4365 1 44 . SER . 4365 1 45 . ARG . 4365 1 46 . LEU . 4365 1 47 . TYR . 4365 1 48 . GLU . 4365 1 49 . GLY . 4365 1 50 . GLU . 4365 1 51 . ALA . 4365 1 52 . ASP . 4365 1 53 . ILE . 4365 1 54 . MET . 4365 1 55 . ILE . 4365 1 56 . SER . 4365 1 57 . PHE . 4365 1 58 . ALA . 4365 1 59 . VAL . 4365 1 60 . ARG . 4365 1 61 . GLU . 4365 1 62 . HIS . 4365 1 63 . GLY . 4365 1 64 . ASP . 4365 1 65 . PHE . 4365 1 66 . TYR . 4365 1 67 . PRO . 4365 1 68 . PHE . 4365 1 69 . ASP . 4365 1 70 . GLY . 4365 1 71 . PRO . 4365 1 72 . GLY . 4365 1 73 . ASN . 4365 1 74 . VAL . 4365 1 75 . LEU . 4365 1 76 . ALA . 4365 1 77 . HIS . 4365 1 78 . ALA . 4365 1 79 . TYR . 4365 1 80 . ALA . 4365 1 81 . PRO . 4365 1 82 . GLY . 4365 1 83 . PRO . 4365 1 84 . GLY . 4365 1 85 . ILE . 4365 1 86 . ASN . 4365 1 87 . GLY . 4365 1 88 . ASP . 4365 1 89 . ALA . 4365 1 90 . HIS . 4365 1 91 . PHE . 4365 1 92 . ASP . 4365 1 93 . ASP . 4365 1 94 . ASP . 4365 1 95 . GLU . 4365 1 96 . GLN . 4365 1 97 . TRP . 4365 1 98 . THR . 4365 1 99 . LYS . 4365 1 100 . ASP . 4365 1 101 . THR . 4365 1 102 . THR . 4365 1 103 . GLY . 4365 1 104 . THR . 4365 1 105 . ASN . 4365 1 106 . LEU . 4365 1 107 . PHE . 4365 1 108 . LEU . 4365 1 109 . VAL . 4365 1 110 . ALA . 4365 1 111 . ALA . 4365 1 112 . HIS . 4365 1 113 . GLU . 4365 1 114 . ILE . 4365 1 115 . GLY . 4365 1 116 . HIS . 4365 1 117 . SER . 4365 1 118 . LEU . 4365 1 119 . GLY . 4365 1 120 . LEU . 4365 1 121 . PHE . 4365 1 122 . HIS . 4365 1 123 . SER . 4365 1 124 . ALA . 4365 1 125 . ASN . 4365 1 126 . THR . 4365 1 127 . GLU . 4365 1 128 . ALA . 4365 1 129 . LEU . 4365 1 130 . MET . 4365 1 131 . TYR . 4365 1 132 . PRO . 4365 1 133 . LEU . 4365 1 134 . TYR . 4365 1 135 . HIS . 4365 1 136 . SER . 4365 1 137 . LEU . 4365 1 138 . THR . 4365 1 139 . ASP . 4365 1 140 . LEU . 4365 1 141 . THR . 4365 1 142 . ARG . 4365 1 143 . PHE . 4365 1 144 . ARG . 4365 1 145 . LEU . 4365 1 146 . SER . 4365 1 147 . GLN . 4365 1 148 . ASP . 4365 1 149 . ASP . 4365 1 150 . ILE . 4365 1 151 . ASN . 4365 1 152 . GLY . 4365 1 153 . ILE . 4365 1 154 . GLN . 4365 1 155 . SER . 4365 1 156 . LEU . 4365 1 157 . TYR . 4365 1 158 . GLY . 4365 1 159 . PRO . 4365 1 160 . PRO . 4365 1 161 . PRO . 4365 1 162 . ASP . 4365 1 163 . SER . 4365 1 164 . PRO . 4365 1 165 . GLU . 4365 1 166 . THR . 4365 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 . PRO 1 1 4365 1 . LYS 2 2 4365 1 . TRP 3 3 4365 1 . ARG 4 4 4365 1 . LYS 5 5 4365 1 . THR 6 6 4365 1 . HIS 7 7 4365 1 . LEU 8 8 4365 1 . THR 9 9 4365 1 . TYR 10 10 4365 1 . ARG 11 11 4365 1 . ILE 12 12 4365 1 . VAL 13 13 4365 1 . ASN 14 14 4365 1 . TYR 15 15 4365 1 . PRO 16 16 4365 1 . PRO 17 17 4365 1 . ASP 18 18 4365 1 . LEU 19 19 4365 1 . PRO 20 20 4365 1 . LYS 21 21 4365 1 . ASP 22 22 4365 1 . ALA 23 23 4365 1 . VAL 24 24 4365 1 . ASP 25 25 4365 1 . SER 26 26 4365 1 . ALA 27 27 4365 1 . VAL 28 28 4365 1 . GLU 29 29 4365 1 . LYS 30 30 4365 1 . ALA 31 31 4365 1 . LEU 32 32 4365 1 . LYS 33 33 4365 1 . VAL 34 34 4365 1 . TRP 35 35 4365 1 . GLU 36 36 4365 1 . GLU 37 37 4365 1 . VAL 38 38 4365 1 . THR 39 39 4365 1 . PRO 40 40 4365 1 . LEU 41 41 4365 1 . THR 42 42 4365 1 . PHE 43 43 4365 1 . SER 44 44 4365 1 . ARG 45 45 4365 1 . LEU 46 46 4365 1 . TYR 47 47 4365 1 . GLU 48 48 4365 1 . GLY 49 49 4365 1 . GLU 50 50 4365 1 . ALA 51 51 4365 1 . ASP 52 52 4365 1 . ILE 53 53 4365 1 . MET 54 54 4365 1 . ILE 55 55 4365 1 . SER 56 56 4365 1 . PHE 57 57 4365 1 . ALA 58 58 4365 1 . VAL 59 59 4365 1 . ARG 60 60 4365 1 . GLU 61 61 4365 1 . HIS 62 62 4365 1 . GLY 63 63 4365 1 . ASP 64 64 4365 1 . PHE 65 65 4365 1 . TYR 66 66 4365 1 . PRO 67 67 4365 1 . PHE 68 68 4365 1 . ASP 69 69 4365 1 . GLY 70 70 4365 1 . PRO 71 71 4365 1 . GLY 72 72 4365 1 . ASN 73 73 4365 1 . VAL 74 74 4365 1 . LEU 75 75 4365 1 . ALA 76 76 4365 1 . HIS 77 77 4365 1 . ALA 78 78 4365 1 . TYR 79 79 4365 1 . ALA 80 80 4365 1 . PRO 81 81 4365 1 . GLY 82 82 4365 1 . PRO 83 83 4365 1 . GLY 84 84 4365 1 . ILE 85 85 4365 1 . ASN 86 86 4365 1 . GLY 87 87 4365 1 . ASP 88 88 4365 1 . ALA 89 89 4365 1 . HIS 90 90 4365 1 . PHE 91 91 4365 1 . ASP 92 92 4365 1 . ASP 93 93 4365 1 . ASP 94 94 4365 1 . GLU 95 95 4365 1 . GLN 96 96 4365 1 . TRP 97 97 4365 1 . THR 98 98 4365 1 . LYS 99 99 4365 1 . ASP 100 100 4365 1 . THR 101 101 4365 1 . THR 102 102 4365 1 . GLY 103 103 4365 1 . THR 104 104 4365 1 . ASN 105 105 4365 1 . LEU 106 106 4365 1 . PHE 107 107 4365 1 . LEU 108 108 4365 1 . VAL 109 109 4365 1 . ALA 110 110 4365 1 . ALA 111 111 4365 1 . HIS 112 112 4365 1 . GLU 113 113 4365 1 . ILE 114 114 4365 1 . GLY 115 115 4365 1 . HIS 116 116 4365 1 . SER 117 117 4365 1 . LEU 118 118 4365 1 . GLY 119 119 4365 1 . LEU 120 120 4365 1 . PHE 121 121 4365 1 . HIS 122 122 4365 1 . SER 123 123 4365 1 . ALA 124 124 4365 1 . ASN 125 125 4365 1 . THR 126 126 4365 1 . GLU 127 127 4365 1 . ALA 128 128 4365 1 . LEU 129 129 4365 1 . MET 130 130 4365 1 . TYR 131 131 4365 1 . PRO 132 132 4365 1 . LEU 133 133 4365 1 . TYR 134 134 4365 1 . HIS 135 135 4365 1 . SER 136 136 4365 1 . LEU 137 137 4365 1 . THR 138 138 4365 1 . ASP 139 139 4365 1 . LEU 140 140 4365 1 . THR 141 141 4365 1 . ARG 142 142 4365 1 . PHE 143 143 4365 1 . ARG 144 144 4365 1 . LEU 145 145 4365 1 . SER 146 146 4365 1 . GLN 147 147 4365 1 . ASP 148 148 4365 1 . ASP 149 149 4365 1 . ILE 150 150 4365 1 . ASN 151 151 4365 1 . GLY 152 152 4365 1 . ILE 153 153 4365 1 . GLN 154 154 4365 1 . SER 155 155 4365 1 . LEU 156 156 4365 1 . TYR 157 157 4365 1 . GLY 158 158 4365 1 . PRO 159 159 4365 1 . PRO 160 160 4365 1 . PRO 161 161 4365 1 . ASP 162 162 4365 1 . SER 163 163 4365 1 . PRO 164 164 4365 1 . GLU 165 165 4365 1 . THR 166 166 4365 1 stop_ save_ save_PNU _Entity.Sf_category entity _Entity.Sf_framecode PNU _Entity.Entry_ID 4365 _Entity.ID 2 _Entity.BMRB_code PNU _Entity.Name 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PNU _Entity.Nonpolymer_comp_label $chem_comp_PNU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 306.771 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE BMRB 4365 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE BMRB 4365 2 PNU 'Three letter code' 4365 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PNU $chem_comp_PNU 4365 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 PNU C1 4365 2 2 1 PNU C10 4365 2 3 1 PNU C11 4365 2 4 1 PNU C12 4365 2 5 1 PNU C13 4365 2 6 1 PNU C15 4365 2 7 1 PNU C16 4365 2 8 1 PNU C21 4365 2 9 1 PNU C3 4365 2 10 1 PNU C4 4365 2 11 1 PNU C5 4365 2 12 1 PNU C7 4365 2 13 1 PNU C8 4365 2 14 1 PNU CL19 4365 2 15 1 PNU H11C 4365 2 16 1 PNU H13C 4365 2 17 1 PNU H15C 4365 2 18 1 PNU H16C 4365 2 19 1 PNU H181 4365 2 20 1 PNU H182 4365 2 21 1 PNU H211 4365 2 22 1 PNU H212 4365 2 23 1 PNU H213 4365 2 24 1 PNU HC4 4365 2 25 1 PNU HC8 4365 2 26 1 PNU N18 4365 2 27 1 PNU N2 4365 2 28 1 PNU N6 4365 2 29 1 PNU N9 4365 2 30 1 PNU O14 4365 2 31 1 PNU S17 4365 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 4365 _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 $stromelysin . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4365 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 4365 _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 $stromelysin . 'recombinat technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4365 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNU _Chem_comp.Entry_ID 4365 _Chem_comp.ID PNU _Chem_comp.Provenance PDB _Chem_comp.Name 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNU _Chem_comp.PDB_code PNU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-05-22 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNU _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H11 Cl N4 O S' _Chem_comp.Formula_weight 306.771 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1IKX _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ATCRIOJPQXDFNY-ZETCQYMHSA-N InChIKey InChI 1.03 4365 PNU CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N SMILES 'OpenEye OEToolkits' 1.5.0 4365 PNU C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4365 PNU C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2 SMILES_CANONICAL CACTVS 3.341 4365 PNU C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2 SMILES CACTVS 3.341 4365 PNU Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C SMILES ACDLabs 10.04 4365 PNU InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1 InChI InChI 1.03 4365 PNU 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 6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine 'SYSTEMATIC NAME' ACDLabs 10.04 4365 PNU 6-chloro-2-[(1S)-1-furo[3,2-d]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4365 PNU 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 C1 C1 . C . . N 0 . . . 1 yes no . . . . -9.898 . 142.887 . 172.623 . 0.816 -0.030 1.964 1 . 4365 PNU N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . -8.979 . 142.699 . 171.616 . 1.840 0.010 2.804 2 . 4365 PNU C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -7.658 . 143.029 . 171.844 . 1.639 0.001 4.118 3 . 4365 PNU C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -7.273 . 143.558 . 173.124 . 0.331 -0.050 4.604 4 . 4365 PNU C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -8.238 . 143.739 . 174.141 . -0.708 -0.091 3.694 5 . 4365 PNU N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . -9.579 . 143.372 . 173.819 . -0.436 -0.075 2.396 6 . 4365 PNU C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -11.620 . 139.718 . 176.709 . -0.589 -0.082 -4.632 7 . 4365 PNU C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -12.270 . 139.377 . 175.494 . -1.753 -0.129 -3.880 8 . 4365 PNU N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -12.494 . 140.398 . 174.602 . -1.695 -0.132 -2.563 9 . 4365 PNU C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -12.117 . 141.704 . 174.843 . -0.553 -0.082 -1.900 10 . 4365 PNU C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -11.455 . 142.078 . 176.050 . 0.645 -0.033 -2.557 11 . 4365 PNU C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . -11.223 . 141.041 . 176.976 . 0.644 -0.033 -3.953 12 . 4365 PNU C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . -10.592 . 140.946 . 178.344 . 1.666 0.009 -4.999 13 . 4365 PNU O14 O14 O14 O14 . O . . N 0 . . . 1 yes no . . . . -11.302 . 138.828 . 177.758 . -0.318 -0.070 -5.950 14 . 4365 PNU C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -10.696 . 139.641 . 178.688 . 1.007 -0.016 -6.167 15 . 4365 PNU C16 C16 C16 C16 . C . . S 0 . . . 1 no no . . . . -12.403 . 142.871 . 173.900 . -0.571 -0.084 -0.393 16 . 4365 PNU S17 S17 S17 S17 . S . . N 0 . . . 1 no no . . . . -11.601 . 142.460 . 172.299 . 1.126 -0.016 0.230 17 . 4365 PNU N18 N18 N18 N18 . N . . N 0 . . . 1 no no . . . . -6.682 . 142.848 . 170.811 . 2.712 0.044 4.993 18 . 4365 PNU CL19 CL19 CL19 CL19 . CL . . N 0 . . . 0 no no . . . . -7.904 . 144.306 . 175.565 . -2.354 -0.157 4.244 19 . 4365 PNU C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -13.948 . 143.003 . 173.715 . -1.347 1.134 0.108 20 . 4365 PNU HC4 HC4 HC4 HC4 . H . . N 0 . . . 1 no no . . . . -6.223 . 143.828 . 173.328 . 0.136 -0.059 5.666 21 . 4365 PNU HC8 HC8 HC8 HC8 . H . . N 0 . . . 1 no no . . . . -12.591 . 138.350 . 175.250 . -2.712 -0.167 -4.376 22 . 4365 PNU H11C H11C H11C CH11 . H . . N 0 . . . 0 no no . . . . -11.139 . 143.114 . 176.256 . 1.574 0.003 -2.007 23 . 4365 PNU H13C H13C H13C CH13 . H . . N 0 . . . 0 no no . . . . -10.128 . 141.709 . 178.990 . 2.736 0.052 -4.858 24 . 4365 PNU H15C H15C H15C CH15 . H . . N 0 . . . 0 no no . . . . -10.315 . 139.268 . 179.653 . 1.474 0.003 -7.141 25 . 4365 PNU H16C H16C H16C CH16 . H . . N 0 . . . 0 no no . . . . -12.012 . 143.836 . 174.298 . -1.053 -0.994 -0.037 26 . 4365 PNU H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . -5.706 . 143.091 . 170.979 . 3.618 0.080 4.648 27 . 4365 PNU H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . -6.998 . 143.345 . 169.978 . 2.558 0.037 5.951 28 . 4365 PNU H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . -14.156 . 143.854 . 173.026 . -0.865 2.045 -0.247 29 . 4365 PNU H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . -14.418 . 142.052 . 173.370 . -2.370 1.094 -0.267 30 . 4365 PNU H213 H213 H213 3H21 . H . . N 0 . . . 0 no no . . . . -14.486 . 143.099 . 174.686 . -1.361 1.133 1.198 31 . 4365 PNU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 N2 yes N 1 . 4365 PNU 2 . SING C1 N6 yes N 2 . 4365 PNU 3 . SING C1 S17 no N 3 . 4365 PNU 4 . SING N2 C3 yes N 4 . 4365 PNU 5 . DOUB C3 C4 yes N 5 . 4365 PNU 6 . SING C3 N18 no N 6 . 4365 PNU 7 . SING C4 C5 yes N 7 . 4365 PNU 8 . SING C4 HC4 no N 8 . 4365 PNU 9 . DOUB C5 N6 yes N 9 . 4365 PNU 10 . SING C5 CL19 no N 10 . 4365 PNU 11 . DOUB C7 C8 yes N 11 . 4365 PNU 12 . SING C7 C12 yes N 12 . 4365 PNU 13 . SING C7 O14 yes N 13 . 4365 PNU 14 . SING C8 N9 yes N 14 . 4365 PNU 15 . SING C8 HC8 no N 15 . 4365 PNU 16 . DOUB N9 C10 yes N 16 . 4365 PNU 17 . SING C10 C11 yes N 17 . 4365 PNU 18 . SING C10 C16 no N 18 . 4365 PNU 19 . DOUB C11 C12 yes N 19 . 4365 PNU 20 . SING C11 H11C no N 20 . 4365 PNU 21 . SING C12 C13 yes N 21 . 4365 PNU 22 . DOUB C13 C15 yes N 22 . 4365 PNU 23 . SING C13 H13C no N 23 . 4365 PNU 24 . SING O14 C15 yes N 24 . 4365 PNU 25 . SING C15 H15C no N 25 . 4365 PNU 26 . SING C16 S17 no N 26 . 4365 PNU 27 . SING C16 C21 no N 27 . 4365 PNU 28 . SING C16 H16C no N 28 . 4365 PNU 29 . SING N18 H181 no N 29 . 4365 PNU 30 . SING N18 H182 no N 30 . 4365 PNU 31 . SING C21 H211 no N 31 . 4365 PNU 32 . SING C21 H212 no N 32 . 4365 PNU 33 . SING C21 H213 no N 33 . 4365 PNU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 4365 _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 stromelysin [U-15N] . . 1 $stromelysin . . 0.9 . . mM . . . . 4365 1 2 PNU-107859 . . . 2 $PNU . . 0.9 . . mM . . . . 4365 1 3 imidazole [U-2H] . . . . . . 10 . . mM . . . . 4365 1 4 CaCl2 . . . . . . . 2.5 . . mM . . . . 4365 1 5 ZnCl2 . . . . . . . 5 . . uM . . . . 4365 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions _Sample_condition_list.Entry_ID 4365 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . n/a 4365 1 temperature 300 . K 4365 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 4365 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4365 _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 Bruker AMX . 600 . . . 4365 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 4365 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer . . . . . . . . . . . . . . . . 4365 1 2 '15N R1' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer . . . . . . . . . . . . . . . . 4365 1 3 '15N R2' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer . . . . . . . . . . . . . . . . 4365 1 4 '15N-1H NOE' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer . . . . . . . . . . . . . . . . 4365 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 4365 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer _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 4365 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N R1' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer _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 4365 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N R2' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer _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 4365 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N-1H NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer _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_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 4365 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $conditions _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description 'Simple relative intensities with and without NOE effect' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample . 4365 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . . . 2 2 LYS . . . . . . 2 2 LYS . . . 0.82 0.04 . . . . . . . . . . 4365 1 2 . . . 3 3 TRP . . . . . . 3 3 TRP . . . 0.7 0.05 . . . . . . . . . . 4365 1 3 . . . 5 5 LYS . . . . . . 5 5 LYS . . . 0.59 0.03 . . . . . . . . . . 4365 1 4 . . . 6 6 THR . . . . . . 6 6 THR . . . 0.67 0.04 . . . . . . . . . . 4365 1 5 . . . 7 7 HIS . . . . . . 7 7 HIS . . . 0.82 0.04 . . . . . . . . . . 4365 1 6 . . . 8 8 LEU . . . . . . 8 8 LEU . . . 0.86 0.11 . . . . . . . . . . 4365 1 7 . . . 9 9 THR . . . . . . 9 9 THR . . . 0.92 0.05 . . . . . . . . . . 4365 1 8 . . . 10 10 TYR . . . . . . 10 10 TYR . . . 0.91 0.05 . . . . . . . . . . 4365 1 9 . . . 11 11 ARG . . . . . . 11 11 ARG . . . 0.89 0.04 . . . . . . . . . . 4365 1 10 . . . 12 12 ILE . . . . . . 12 12 ILE . . . 0.83 0.06 . . . . . . . . . . 4365 1 11 . . . 13 13 VAL . . . . . . 13 13 VAL . . . 0.83 0.04 . . . . . . . . . . 4365 1 12 . . . 14 14 ASN . . . . . . 14 14 ASN . . . 0.84 0.04 . . . . . . . . . . 4365 1 13 . . . 15 15 TYR . . . . . . 15 15 TYR . . . 0.84 0.04 . . . . . . . . . . 4365 1 14 . . . 18 18 ASP . . . . . . 18 18 ASP . . . 0.89 0.04 . . . . . . . . . . 4365 1 15 . . . 19 19 LEU . . . . . . 19 19 LEU . . . 0.84 0.04 . . . . . . . . . . 4365 1 16 . . . 21 21 LYS . . . . . . 21 21 LYS . . . 0.85 0.04 . . . . . . . . . . 4365 1 17 . . . 22 22 ASP . . . . . . 22 22 ASP . . . 0.84 0.04 . . . . . . . . . . 4365 1 18 . . . 23 23 ALA . . . . . . 23 23 ALA . . . 0.81 0.04 . . . . . . . . . . 4365 1 19 . . . 24 24 VAL . . . . . . 24 24 VAL . . . 0.89 0.04 . . . . . . . . . . 4365 1 20 . . . 25 25 ASP . . . . . . 25 25 ASP . . . 0.81 0.05 . . . . . . . . . . 4365 1 21 . . . 26 26 SER . . . . . . 26 26 SER . . . 0.77 0.04 . . . . . . . . . . 4365 1 22 . . . 27 27 ALA . . . . . . 27 27 ALA . . . 0.82 0.04 . . . . . . . . . . 4365 1 23 . . . 28 28 VAL . . . . . . 28 28 VAL . . . 0.81 0.05 . . . . . . . . . . 4365 1 24 . . . 29 29 GLU . . . . . . 29 29 GLU . . . 0.82 0.04 . . . . . . . . . . 4365 1 25 . . . 30 30 LYS . . . . . . 30 30 LYS . . . 0.86 0.08 . . . . . . . . . . 4365 1 26 . . . 31 31 ALA . . . . . . 31 31 ALA . . . 0.81 0.06 . . . . . . . . . . 4365 1 27 . . . 32 32 LEU . . . . . . 32 32 LEU . . . 0.8 0.04 . . . . . . . . . . 4365 1 28 . . . 33 33 LYS . . . . . . 33 33 LYS . . . 0.85 0.06 . . . . . . . . . . 4365 1 29 . . . 34 34 VAL . . . . . . 34 34 VAL . . . 0.88 0.09 . . . . . . . . . . 4365 1 30 . . . 35 35 TRP . . . . . . 35 35 TRP . . . 0.88 0.04 . . . . . . . . . . 4365 1 31 . . . 36 36 GLU . . . . . . 36 36 GLU . . . 0.85 0.04 . . . . . . . . . . 4365 1 32 . . . 37 37 GLU . . . . . . 37 37 GLU . . . 0.87 0.04 . . . . . . . . . . 4365 1 33 . . . 38 38 VAL . . . . . . 38 38 VAL . . . 0.83 0.04 . . . . . . . . . . 4365 1 34 . . . 39 39 THR . . . . . . 39 39 THR . . . 0.81 0.04 . . . . . . . . . . 4365 1 35 . . . 41 41 LEU . . . . . . 41 41 LEU . . . 0.85 0.05 . . . . . . . . . . 4365 1 36 . . . 42 42 THR . . . . . . 42 42 THR . . . 0.77 0.04 . . . . . . . . . . 4365 1 37 . . . 43 43 PHE . . . . . . 43 43 PHE . . . 0.81 0.04 . . . . . . . . . . 4365 1 38 . . . 44 44 SER . . . . . . 44 44 SER . . . 0.86 0.08 . . . . . . . . . . 4365 1 39 . . . 45 45 ARG . . . . . . 45 45 ARG . . . 0.76 0.04 . . . . . . . . . . 4365 1 40 . . . 46 46 LEU . . . . . . 46 46 LEU . . . 0.85 0.05 . . . . . . . . . . 4365 1 41 . . . 47 47 TYR . . . . . . 47 47 TYR . . . 0.83 0.04 . . . . . . . . . . 4365 1 42 . . . 48 48 GLU . . . . . . 48 48 GLU . . . 0.79 0.04 . . . . . . . . . . 4365 1 43 . . . 49 49 GLY . . . . . . 49 49 GLY . . . 0.81 0.04 . . . . . . . . . . 4365 1 44 . . . 50 50 GLU . . . . . . 50 50 GLU . . . 0.83 0.04 . . . . . . . . . . 4365 1 45 . . . 51 51 ALA . . . . . . 51 51 ALA . . . 0.85 0.04 . . . . . . . . . . 4365 1 46 . . . 53 53 ILE . . . . . . 53 53 ILE . . . 0.83 0.02 . . . . . . . . . . 4365 1 47 . . . 54 54 MET . . . . . . 54 54 MET . . . 0.83 0.04 . . . . . . . . . . 4365 1 48 . . . 55 55 ILE . . . . . . 55 55 ILE . . . 0.82 0.04 . . . . . . . . . . 4365 1 49 . . . 56 56 SER . . . . . . 56 56 SER . . . 0.86 0.07 . . . . . . . . . . 4365 1 50 . . . 57 57 PHE . . . . . . 57 57 PHE . . . 0.88 0.11 . . . . . . . . . . 4365 1 51 . . . 58 58 ALA . . . . . . 58 58 ALA . . . 0.83 0.1 . . . . . . . . . . 4365 1 52 . . . 59 59 VAL . . . . . . 59 59 VAL . . . 0.83 0.06 . . . . . . . . . . 4365 1 53 . . . 60 60 ARG . . . . . . 60 60 ARG . . . 0.9 0.04 . . . . . . . . . . 4365 1 54 . . . 61 61 GLU . . . . . . 61 61 GLU . . . 0.79 0.04 . . . . . . . . . . 4365 1 55 . . . 62 62 HIS . . . . . . 62 62 HIS . . . 0.93 0.06 . . . . . . . . . . 4365 1 56 . . . 63 63 GLY . . . . . . 63 63 GLY . . . 0.81 0.06 . . . . . . . . . . 4365 1 57 . . . 64 64 ASP . . . . . . 64 64 ASP . . . 0.83 0.04 . . . . . . . . . . 4365 1 58 . . . 65 65 PHE . . . . . . 65 65 PHE . . . 0.83 0.03 . . . . . . . . . . 4365 1 59 . . . 66 66 TYR . . . . . . 66 66 TYR . . . 0.76 0.04 . . . . . . . . . . 4365 1 60 . . . 70 70 GLY . . . . . . 70 70 GLY . . . 0.85 0.04 . . . . . . . . . . 4365 1 61 . . . 72 72 GLY . . . . . . 72 72 GLY . . . 0.9 0.08 . . . . . . . . . . 4365 1 62 . . . 73 73 ASN . . . . . . 73 73 ASN . . . 0.85 0.04 . . . . . . . . . . 4365 1 63 . . . 74 74 VAL . . . . . . 74 74 VAL . . . 0.84 0.04 . . . . . . . . . . 4365 1 64 . . . 75 75 LEU . . . . . . 75 75 LEU . . . 0.99 0.1 . . . . . . . . . . 4365 1 65 . . . 76 76 ALA . . . . . . 76 76 ALA . . . 0.8 0.04 . . . . . . . . . . 4365 1 66 . . . 77 77 HIS . . . . . . 77 77 HIS . . . 0.87 0.06 . . . . . . . . . . 4365 1 67 . . . 78 78 ALA . . . . . . 78 78 ALA . . . 0.82 0.04 . . . . . . . . . . 4365 1 68 . . . 79 79 TYR . . . . . . 79 79 TYR . . . 0.92 0.05 . . . . . . . . . . 4365 1 69 . . . 80 80 ALA . . . . . . 80 80 ALA . . . 0.82 0.04 . . . . . . . . . . 4365 1 70 . . . 82 82 GLY . . . . . . 82 82 GLY . . . 0.95 0.07 . . . . . . . . . . 4365 1 71 . . . 84 84 GLY . . . . . . 84 84 GLY . . . 0.81 0.04 . . . . . . . . . . 4365 1 72 . . . 85 85 ILE . . . . . . 85 85 ILE . . . 0.79 0.1 . . . . . . . . . . 4365 1 73 . . . 86 86 ASN . . . . . . 86 86 ASN . . . 0.89 0.04 . . . . . . . . . . 4365 1 74 . . . 87 87 GLY . . . . . . 87 87 GLY . . . 0.84 0.07 . . . . . . . . . . 4365 1 75 . . . 88 88 ASP . . . . . . 88 88 ASP . . . 0.81 0.05 . . . . . . . . . . 4365 1 76 . . . 89 89 ALA . . . . . . 89 89 ALA . . . 0.83 0.04 . . . . . . . . . . 4365 1 77 . . . 90 90 HIS . . . . . . 90 90 HIS . . . 0.82 0.06 . . . . . . . . . . 4365 1 78 . . . 91 91 PHE . . . . . . 91 91 PHE . . . 0.87 0.13 . . . . . . . . . . 4365 1 79 . . . 92 92 ASP . . . . . . 92 92 ASP . . . 0.85 0.07 . . . . . . . . . . 4365 1 80 . . . 93 93 ASP . . . . . . 93 93 ASP . . . 0.85 0.04 . . . . . . . . . . 4365 1 81 . . . 94 94 ASP . . . . . . 94 94 ASP . . . 0.82 0.06 . . . . . . . . . . 4365 1 82 . . . 95 95 GLU . . . . . . 95 95 GLU . . . 0.87 0.04 . . . . . . . . . . 4365 1 83 . . . 96 96 GLN . . . . . . 96 96 GLN . . . 0.83 0.04 . . . . . . . . . . 4365 1 84 . . . 97 97 TRP . . . . . . 97 97 TRP . . . 0.89 0.04 . . . . . . . . . . 4365 1 85 . . . 98 98 THR . . . . . . 98 98 THR . . . 0.87 0.17 . . . . . . . . . . 4365 1 86 . . . 99 99 LYS . . . . . . 99 99 LYS . . . 0.8 0.05 . . . . . . . . . . 4365 1 87 . . . 100 100 ASP . . . . . . 100 100 ASP . . . 0.74 0.04 . . . . . . . . . . 4365 1 88 . . . 103 103 GLY . . . . . . 103 103 GLY . . . 0.61 0.03 . . . . . . . . . . 4365 1 89 . . . 104 104 THR . . . . . . 104 104 THR . . . 0.72 0.04 . . . . . . . . . . 4365 1 90 . . . 106 106 LEU . . . . . . 106 106 LEU . . . 0.72 0.11 . . . . . . . . . . 4365 1 91 . . . 107 107 PHE . . . . . . 107 107 PHE . . . 0.78 0.05 . . . . . . . . . . 4365 1 92 . . . 108 108 LEU . . . . . . 108 108 LEU . . . 0.78 0.04 . . . . . . . . . . 4365 1 93 . . . 109 109 VAL . . . . . . 109 109 VAL . . . 0.64 0.05 . . . . . . . . . . 4365 1 94 . . . 110 110 ALA . . . . . . 110 110 ALA . . . 0.92 0.08 . . . . . . . . . . 4365 1 95 . . . 111 111 ALA . . . . . . 111 111 ALA . . . 0.81 0.04 . . . . . . . . . . 4365 1 96 . . . 112 112 HIS . . . . . . 112 112 HIS . . . 0.8 0.04 . . . . . . . . . . 4365 1 97 . . . 113 113 GLU . . . . . . 113 113 GLU . . . 0.87 0.1 . . . . . . . . . . 4365 1 98 . . . 114 114 ILE . . . . . . 114 114 ILE . . . 0.87 0.06 . . . . . . . . . . 4365 1 99 . . . 115 115 GLY . . . . . . 115 115 GLY . . . 0.86 0.04 . . . . . . . . . . 4365 1 100 . . . 116 116 HIS . . . . . . 116 116 HIS . . . 0.92 0.05 . . . . . . . . . . 4365 1 101 . . . 117 117 SER . . . . . . 117 117 SER . . . 0.81 0.05 . . . . . . . . . . 4365 1 102 . . . 118 118 LEU . . . . . . 118 118 LEU . . . 0.84 0.04 . . . . . . . . . . 4365 1 103 . . . 119 119 GLY . . . . . . 119 119 GLY . . . 0.88 0.05 . . . . . . . . . . 4365 1 104 . . . 120 120 LEU . . . . . . 120 120 LEU . . . 0.89 0.06 . . . . . . . . . . 4365 1 105 . . . 121 121 PHE . . . . . . 121 121 PHE . . . 0.81 0.06 . . . . . . . . . . 4365 1 106 . . . 122 122 HIS . . . . . . 122 122 HIS . . . 0.93 0.09 . . . . . . . . . . 4365 1 107 . . . 123 123 SER . . . . . . 123 123 SER . . . 0.81 0.02 . . . . . . . . . . 4365 1 108 . . . 125 125 ASN . . . . . . 125 125 ASN . . . 0.81 0.03 . . . . . . . . . . 4365 1 109 . . . 126 126 THR . . . . . . 126 126 THR . . . 0.77 0.04 . . . . . . . . . . 4365 1 110 . . . 127 127 GLU . . . . . . 127 127 GLU . . . 0.81 0.05 . . . . . . . . . . 4365 1 111 . . . 128 128 ALA . . . . . . 128 128 ALA . . . 0.82 0.04 . . . . . . . . . . 4365 1 112 . . . 129 129 LEU . . . . . . 129 129 LEU . . . 0.8 0.08 . . . . . . . . . . 4365 1 113 . . . 130 130 MET . . . . . . 130 130 MET . . . 0.85 0.19 . . . . . . . . . . 4365 1 114 . . . 131 131 TYR . . . . . . 131 131 TYR . . . 0.89 0.04 . . . . . . . . . . 4365 1 115 . . . 133 133 LEU . . . . . . 133 133 LEU . . . 0.75 0.04 . . . . . . . . . . 4365 1 116 . . . 136 136 SER . . . . . . 136 136 SER . . . 0.77 0.09 . . . . . . . . . . 4365 1 117 . . . 137 137 LEU . . . . . . 137 137 LEU . . . 0.71 0.04 . . . . . . . . . . 4365 1 118 . . . 138 138 THR . . . . . . 138 138 THR . . . 0.7 0.03 . . . . . . . . . . 4365 1 119 . . . 140 140 LEU . . . . . . 140 140 LEU . . . 0.79 0.04 . . . . . . . . . . 4365 1 120 . . . 141 141 THR . . . . . . 141 141 THR . . . 0.6 0.03 . . . . . . . . . . 4365 1 121 . . . 142 142 ARG . . . . . . 142 142 ARG . . . 0.6 0.04 . . . . . . . . . . 4365 1 122 . . . 143 143 PHE . . . . . . 143 143 PHE . . . 0.63 0.03 . . . . . . . . . . 4365 1 123 . . . 144 144 ARG . . . . . . 144 144 ARG . . . 0.67 0.03 . . . . . . . . . . 4365 1 124 . . . 145 145 LEU . . . . . . 145 145 LEU . . . 0.7 0.05 . . . . . . . . . . 4365 1 125 . . . 146 146 SER . . . . . . 146 146 SER . . . 0.87 0.07 . . . . . . . . . . 4365 1 126 . . . 147 147 GLN . . . . . . 147 147 GLN . . . 0.86 0.08 . . . . . . . . . . 4365 1 127 . . . 148 148 ASP . . . . . . 148 148 ASP . . . 0.86 0.04 . . . . . . . . . . 4365 1 128 . . . 149 149 ASP . . . . . . 149 149 ASP . . . 0.85 0.04 . . . . . . . . . . 4365 1 129 . . . 150 150 ILE . . . . . . 150 150 ILE . . . 0.77 0.04 . . . . . . . . . . 4365 1 130 . . . 151 151 ASN . . . . . . 151 151 ASN . . . 0.83 0.04 . . . . . . . . . . 4365 1 131 . . . 152 152 GLY . . . . . . 152 152 GLY . . . 0.79 0.04 . . . . . . . . . . 4365 1 132 . . . 153 153 ILE . . . . . . 153 153 ILE . . . 0.79 0.06 . . . . . . . . . . 4365 1 133 . . . 154 154 GLN . . . . . . 154 154 GLN . . . 0.82 0.07 . . . . . . . . . . 4365 1 134 . . . 155 155 SER . . . . . . 155 155 SER . . . 0.87 0.05 . . . . . . . . . . 4365 1 135 . . . 156 156 LEU . . . . . . 156 156 LEU . . . 0.99 0.08 . . . . . . . . . . 4365 1 136 . . . 157 157 TYR . . . . . . 157 157 TYR . . . 0.95 0.07 . . . . . . . . . . 4365 1 137 . . . 158 158 GLY . . . . . . 158 158 GLY . . . 0.87 0.04 . . . . . . . . . . 4365 1 138 . . . 162 162 ASP . . . . . . 162 162 ASP . . . 0.43 0.02 . . . . . . . . . . 4365 1 139 . . . 163 163 SER . . . . . . 163 163 SER . . . 0.1 0.01 . . . . . . . . . . 4365 1 140 . . . 165 165 GLU . . . . . . 165 165 GLU . . . -1.04 -0.02 . . . . . . . . . . 4365 1 141 . . . 166 166 THR . . . . . . 166 166 THR . . . -1.61 -0.03 . . . . . . . . . . 4365 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_label _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_label _Heteronucl_T1_list.Entry_ID 4365 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $conditions _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample . 4365 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LYS N . . 1.14 0.06 . . . . . 4365 1 2 . 1 1 3 3 TRP N . . 1.09 0.06 . . . . . 4365 1 3 . 1 1 5 5 LYS N . . 1.02 0.05 . . . . . 4365 1 4 . 1 1 6 6 THR N . . 1.05 0.05 . . . . . 4365 1 5 . 1 1 7 7 HIS N . . 1.12 0.06 . . . . . 4365 1 6 . 1 1 8 8 LEU N . . 1.09 0.05 . . . . . 4365 1 7 . 1 1 9 9 THR N . . 1.14 0.06 . . . . . 4365 1 8 . 1 1 10 10 TYR N . . 1.17 0.06 . . . . . 4365 1 9 . 1 1 11 11 ARG N . . 1.16 0.06 . . . . . 4365 1 10 . 1 1 12 12 ILE N . . 1.13 0.06 . . . . . 4365 1 11 . 1 1 13 13 VAL N . . 1.19 0.06 . . . . . 4365 1 12 . 1 1 14 14 ASN N . . 1.16 0.06 . . . . . 4365 1 13 . 1 1 15 15 TYR N . . 1.06 0.05 . . . . . 4365 1 14 . 1 1 18 18 ASP N . . 1.2 0.06 . . . . . 4365 1 15 . 1 1 19 19 LEU N . . 1.2 0.06 . . . . . 4365 1 16 . 1 1 21 21 LYS N . . 1.08 0.02 . . . . . 4365 1 17 . 1 1 22 22 ASP N . . 1.13 0.06 . . . . . 4365 1 18 . 1 1 23 23 ALA N . . 1.13 0.06 . . . . . 4365 1 19 . 1 1 24 24 VAL N . . 1.13 0.06 . . . . . 4365 1 20 . 1 1 25 25 ASP N . . 1.15 0.06 . . . . . 4365 1 21 . 1 1 26 26 SER N . . 1.11 0.06 . . . . . 4365 1 22 . 1 1 27 27 ALA N . . 1.2 0.06 . . . . . 4365 1 23 . 1 1 28 28 VAL N . . 1.1 0.06 . . . . . 4365 1 24 . 1 1 29 29 GLU N . . 1.17 0.06 . . . . . 4365 1 25 . 1 1 30 30 LYS N . . 1.15 0.06 . . . . . 4365 1 26 . 1 1 31 31 ALA N . . 1.22 0.02 . . . . . 4365 1 27 . 1 1 32 32 LEU N . . 1.14 0.06 . . . . . 4365 1 28 . 1 1 33 33 LYS N . . 1.15 0.06 . . . . . 4365 1 29 . 1 1 34 34 VAL N . . 1.14 0.06 . . . . . 4365 1 30 . 1 1 35 35 TRP N . . 1.12 0.06 . . . . . 4365 1 31 . 1 1 36 36 GLU N . . 1.12 0.06 . . . . . 4365 1 32 . 1 1 37 37 GLU N . . 1.08 0.05 . . . . . 4365 1 33 . 1 1 38 38 VAL N . . 1.11 0.06 . . . . . 4365 1 34 . 1 1 39 39 THR N . . 1.21 0.06 . . . . . 4365 1 35 . 1 1 41 41 LEU N . . 1.19 0.06 . . . . . 4365 1 36 . 1 1 42 42 THR N . . 1.16 0.06 . . . . . 4365 1 37 . 1 1 43 43 PHE N . . 1.17 0.06 . . . . . 4365 1 38 . 1 1 44 44 SER N . . 1.12 0.06 . . . . . 4365 1 39 . 1 1 45 45 ARG N . . 1.11 0.06 . . . . . 4365 1 40 . 1 1 46 46 LEU N . . 1.15 0.06 . . . . . 4365 1 41 . 1 1 47 47 TYR N . . 1.2 0.06 . . . . . 4365 1 42 . 1 1 48 48 GLU N . . 1.06 0.05 . . . . . 4365 1 43 . 1 1 49 49 GLY N . . 1.04 0.05 . . . . . 4365 1 44 . 1 1 50 50 GLU N . . 1.1 0.06 . . . . . 4365 1 45 . 1 1 51 51 ALA N . . 1 0.05 . . . . . 4365 1 46 . 1 1 53 53 ILE N . . 1.09 0.07 . . . . . 4365 1 47 . 1 1 54 54 MET N . . 1.13 0.06 . . . . . 4365 1 48 . 1 1 55 55 ILE N . . 1.17 0.06 . . . . . 4365 1 49 . 1 1 56 56 SER N . . 1.22 0.06 . . . . . 4365 1 50 . 1 1 57 57 PHE N . . 1.15 0.06 . . . . . 4365 1 51 . 1 1 58 58 ALA N . . 1.14 0.06 . . . . . 4365 1 52 . 1 1 59 59 VAL N . . 1.14 0.06 . . . . . 4365 1 53 . 1 1 60 60 ARG N . . 1.14 0.06 . . . . . 4365 1 54 . 1 1 61 61 GLU N . . 1.13 0.06 . . . . . 4365 1 55 . 1 1 62 62 HIS N . . 1.14 0.06 . . . . . 4365 1 56 . 1 1 63 63 GLY N . . 1.2 0.07 . . . . . 4365 1 57 . 1 1 64 64 ASP N . . 1.09 0.08 . . . . . 4365 1 58 . 1 1 65 65 PHE N . . 1.08 0.07 . . . . . 4365 1 59 . 1 1 66 66 TYR N . . 1.13 0.06 . . . . . 4365 1 60 . 1 1 70 70 GLY N . . 1.17 0.06 . . . . . 4365 1 61 . 1 1 72 72 GLY N . . 1.13 0.06 . . . . . 4365 1 62 . 1 1 73 73 ASN N . . 1.16 0.06 . . . . . 4365 1 63 . 1 1 74 74 VAL N . . 1.08 0.05 . . . . . 4365 1 64 . 1 1 75 75 LEU N . . 1.18 0.06 . . . . . 4365 1 65 . 1 1 76 76 ALA N . . 1.17 0.06 . . . . . 4365 1 66 . 1 1 77 77 HIS N . . 1.15 0.06 . . . . . 4365 1 67 . 1 1 78 78 ALA N . . 1.14 0.06 . . . . . 4365 1 68 . 1 1 79 79 TYR N . . 1.14 0.06 . . . . . 4365 1 69 . 1 1 80 80 ALA N . . 1.15 0.06 . . . . . 4365 1 70 . 1 1 82 82 GLY N . . 1.22 0.06 . . . . . 4365 1 71 . 1 1 84 84 GLY N . . 1.18 0.06 . . . . . 4365 1 72 . 1 1 85 85 ILE N . . 1.17 0.06 . . . . . 4365 1 73 . 1 1 86 86 ASN N . . 1.27 0.06 . . . . . 4365 1 74 . 1 1 87 87 GLY N . . 1.17 0.04 . . . . . 4365 1 75 . 1 1 88 88 ASP N . . 1.23 0.06 . . . . . 4365 1 76 . 1 1 89 89 ALA N . . 1.15 0.06 . . . . . 4365 1 77 . 1 1 90 90 HIS N . . 1.14 0.06 . . . . . 4365 1 78 . 1 1 91 91 PHE N . . 1.22 0.06 . . . . . 4365 1 79 . 1 1 92 92 ASP N . . 1.16 0.06 . . . . . 4365 1 80 . 1 1 93 93 ASP N . . 1.2 0.06 . . . . . 4365 1 81 . 1 1 94 94 ASP N . . 1.23 0.06 . . . . . 4365 1 82 . 1 1 95 95 GLU N . . 1.22 0.03 . . . . . 4365 1 83 . 1 1 96 96 GLN N . . 1.16 0.06 . . . . . 4365 1 84 . 1 1 97 97 TRP N . . 1.14 0.06 . . . . . 4365 1 85 . 1 1 98 98 THR N . . 1.18 0.06 . . . . . 4365 1 86 . 1 1 99 99 LYS N . . 0.99 0.06 . . . . . 4365 1 87 . 1 1 100 100 ASP N . . 1.2 0.03 . . . . . 4365 1 88 . 1 1 103 103 GLY N . . 1.17 0.06 . . . . . 4365 1 89 . 1 1 104 104 THR N . . 1.1 0.04 . . . . . 4365 1 90 . 1 1 106 106 LEU N . . 1.24 0.06 . . . . . 4365 1 91 . 1 1 107 107 PHE N . . 1.14 0.06 . . . . . 4365 1 92 . 1 1 108 108 LEU N . . 1.22 0.06 . . . . . 4365 1 93 . 1 1 109 109 VAL N . . 1.15 0.04 . . . . . 4365 1 94 . 1 1 110 110 ALA N . . 1.23 0.02 . . . . . 4365 1 95 . 1 1 111 111 ALA N . . 1.21 0.06 . . . . . 4365 1 96 . 1 1 112 112 HIS N . . 1.15 0.06 . . . . . 4365 1 97 . 1 1 113 113 GLU N . . 1.2 0.06 . . . . . 4365 1 98 . 1 1 114 114 ILE N . . 1.14 0.03 . . . . . 4365 1 99 . 1 1 115 115 GLY N . . 1.17 0.03 . . . . . 4365 1 100 . 1 1 116 116 HIS N . . 1.18 0.06 . . . . . 4365 1 101 . 1 1 117 117 SER N . . 1.15 0.06 . . . . . 4365 1 102 . 1 1 118 118 LEU N . . 1.17 0.06 . . . . . 4365 1 103 . 1 1 119 119 GLY N . . 1.14 0.06 . . . . . 4365 1 104 . 1 1 120 120 LEU N . . 1.21 0.06 . . . . . 4365 1 105 . 1 1 121 121 PHE N . . 1.04 0.05 . . . . . 4365 1 106 . 1 1 122 122 HIS N . . 1.06 0.05 . . . . . 4365 1 107 . 1 1 123 123 SER N . . 1.11 0.04 . . . . . 4365 1 108 . 1 1 125 125 ASN N . . 0.92 0.02 . . . . . 4365 1 109 . 1 1 126 126 THR N . . 1.13 0.06 . . . . . 4365 1 110 . 1 1 127 127 GLU N . . 1.22 0.06 . . . . . 4365 1 111 . 1 1 128 128 ALA N . . 1.2 0.06 . . . . . 4365 1 112 . 1 1 129 129 LEU N . . 1.12 0.06 . . . . . 4365 1 113 . 1 1 130 130 MET N . . 1.14 0.06 . . . . . 4365 1 114 . 1 1 131 131 TYR N . . 1.23 0.06 . . . . . 4365 1 115 . 1 1 133 133 LEU N . . 1.1 0.06 . . . . . 4365 1 116 . 1 1 136 136 SER N . . 1.21 0.06 . . . . . 4365 1 117 . 1 1 137 137 LEU N . . 1.1 0.05 . . . . . 4365 1 118 . 1 1 138 138 THR N . . 1.08 0.05 . . . . . 4365 1 119 . 1 1 140 140 LEU N . . 1.07 0.06 . . . . . 4365 1 120 . 1 1 141 141 THR N . . 1.18 0.06 . . . . . 4365 1 121 . 1 1 142 142 ARG N . . 1.19 0.02 . . . . . 4365 1 122 . 1 1 143 143 PHE N . . 1.1 0.06 . . . . . 4365 1 123 . 1 1 144 144 ARG N . . 1.11 0.06 . . . . . 4365 1 124 . 1 1 145 145 LEU N . . 1.13 0.04 . . . . . 4365 1 125 . 1 1 146 146 SER N . . 1.1 0.05 . . . . . 4365 1 126 . 1 1 147 147 GLN N . . 1.21 0.06 . . . . . 4365 1 127 . 1 1 148 148 ASP N . . 1.18 0.06 . . . . . 4365 1 128 . 1 1 149 149 ASP N . . 1.2 0.06 . . . . . 4365 1 129 . 1 1 150 150 ILE N . . 1.22 0.06 . . . . . 4365 1 130 . 1 1 151 151 ASN N . . 1.2 0.06 . . . . . 4365 1 131 . 1 1 152 152 GLY N . . 1.22 0.06 . . . . . 4365 1 132 . 1 1 153 153 ILE N . . 1.23 0.06 . . . . . 4365 1 133 . 1 1 154 154 GLN N . . 1.23 0.06 . . . . . 4365 1 134 . 1 1 155 155 SER N . . 1.16 0.06 . . . . . 4365 1 135 . 1 1 156 156 LEU N . . 1.17 0.06 . . . . . 4365 1 136 . 1 1 157 157 TYR N . . 1.09 0.05 . . . . . 4365 1 137 . 1 1 158 158 GLY N . . 1.11 0.06 . . . . . 4365 1 138 . 1 1 162 162 ASP N . . 1.1 0.05 . . . . . 4365 1 139 . 1 1 163 163 SER N . . 1.16 0.06 . . . . . 4365 1 140 . 1 1 165 165 GLU N . . 1.1 0.05 . . . . . 4365 1 141 . 1 1 166 166 THR N . . 0.82 0.04 . . . . . 4365 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relaxation_label _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relaxation_label _Heteronucl_T2_list.Entry_ID 4365 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $conditions _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample . 4365 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LYS N . . 13 0.7 . . . . . . . 4365 1 2 . 1 1 3 3 TRP N . . 13.1 0.7 0.9 0.8 . . . . . 4365 1 3 . 1 1 5 5 LYS N . . 11.7 0.6 0.7 0.7 . . . . . 4365 1 4 . 1 1 6 6 THR N . . 12.5 0.6 0.9 0.7 . . . . . 4365 1 5 . 1 1 7 7 HIS N . . 14.2 0.7 . . . . . . . 4365 1 6 . 1 1 8 8 LEU N . . 12 0.6 . . . . . . . 4365 1 7 . 1 1 9 9 THR N . . 13.7 0.7 . . . . . . . 4365 1 8 . 1 1 10 10 TYR N . . 12.6 0.7 . . . . . . . 4365 1 9 . 1 1 11 11 ARG N . . 14.2 0.7 0.9 0.9 . . . . . 4365 1 10 . 1 1 12 12 ILE N . . 14 0.8 1.1 0.9 . . . . . 4365 1 11 . 1 1 13 13 VAL N . . 13.9 0.7 . . . . . . . 4365 1 12 . 1 1 14 14 ASN N . . 14.7 0.7 1.4 0.9 . . . . . 4365 1 13 . 1 1 15 15 TYR N . . 13.2 0.7 1.1 0.8 . . . . . 4365 1 14 . 1 1 18 18 ASP N . . 15.6 0.8 1.9 1 . . . . . 4365 1 15 . 1 1 19 19 LEU N . . 14.3 0.7 . . . . . . . 4365 1 16 . 1 1 21 21 LYS N . . 15.1 0.4 2.8 0.4 . . . . . 4365 1 17 . 1 1 22 22 ASP N . . 14 0.7 1.1 0.9 . . . . . 4365 1 18 . 1 1 23 23 ALA N . . 14.9 0.7 2 1 . . . . . 4365 1 19 . 1 1 24 24 VAL N . . 14.6 0.7 1.7 1 . . . . . 4365 1 20 . 1 1 25 25 ASP N . . 11.9 0.6 . . . . . . . 4365 1 21 . 1 1 26 26 SER N . . 14 0.7 1.2 0.9 . . . . . 4365 1 22 . 1 1 27 27 ALA N . . 14.9 0.7 1.1 0.9 . . . . . 4365 1 23 . 1 1 28 28 VAL N . . 13.5 0.7 . . . . . . . 4365 1 24 . 1 1 29 29 GLU N . . 15.4 0.8 2.1 1 . . . . . 4365 1 25 . 1 1 30 30 LYS N . . 16 0.8 2.8 1 . . . . . 4365 1 26 . 1 1 31 31 ALA N . . 15.9 0.4 1.9 0.4 . . . . . 4365 1 27 . 1 1 32 32 LEU N . . 14 0.7 0.9 0.9 . . . . . 4365 1 28 . 1 1 33 33 LYS N . . 14.7 0.7 1.5 1 . . . . . 4365 1 29 . 1 1 34 34 VAL N . . 15.6 0.8 2.6 1 . . . . . 4365 1 30 . 1 1 35 35 TRP N . . 15 0.7 2.1 1 . . . . . 4365 1 31 . 1 1 36 36 GLU N . . 14.8 0.7 1.9 1 . . . . . 4365 1 32 . 1 1 37 37 GLU N . . 14.8 0.7 2.4 1 . . . . . 4365 1 33 . 1 1 38 38 VAL N . . 15.1 0.8 2.4 1 . . . . . 4365 1 34 . 1 1 39 39 THR N . . 14.4 0.7 . . . . . . . 4365 1 35 . 1 1 41 41 LEU N . . 14.6 0.7 1 0.8 . . . . . 4365 1 36 . 1 1 42 42 THR N . . 12.8 0.6 . . . . . . . 4365 1 37 . 1 1 43 43 PHE N . . 13.6 0.7 . . . . . . . 4365 1 38 . 1 1 44 44 SER N . . 13.9 0.7 1 0.9 . . . . . 4365 1 39 . 1 1 45 45 ARG N . . 12.7 0.6 . . . . . . . 4365 1 40 . 1 1 46 46 LEU N . . 13 0.7 . . . . . . . 4365 1 41 . 1 1 47 47 TYR N . . 15 0.7 1.2 0.9 . . . . . 4365 1 42 . 1 1 48 48 GLU N . . 14.3 0.7 2.1 0.9 . . . . . 4365 1 43 . 1 1 49 49 GLY N . . 13.5 0.7 1.6 0.9 . . . . . 4365 1 44 . 1 1 50 50 GLU N . . 13.9 0.7 1.3 0.9 . . . . . 4365 1 45 . 1 1 51 51 ALA N . . 13.2 0.7 1.7 0.9 . . . . . 4365 1 46 . 1 1 53 53 ILE N . . 14 0.9 1.5 1.1 . . . . . 4365 1 47 . 1 1 54 54 MET N . . 14.1 0.7 1.2 0.9 . . . . . 4365 1 48 . 1 1 55 55 ILE N . . 12.9 0.6 . . . . . . . 4365 1 49 . 1 1 56 56 SER N . . 17.2 0.9 3.3 1.1 . . . . . 4365 1 50 . 1 1 57 57 PHE N . . 13.4 0.7 . . . . . . . 4365 1 51 . 1 1 58 58 ALA N . . 13.6 0.7 . . . . . . . 4365 1 52 . 1 1 59 59 VAL N . . 13.1 0.7 . . . . . . . 4365 1 53 . 1 1 60 60 ARG N . . 11.4 0.6 . . . . . . . 4365 1 54 . 1 1 61 61 GLU N . . 14.5 0.8 1.6 1 . . . . . 4365 1 55 . 1 1 62 62 HIS N . . 13.7 1 . . . . . . . 4365 1 56 . 1 1 63 63 GLY N . . 18.7 3.2 5 3.1 . . . . . 4365 1 57 . 1 1 64 64 ASP N . . 15.2 0.8 2.7 1.2 . . . . . 4365 1 58 . 1 1 65 65 PHE N . . 9.8 1 . . . . . . . 4365 1 59 . 1 1 66 66 TYR N . . 14.9 0.7 2 1 . . . . . 4365 1 60 . 1 1 70 70 GLY N . . 13.7 0.7 . . . . . . . 4365 1 61 . 1 1 72 72 GLY N . . 13.3 0.7 . . . . . . . 4365 1 62 . 1 1 73 73 ASN N . . 13.8 0.7 . . . . . . . 4365 1 63 . 1 1 74 74 VAL N . . 14.2 0.7 1.8 0.9 . . . . . 4365 1 64 . 1 1 75 75 LEU N . . 13.4 0.7 . . . . . . . 4365 1 65 . 1 1 76 76 ALA N . . 14.1 0.7 . . . . . . . 4365 1 66 . 1 1 77 77 HIS N . . 14.1 0.7 1 0.9 . . . . . 4365 1 67 . 1 1 78 78 ALA N . . 12.2 0.8 . . . . . . . 4365 1 68 . 1 1 79 79 TYR N . . 13.6 0.7 . . . . . . . 4365 1 69 . 1 1 80 80 ALA N . . 14.3 0.7 1.1 0.9 . . . . . 4365 1 70 . 1 1 82 82 GLY N . . 13.2 0.7 . . . . . . . 4365 1 71 . 1 1 84 84 GLY N . . 12.7 0.6 . . . . . . . 4365 1 72 . 1 1 85 85 ILE N . . 15 0.7 0.5 0.5 . . . . . 4365 1 73 . 1 1 86 86 ASN N . . 13.1 0.7 . . . . . . . 4365 1 74 . 1 1 87 87 GLY N . . 15.6 0.9 2.3 1 . . . . . 4365 1 75 . 1 1 88 88 ASP N . . 13.6 0.7 . . . . . . . 4365 1 76 . 1 1 89 89 ALA N . . 13.5 0.7 . . . . . . . 4365 1 77 . 1 1 90 90 HIS N . . 14 0.7 1.6 1 . . . . . 4365 1 78 . 1 1 91 91 PHE N . . 13 0.7 . . . . . . . 4365 1 79 . 1 1 92 92 ASP N . . 13.3 0.7 . . . . . . . 4365 1 80 . 1 1 93 93 ASP N . . 12.6 0.6 . . . . . . . 4365 1 81 . 1 1 94 94 ASP N . . 14.2 0.7 1 0.8 . . . . . 4365 1 82 . 1 1 95 95 GLU N . . 14.5 0.4 . . . . . . . 4365 1 83 . 1 1 96 96 GLN N . . 13.3 0.7 . . . . . . . 4365 1 84 . 1 1 97 97 TRP N . . 13.8 0.7 . . . . . . . 4365 1 85 . 1 1 98 98 THR N . . 14.3 0.7 . . . . . . . 4365 1 86 . 1 1 99 99 LYS N . . 12.2 1.3 . . . . . . . 4365 1 87 . 1 1 100 100 ASP N . . 14.1 0.2 . . . . . . . 4365 1 88 . 1 1 103 103 GLY N . . 9.8 0.5 . . . . . . . 4365 1 89 . 1 1 104 104 THR N . . 13 0.9 . . . . . . . 4365 1 90 . 1 1 106 106 LEU N . . 14.2 0.7 . . . . . . . 4365 1 91 . 1 1 107 107 PHE N . . 14.6 0.7 1.5 0.9 . . . . . 4365 1 92 . 1 1 108 108 LEU N . . 15.1 0.8 1.1 0.9 . . . . . 4365 1 93 . 1 1 109 109 VAL N . . 15.3 0.3 2.6 0.6 . . . . . 4365 1 94 . 1 1 110 110 ALA N . . 15.5 0.8 1.5 0.8 . . . . . 4365 1 95 . 1 1 111 111 ALA N . . 14.6 0.7 . . . . . . . 4365 1 96 . 1 1 112 112 HIS N . . 14.2 0.7 1 0.9 . . . . . 4365 1 97 . 1 1 113 113 GLU N . . 14.9 0.7 1.2 0.9 . . . . . 4365 1 98 . 1 1 114 114 ILE N . . 15.5 0.4 2.5 0.6 . . . . . 4365 1 99 . 1 1 115 115 GLY N . . 14.9 0.4 1.6 0.6 . . . . . 4365 1 100 . 1 1 116 116 HIS N . . 14.8 0.7 1.2 0.9 . . . . . 4365 1 101 . 1 1 117 117 SER N . . 11.9 0.6 . . . . . . . 4365 1 102 . 1 1 118 118 LEU N . . 14 0.7 . . . . . . . 4365 1 103 . 1 1 119 119 GLY N . . 14.1 0.7 1.1 0.9 . . . . . 4365 1 104 . 1 1 120 120 LEU N . . 15.2 0.8 1.3 0.9 . . . . . 4365 1 105 . 1 1 121 121 PHE N . . 12.1 0.8 . . . . . . . 4365 1 106 . 1 1 122 122 HIS N . . 13.3 0.7 1.1 0.8 . . . . . 4365 1 107 . 1 1 123 123 SER N . . 13.4 0.9 . . . . . . . 4365 1 108 . 1 1 125 125 ASN N . . 13 0.4 2.5 0.4 . . . . . 4365 1 109 . 1 1 126 126 THR N . . 13.3 0.7 . . . . . . . 4365 1 110 . 1 1 127 127 GLU N . . 16.3 0.8 2.4 1.1 . . . . . 4365 1 111 . 1 1 128 128 ALA N . . 14.9 0.7 1.1 1 . . . . . 4365 1 112 . 1 1 129 129 LEU N . . 15.5 0.9 2.7 1.1 . . . . . 4365 1 113 . 1 1 130 130 MET N . . 14.3 0.7 1.3 0.9 . . . . . 4365 1 114 . 1 1 131 131 TYR N . . 13.9 0.7 . . . . . . . 4365 1 115 . 1 1 133 133 LEU N . . 16 0.3 3.5 0.6 . . . . . 4365 1 116 . 1 1 136 136 SER N . . 19.4 0.5 5.5 0.9 . . . . . 4365 1 117 . 1 1 137 137 LEU N . . 14.6 0.4 2.3 0.8 . . . . . 4365 1 118 . 1 1 138 138 THR N . . 12.4 0.6 . . . . . . . 4365 1 119 . 1 1 140 140 LEU N . . 13.3 0.7 1 0.9 . . . . . 4365 1 120 . 1 1 141 141 THR N . . 12.5 0.6 . . . . . . . 4365 1 121 . 1 1 142 142 ARG N . . 12.9 0.2 . . . . . . . 4365 1 122 . 1 1 143 143 PHE N . . 12 0.6 . . . . . . . 4365 1 123 . 1 1 144 144 ARG N . . 13.2 0.7 0.9 0.8 . . . . . 4365 1 124 . 1 1 145 145 LEU N . . 12.8 0.3 . . . . . . . 4365 1 125 . 1 1 146 146 SER N . . 14.1 0.7 1.5 0.9 . . . . . 4365 1 126 . 1 1 147 147 GLN N . . 13.2 0.8 . . . . . . . 4365 1 127 . 1 1 148 148 ASP N . . 14.3 0.7 . . . . . . . 4365 1 128 . 1 1 149 149 ASP N . . 14.5 0.7 . . . . . . . 4365 1 129 . 1 1 150 150 ILE N . . 13.8 0.7 . . . . . . . 4365 1 130 . 1 1 151 151 ASN N . . 15 0.7 1.2 0.9 . . . . . 4365 1 131 . 1 1 152 152 GLY N . . 13.7 0.7 . . . . . . . 4365 1 132 . 1 1 153 153 ILE N . . 14.5 0.7 . . . . . . . 4365 1 133 . 1 1 154 154 GLN N . . 15.7 0.8 1.6 1 . . . . . 4365 1 134 . 1 1 155 155 SER N . . 15.7 0.8 2.5 1.1 . . . . . 4365 1 135 . 1 1 156 156 LEU N . . 14.9 0.7 1.5 0.9 . . . . . 4365 1 136 . 1 1 157 157 TYR N . . 12.9 0.6 . . . . . . . 4365 1 137 . 1 1 158 158 GLY N . . 13.3 0.7 . . . . . . . 4365 1 138 . 1 1 162 162 ASP N . . 7.8 0.4 . . . . . . . 4365 1 139 . 1 1 163 163 SER N . . 5.1 0.3 . . . . . . . 4365 1 140 . 1 1 165 165 GLU N . . 3 0.1 . . . . . . . 4365 1 141 . 1 1 166 166 THR N . . 2.4 0.1 . . . . . . . 4365 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_label _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_label _Order_parameter_list.Entry_ID 4365 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $conditions _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID . . 1 $sample . 4365 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 LYS N . . 0.8738 0.0305 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 2 . 1 1 3 3 TRP N . . 0.8162 0.0477 29.9 23.2 . . . . . . . . . . . . . . . . . . . . . 4365 1 3 . 1 1 5 5 LYS N . . 0.7375 0.0399 38.4 10.5 . . . . . . . . . . . . . . . . . . . . . 4365 1 4 . 1 1 6 6 THR N . . 0.7742 0.0402 30.3 13.1 . . . . . . . . . . . . . . . . . . . . . 4365 1 5 . 1 1 7 7 HIS N . . 0.903 0.0303 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 6 . 1 1 8 8 LEU N . . 0.8202 0.0294 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 7 . 1 1 9 9 THR N . . 0.894 0.0293 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 8 . 1 1 10 10 TYR N . . 0.8735 0.0321 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 9 . 1 1 11 11 ARG N . . 0.8922 0.0425 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 10 . 1 1 12 12 ILE N . . 0.8679 0.0456 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 11 . 1 1 13 13 VAL N . . 0.924 0.0313 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 12 . 1 1 14 14 ASN N . . 0.8918 0.0425 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 13 . 1 1 15 15 TYR N . . 0.8115 0.04 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 14 . 1 1 18 18 ASP N . . 0.9216 0.0439 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 15 . 1 1 19 19 LEU N . . 0.9402 0.03 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 16 . 1 1 21 21 LYS N . . 0.828 0.0126 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 17 . 1 1 22 22 ASP N . . 0.8681 0.0429 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 18 . 1 1 23 23 ALA N . . 0.8698 0.0443 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 19 . 1 1 24 24 VAL N . . 0.8647 0.0446 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 20 . 1 1 25 25 ASP N . . 0.8353 0.0301 6.8 13 . . . . . . . . . . . . . . . . . . . . . 4365 1 21 . 1 1 26 26 SER N . . 0.8555 0.0433 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 22 . 1 1 27 27 ALA N . . 0.9218 0.0426 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 23 . 1 1 28 28 VAL N . . 0.8751 0.0292 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 24 . 1 1 29 29 GLU N . . 0.8946 0.0444 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 25 . 1 1 30 30 LYS N . . 0.8853 0.0434 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 26 . 1 1 31 31 ALA N . . 0.9391 0.0127 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 27 . 1 1 32 32 LEU N . . 0.8773 0.0444 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 28 . 1 1 33 33 LYS N . . 0.8851 0.0437 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 29 . 1 1 34 34 VAL N . . 0.8773 0.0435 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 30 . 1 1 35 35 TRP N . . 0.8624 0.0419 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 31 . 1 1 36 36 GLU N . . 0.8633 0.0417 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 32 . 1 1 37 37 GLU N . . 0.8315 0.0426 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 33 . 1 1 38 38 VAL N . . 0.8508 0.0419 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 34 . 1 1 39 39 THR N . . 0.9453 0.0325 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 35 . 1 1 41 41 LEU N . . 0.9123 0.0422 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 36 . 1 1 42 42 THR N . . 0.8727 0.0315 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 37 . 1 1 43 43 PHE N . . 0.9037 0.0325 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 38 . 1 1 44 44 SER N . . 0.8595 0.0438 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 39 . 1 1 45 45 ARG N . . 0.8523 0.0306 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 40 . 1 1 46 46 LEU N . . 0.8783 0.0312 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 41 . 1 1 47 47 TYR N . . 0.9231 0.0471 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 42 . 1 1 48 48 GLU N . . 0.8161 0.0416 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 43 . 1 1 49 49 GLY N . . 0.8016 0.0409 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 44 . 1 1 50 50 GLU N . . 0.8463 0.0418 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 45 . 1 1 51 51 ALA N . . 0.7674 0.0404 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 46 . 1 1 53 53 ILE N . . 0.8383 0.055 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 47 . 1 1 54 54 MET N . . 0.8659 0.0448 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 48 . 1 1 55 55 ILE N . . 0.8812 0.0302 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 49 . 1 1 56 56 SER N . . 0.9356 0.0429 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 50 . 1 1 57 57 PHE N . . 0.8916 0.0327 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 51 . 1 1 58 58 ALA N . . 0.8948 0.0331 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 52 . 1 1 59 59 VAL N . . 0.8767 0.0299 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 53 . 1 1 60 60 ARG N . . 0.8125 0.0297 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 54 . 1 1 61 61 GLU N . . 0.8657 0.042 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 55 . 1 1 62 62 HIS N . . 0.8909 0.0358 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 56 . 1 1 63 63 GLY N . . 0.918 0.0481 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 57 . 1 1 64 64 ASP N . . 0.8343 0.0599 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 58 . 1 1 65 65 PHE N . . 0.7617 0.0431 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 59 . 1 1 66 66 TYR N . . 0.8658 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 60 . 1 1 70 70 GLY N . . 0.91 0.0318 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 61 . 1 1 72 72 GLY N . . 0.8768 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 62 . 1 1 73 73 ASN N . . 0.9091 0.0328 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 63 . 1 1 74 74 VAL N . . 0.8278 0.0412 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 64 . 1 1 75 75 LEU N . . 0.9003 0.0317 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 65 . 1 1 76 76 ALA N . . 0.921 0.0343 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 66 . 1 1 77 77 HIS N . . 0.8822 0.0452 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 67 . 1 1 78 78 ALA N . . 0.8521 0.0342 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 68 . 1 1 79 79 TYR N . . 0.8921 0.0311 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 69 . 1 1 80 80 ALA N . . 0.8846 0.0445 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 70 . 1 1 82 82 GLY N . . 0.9091 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 71 . 1 1 84 84 GLY N . . 0.8784 0.0306 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 72 . 1 1 85 85 ILE N . . 0.7764 0.0412 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 73 . 1 1 86 86 ASN N . . 0.9214 0.0334 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 74 . 1 1 87 87 GLY N . . 0.8963 0.0286 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 75 . 1 1 88 88 ASP N . . 0.9279 0.0318 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 76 . 1 1 89 89 ALA N . . 0.897 0.0338 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 77 . 1 1 90 90 HIS N . . 0.8778 0.0432 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 78 . 1 1 91 91 PHE N . . 0.9032 0.0306 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 79 . 1 1 92 92 ASP N . . 0.8892 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 80 . 1 1 93 93 ASP N . . 0.8816 0.0302 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 81 . 1 1 94 94 ASP N . . 0.9348 0.0325 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 82 . 1 1 95 95 GLU N . . 0.9351 0.0255 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 83 . 1 1 96 96 GLN N . . 0.8881 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 84 . 1 1 97 97 TRP N . . 0.9019 0.0316 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 85 . 1 1 98 98 THR N . . 0.9326 0.0338 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 86 . 1 1 99 99 LYS N . . 0.8979 0.0475 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 87 . 1 1 100 100 ASP N . . 0.8796 0.0119 39.6 15 . . . . . . . . . . . . . . . . . . . . . 4365 1 88 . 1 1 103 103 GLY N . . 0.6283 0.0374 1275.1 215.7 . . . . . . . . . . . . . . . . . . . . . 4365 1 89 . 1 1 104 104 THR N . . 0.8295 0.028 27.34 12.35 . . . . . . . . . . . . . . . . . . . . . 4365 1 90 . 1 1 106 106 LEU N . . 0.9509 0.0329 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 91 . 1 1 107 107 PHE N . . 0.8775 0.0452 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 92 . 1 1 108 108 LEU N . . 0.9384 0.0433 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 93 . 1 1 109 109 VAL N . . 0.8471 0.0301 58.2 22.2 . . . . . . . . . . . . . . . . . . . . . 4365 1 94 . 1 1 110 110 ALA N . . 0.9413 0.0175 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 95 . 1 1 111 111 ALA N . . 0.9544 0.0302 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 96 . 1 1 112 112 HIS N . . 0.8831 0.0469 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 97 . 1 1 113 113 GLU N . . 0.919 0.0444 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 98 . 1 1 114 114 ILE N . . 0.8734 0.0246 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 99 . 1 1 115 115 GLY N . . 0.8954 0.0241 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 100 . 1 1 116 116 HIS N . . 0.9082 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 101 . 1 1 117 117 SER N . . 0.8376 0.0287 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 102 . 1 1 118 118 LEU N . . 0.917 0.0323 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 103 . 1 1 119 119 GLY N . . 0.8737 0.0439 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 104 . 1 1 120 120 LEU N . . 0.9299 0.0446 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 105 . 1 1 121 121 PHE N . . 0.8016 0.0304 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 106 . 1 1 122 122 HIS N . . 0.8168 0.0414 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 107 . 1 1 123 123 SER N . . 0.8604 0.0275 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 108 . 1 1 125 125 ASN N . . 0.7033 0.0141 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 109 . 1 1 126 126 THR N . . 0.8776 0.0313 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 110 . 1 1 127 127 GLU N . . 0.9348 0.0435 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 111 . 1 1 128 128 ALA N . . 0.9218 0.0443 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 112 . 1 1 129 129 LEU N . . 0.8585 0.0424 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 113 . 1 1 130 130 MET N . . 0.8754 0.0444 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 114 . 1 1 131 131 TYR N . . 0.9394 0.0322 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 115 . 1 1 133 133 LEU N . . 0.8314 0.0323 19.9 16.8 . . . . . . . . . . . . . . . . . . . . . 4365 1 116 . 1 1 136 136 SER N . . 0.9326 0.0454 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 117 . 1 1 137 137 LEU N . . 0.8222 0.0414 29 21.7 . . . . . . . . . . . . . . . . . . . . . 4365 1 118 . 1 1 138 138 THR N . . 0.8153 0.0325 30.3 15.3 . . . . . . . . . . . . . . . . . . . . . 4365 1 119 . 1 1 140 140 LEU N . . 0.8207 0.048 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 120 . 1 1 141 141 THR N . . 0.8337 0.0389 420.5 273.3 . . . . . . . . . . . . . . . . . . . . . 4365 1 121 . 1 1 142 142 ARG N . . 0.8572 0.0116 82.7 14.7 . . . . . . . . . . . . . . . . . . . . . 4365 1 122 . 1 1 143 143 PHE N . . 0.8051 0.0298 45.5 13.6 . . . . . . . . . . . . . . . . . . . . . 4365 1 123 . 1 1 144 144 ARG N . . 0.8211 0.0427 40.2 28.9 . . . . . . . . . . . . . . . . . . . . . 4365 1 124 . 1 1 145 145 LEU N . . 0.8494 0.0181 37.6 17 . . . . . . . . . . . . . . . . . . . . . 4365 1 125 . 1 1 146 146 SER N . . 0.8435 0.0447 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 126 . 1 1 147 147 GLN N . . 0.9103 0.0333 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 127 . 1 1 148 148 ASP N . . 0.9306 0.0333 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 128 . 1 1 149 149 ASP N . . 0.9444 0.0337 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 129 . 1 1 150 150 ILE N . . 0.9296 0.0346 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 130 . 1 1 151 151 ASN N . . 0.9231 0.0471 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 131 . 1 1 152 152 GLY N . . 0.9291 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 132 . 1 1 153 153 ILE N . . 0.9559 0.0302 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 133 . 1 1 154 154 GLN N . . 0.9454 0.0434 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 134 . 1 1 155 155 SER N . . 0.8894 0.0455 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 135 . 1 1 156 156 LEU N . . 0.897 0.0449 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 136 . 1 1 157 157 TYR N . . 0.8509 0.0311 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 137 . 1 1 158 158 GLY N . . 0.8703 0.0301 . . . . . . . . . . . . . . . . . . . . . . . 4365 1 138 . 1 1 162 162 ASP N . . 0.4842 0.0304 1073.3 97.4 . . . . . . . . . . . . . . . . . . . . . 4365 1 139 . 1 1 163 163 SER N . . 0.2788 0.0234 970.1 31.7 . . . . . . . . . . . . . . . . . . . . . 4365 1 140 . 1 1 165 165 GLU N . . 0.13 0.0152 535.4 13.7 . . . . . . . . . . . . . . . . . . . . . 4365 1 141 . 1 1 166 166 THR N . . 0.1108 0.0127 374.8 15.8 . . . . . . . . . . . . . . . . . . . . . 4365 1 stop_ save_