data_6379 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6379 _Entry.Title ; Backbone HN, N, C', CA, CB assignments of Escherichia coli SdiA1-171 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-11-08 _Entry.Accession_date 2004-11-08 _Entry.Last_release_date 2005-07-26 _Entry.Original_release_date 2005-07-26 _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 Yong Yao . . . 6379 2 Maria Martinez-Yamout . A. . 6379 3 H. Dyson . Jane . 6379 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6379 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 468 6379 '1H chemical shifts' 155 6379 '15N chemical shifts' 155 6379 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 . . 2005-07-26 2004-11-08 original author . 6379 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6454 'assignment of the free form' 6379 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6379 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15929010 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Backbone and side chain 1H, 13C and 15N assignments for Escherichia coli SdiA1-171, the autoinducer-binding domain of a quorum sensing protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 4 _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 373 _Citation.Page_last 374 _Citation.Year 2005 _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 Yong Yao . . . 6379 1 2 Maria Martinez-Yamout . A. . 6379 1 3 H. Dyson . Jane . 6379 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_SdiA _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_SdiA _Assembly.Entry_ID 6379 _Assembly.ID 1 _Assembly.Name SdiA _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6379 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 'quorum sensing protein' 1 $quorum_sensing_protein . . . native . . . . . 6379 1 2 HSL_2 2 $HTF . . . native . . . . . 6379 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SdiA system 6379 1 SdiA abbreviation 6379 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_quorum_sensing_protein _Entity.Sf_category entity _Entity.Sf_framecode quorum_sensing_protein _Entity.Entry_ID 6379 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sdia _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 ; MSDKDFFSWRRTMLLRFQRM ETAEEVYHEIELQAQQLEYD YYSLCVRHPVPFTRPKVAFY TNYPEAWVSYYQAKNFLAID PVLNPENFSQGHLMWNDDLF SEAQPLWEAARAHGLRRGVT QYLMLPERALGFLSFSRCSA REIPILSDELQLKMQLLVRE SLMALMRLNDE ; _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 171 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6454 . sdia . . . . . 100.00 171 100.00 100.00 1.33e-122 . . . . 6379 1 2 no PDB 2AVX . "Solution Structure Of E Coli Sdia1-171" . . . . . 100.00 171 100.00 100.00 1.33e-122 . . . . 6379 1 3 no PDB 4LFU . "Crystal Structure Of Escherichia Coli Sdia In The Space Group C2" . . . . . 100.00 248 98.83 98.83 9.48e-122 . . . . 6379 1 4 no PDB 4LGW . "Crystal Structure Of Escherichia Coli Sdia In The Space Group P6522" . . . . . 100.00 248 98.83 98.83 9.48e-122 . . . . 6379 1 5 no DBJ BAA15736 . "DNA-binding transcriptional activator [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 240 98.83 98.83 5.48e-122 . . . . 6379 1 6 no DBJ BAB36077 . "transcriptional regulator of ftsQAZ gene cluster [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 240 97.66 98.25 1.30e-120 . . . . 6379 1 7 no DBJ BAG77671 . "transcriptional regulator of ftsQAZ gene cluster [Escherichia coli SE11]" . . . . . 100.00 244 97.66 97.66 1.96e-120 . . . . 6379 1 8 no DBJ BAI26047 . "DNA-binding transcriptional activator SdiA [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 240 97.08 97.66 7.07e-120 . . . . 6379 1 9 no DBJ BAI30964 . "DNA-binding transcriptional activator SdiA [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 240 97.08 97.08 6.34e-120 . . . . 6379 1 10 no EMBL CAQ98852 . "DNA-binding transcriptional activator [Escherichia coli IAI1]" . . . . . 100.00 240 97.08 97.08 6.34e-120 . . . . 6379 1 11 no EMBL CAR08247 . "DNA-binding transcriptional activator [Escherichia coli ED1a]" . . . . . 100.00 240 97.08 97.08 3.33e-119 . . . . 6379 1 12 no EMBL CAR13401 . "DNA-binding transcriptional activator [Escherichia coli UMN026]" . . . . . 100.00 240 97.08 97.08 3.33e-119 . . . . 6379 1 13 no EMBL CAU98011 . "DNA-binding transcriptional activator [Escherichia coli 55989]" . . . . . 100.00 240 97.08 97.08 2.68e-119 . . . . 6379 1 14 no EMBL CBG34902 . "regulatory protein [Escherichia coli 042]" . . . . . 100.00 240 97.08 97.08 6.34e-120 . . . . 6379 1 15 no GB AAC74983 . "quorum-sensing transcriptional activator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 240 98.83 98.83 5.48e-122 . . . . 6379 1 16 no GB AAG56931 . "transcriptional regulator of ftsQAZ gene cluster [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 240 97.66 98.25 1.30e-120 . . . . 6379 1 17 no GB ABV06323 . "regulatory protein SdiA [Escherichia coli HS]" . . . . . 100.00 240 97.08 97.08 3.33e-119 . . . . 6379 1 18 no GB ACA77373 . "transcriptional regulator, LuxR family [Escherichia coli ATCC 8739]" . . . . . 100.00 240 97.08 97.08 3.33e-119 . . . . 6379 1 19 no GB ACB03106 . "DNA-binding transcriptional activator [Escherichia coli str. K-12 substr. DH10B]" . . . . . 100.00 240 98.83 98.83 5.48e-122 . . . . 6379 1 20 no REF NP_288377 . "DNA-binding transcriptional activator SdiA [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 240 97.66 98.25 1.30e-120 . . . . 6379 1 21 no REF NP_310681 . "SdiA family transcriptional regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 240 97.66 98.25 1.30e-120 . . . . 6379 1 22 no REF NP_416426 . "quorum-sensing transcriptional activator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 240 98.83 98.83 5.48e-122 . . . . 6379 1 23 no REF WP_001152713 . "transcriptional regulator [Escherichia coli]" . . . . . 100.00 240 97.08 97.08 2.68e-119 . . . . 6379 1 24 no REF WP_001152714 . "DNA-binding transcriptional activator SdiA [Escherichia coli]" . . . . . 100.00 240 97.66 97.66 5.81e-120 . . . . 6379 1 25 no SP P07026 . "RecName: Full=Regulatory protein SdiA [Escherichia coli K-12]" . . . . . 100.00 240 98.83 98.83 5.48e-122 . . . . 6379 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID sdia common 6379 1 SdiA abbreviation 6379 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6379 1 2 . SER . 6379 1 3 . ASP . 6379 1 4 . LYS . 6379 1 5 . ASP . 6379 1 6 . PHE . 6379 1 7 . PHE . 6379 1 8 . SER . 6379 1 9 . TRP . 6379 1 10 . ARG . 6379 1 11 . ARG . 6379 1 12 . THR . 6379 1 13 . MET . 6379 1 14 . LEU . 6379 1 15 . LEU . 6379 1 16 . ARG . 6379 1 17 . PHE . 6379 1 18 . GLN . 6379 1 19 . ARG . 6379 1 20 . MET . 6379 1 21 . GLU . 6379 1 22 . THR . 6379 1 23 . ALA . 6379 1 24 . GLU . 6379 1 25 . GLU . 6379 1 26 . VAL . 6379 1 27 . TYR . 6379 1 28 . HIS . 6379 1 29 . GLU . 6379 1 30 . ILE . 6379 1 31 . GLU . 6379 1 32 . LEU . 6379 1 33 . GLN . 6379 1 34 . ALA . 6379 1 35 . GLN . 6379 1 36 . GLN . 6379 1 37 . LEU . 6379 1 38 . GLU . 6379 1 39 . TYR . 6379 1 40 . ASP . 6379 1 41 . TYR . 6379 1 42 . TYR . 6379 1 43 . SER . 6379 1 44 . LEU . 6379 1 45 . CYS . 6379 1 46 . VAL . 6379 1 47 . ARG . 6379 1 48 . HIS . 6379 1 49 . PRO . 6379 1 50 . VAL . 6379 1 51 . PRO . 6379 1 52 . PHE . 6379 1 53 . THR . 6379 1 54 . ARG . 6379 1 55 . PRO . 6379 1 56 . LYS . 6379 1 57 . VAL . 6379 1 58 . ALA . 6379 1 59 . PHE . 6379 1 60 . TYR . 6379 1 61 . THR . 6379 1 62 . ASN . 6379 1 63 . TYR . 6379 1 64 . PRO . 6379 1 65 . GLU . 6379 1 66 . ALA . 6379 1 67 . TRP . 6379 1 68 . VAL . 6379 1 69 . SER . 6379 1 70 . TYR . 6379 1 71 . TYR . 6379 1 72 . GLN . 6379 1 73 . ALA . 6379 1 74 . LYS . 6379 1 75 . ASN . 6379 1 76 . PHE . 6379 1 77 . LEU . 6379 1 78 . ALA . 6379 1 79 . ILE . 6379 1 80 . ASP . 6379 1 81 . PRO . 6379 1 82 . VAL . 6379 1 83 . LEU . 6379 1 84 . ASN . 6379 1 85 . PRO . 6379 1 86 . GLU . 6379 1 87 . ASN . 6379 1 88 . PHE . 6379 1 89 . SER . 6379 1 90 . GLN . 6379 1 91 . GLY . 6379 1 92 . HIS . 6379 1 93 . LEU . 6379 1 94 . MET . 6379 1 95 . TRP . 6379 1 96 . ASN . 6379 1 97 . ASP . 6379 1 98 . ASP . 6379 1 99 . LEU . 6379 1 100 . PHE . 6379 1 101 . SER . 6379 1 102 . GLU . 6379 1 103 . ALA . 6379 1 104 . GLN . 6379 1 105 . PRO . 6379 1 106 . LEU . 6379 1 107 . TRP . 6379 1 108 . GLU . 6379 1 109 . ALA . 6379 1 110 . ALA . 6379 1 111 . ARG . 6379 1 112 . ALA . 6379 1 113 . HIS . 6379 1 114 . GLY . 6379 1 115 . LEU . 6379 1 116 . ARG . 6379 1 117 . ARG . 6379 1 118 . GLY . 6379 1 119 . VAL . 6379 1 120 . THR . 6379 1 121 . GLN . 6379 1 122 . TYR . 6379 1 123 . LEU . 6379 1 124 . MET . 6379 1 125 . LEU . 6379 1 126 . PRO . 6379 1 127 . GLU . 6379 1 128 . ARG . 6379 1 129 . ALA . 6379 1 130 . LEU . 6379 1 131 . GLY . 6379 1 132 . PHE . 6379 1 133 . LEU . 6379 1 134 . SER . 6379 1 135 . PHE . 6379 1 136 . SER . 6379 1 137 . ARG . 6379 1 138 . CYS . 6379 1 139 . SER . 6379 1 140 . ALA . 6379 1 141 . ARG . 6379 1 142 . GLU . 6379 1 143 . ILE . 6379 1 144 . PRO . 6379 1 145 . ILE . 6379 1 146 . LEU . 6379 1 147 . SER . 6379 1 148 . ASP . 6379 1 149 . GLU . 6379 1 150 . LEU . 6379 1 151 . GLN . 6379 1 152 . LEU . 6379 1 153 . LYS . 6379 1 154 . MET . 6379 1 155 . GLN . 6379 1 156 . LEU . 6379 1 157 . LEU . 6379 1 158 . VAL . 6379 1 159 . ARG . 6379 1 160 . GLU . 6379 1 161 . SER . 6379 1 162 . LEU . 6379 1 163 . MET . 6379 1 164 . ALA . 6379 1 165 . LEU . 6379 1 166 . MET . 6379 1 167 . ARG . 6379 1 168 . LEU . 6379 1 169 . ASN . 6379 1 170 . ASP . 6379 1 171 . GLU . 6379 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6379 1 . SER 2 2 6379 1 . ASP 3 3 6379 1 . LYS 4 4 6379 1 . ASP 5 5 6379 1 . PHE 6 6 6379 1 . PHE 7 7 6379 1 . SER 8 8 6379 1 . TRP 9 9 6379 1 . ARG 10 10 6379 1 . ARG 11 11 6379 1 . THR 12 12 6379 1 . MET 13 13 6379 1 . LEU 14 14 6379 1 . LEU 15 15 6379 1 . ARG 16 16 6379 1 . PHE 17 17 6379 1 . GLN 18 18 6379 1 . ARG 19 19 6379 1 . MET 20 20 6379 1 . GLU 21 21 6379 1 . THR 22 22 6379 1 . ALA 23 23 6379 1 . GLU 24 24 6379 1 . GLU 25 25 6379 1 . VAL 26 26 6379 1 . TYR 27 27 6379 1 . HIS 28 28 6379 1 . GLU 29 29 6379 1 . ILE 30 30 6379 1 . GLU 31 31 6379 1 . LEU 32 32 6379 1 . GLN 33 33 6379 1 . ALA 34 34 6379 1 . GLN 35 35 6379 1 . GLN 36 36 6379 1 . LEU 37 37 6379 1 . GLU 38 38 6379 1 . TYR 39 39 6379 1 . ASP 40 40 6379 1 . TYR 41 41 6379 1 . TYR 42 42 6379 1 . SER 43 43 6379 1 . LEU 44 44 6379 1 . CYS 45 45 6379 1 . VAL 46 46 6379 1 . ARG 47 47 6379 1 . HIS 48 48 6379 1 . PRO 49 49 6379 1 . VAL 50 50 6379 1 . PRO 51 51 6379 1 . PHE 52 52 6379 1 . THR 53 53 6379 1 . ARG 54 54 6379 1 . PRO 55 55 6379 1 . LYS 56 56 6379 1 . VAL 57 57 6379 1 . ALA 58 58 6379 1 . PHE 59 59 6379 1 . TYR 60 60 6379 1 . THR 61 61 6379 1 . ASN 62 62 6379 1 . TYR 63 63 6379 1 . PRO 64 64 6379 1 . GLU 65 65 6379 1 . ALA 66 66 6379 1 . TRP 67 67 6379 1 . VAL 68 68 6379 1 . SER 69 69 6379 1 . TYR 70 70 6379 1 . TYR 71 71 6379 1 . GLN 72 72 6379 1 . ALA 73 73 6379 1 . LYS 74 74 6379 1 . ASN 75 75 6379 1 . PHE 76 76 6379 1 . LEU 77 77 6379 1 . ALA 78 78 6379 1 . ILE 79 79 6379 1 . ASP 80 80 6379 1 . PRO 81 81 6379 1 . VAL 82 82 6379 1 . LEU 83 83 6379 1 . ASN 84 84 6379 1 . PRO 85 85 6379 1 . GLU 86 86 6379 1 . ASN 87 87 6379 1 . PHE 88 88 6379 1 . SER 89 89 6379 1 . GLN 90 90 6379 1 . GLY 91 91 6379 1 . HIS 92 92 6379 1 . LEU 93 93 6379 1 . MET 94 94 6379 1 . TRP 95 95 6379 1 . ASN 96 96 6379 1 . ASP 97 97 6379 1 . ASP 98 98 6379 1 . LEU 99 99 6379 1 . PHE 100 100 6379 1 . SER 101 101 6379 1 . GLU 102 102 6379 1 . ALA 103 103 6379 1 . GLN 104 104 6379 1 . PRO 105 105 6379 1 . LEU 106 106 6379 1 . TRP 107 107 6379 1 . GLU 108 108 6379 1 . ALA 109 109 6379 1 . ALA 110 110 6379 1 . ARG 111 111 6379 1 . ALA 112 112 6379 1 . HIS 113 113 6379 1 . GLY 114 114 6379 1 . LEU 115 115 6379 1 . ARG 116 116 6379 1 . ARG 117 117 6379 1 . GLY 118 118 6379 1 . VAL 119 119 6379 1 . THR 120 120 6379 1 . GLN 121 121 6379 1 . TYR 122 122 6379 1 . LEU 123 123 6379 1 . MET 124 124 6379 1 . LEU 125 125 6379 1 . PRO 126 126 6379 1 . GLU 127 127 6379 1 . ARG 128 128 6379 1 . ALA 129 129 6379 1 . LEU 130 130 6379 1 . GLY 131 131 6379 1 . PHE 132 132 6379 1 . LEU 133 133 6379 1 . SER 134 134 6379 1 . PHE 135 135 6379 1 . SER 136 136 6379 1 . ARG 137 137 6379 1 . CYS 138 138 6379 1 . SER 139 139 6379 1 . ALA 140 140 6379 1 . ARG 141 141 6379 1 . GLU 142 142 6379 1 . ILE 143 143 6379 1 . PRO 144 144 6379 1 . ILE 145 145 6379 1 . LEU 146 146 6379 1 . SER 147 147 6379 1 . ASP 148 148 6379 1 . GLU 149 149 6379 1 . LEU 150 150 6379 1 . GLN 151 151 6379 1 . LEU 152 152 6379 1 . LYS 153 153 6379 1 . MET 154 154 6379 1 . GLN 155 155 6379 1 . LEU 156 156 6379 1 . LEU 157 157 6379 1 . VAL 158 158 6379 1 . ARG 159 159 6379 1 . GLU 160 160 6379 1 . SER 161 161 6379 1 . LEU 162 162 6379 1 . MET 163 163 6379 1 . ALA 164 164 6379 1 . LEU 165 165 6379 1 . MET 166 166 6379 1 . ARG 167 167 6379 1 . LEU 168 168 6379 1 . ASN 169 169 6379 1 . ASP 170 170 6379 1 . GLU 171 171 6379 1 stop_ save_ save_HTF _Entity.Sf_category entity _Entity.Sf_framecode HTF _Entity.Entry_ID 6379 _Entity.ID 2 _Entity.BMRB_code HTF _Entity.Name N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE _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 HTF _Entity.Nonpolymer_comp_label $chem_comp_HTF _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 227.300 _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 N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE BMRB 6379 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE BMRB 6379 2 HTF 'Three letter code' 6379 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 HTF $chem_comp_HTF 6379 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 HTF C 6379 2 2 1 HTF C1 6379 2 3 1 HTF C2 6379 2 4 1 HTF C3 6379 2 5 1 HTF C4 6379 2 6 1 HTF C5 6379 2 7 1 HTF C6 6379 2 8 1 HTF C7 6379 2 9 1 HTF C8 6379 2 10 1 HTF CA 6379 2 11 1 HTF CB 6379 2 12 1 HTF CG 6379 2 13 1 HTF H22 6379 2 14 1 HTF H23 6379 2 15 1 HTF H32 6379 2 16 1 HTF H33 6379 2 17 1 HTF H42 6379 2 18 1 HTF H43 6379 2 19 1 HTF H52 6379 2 20 1 HTF H53 6379 2 21 1 HTF H62 6379 2 22 1 HTF H63 6379 2 23 1 HTF H72 6379 2 24 1 HTF H73 6379 2 25 1 HTF H81 6379 2 26 1 HTF H82 6379 2 27 1 HTF H83 6379 2 28 1 HTF HA 6379 2 29 1 HTF HB2 6379 2 30 1 HTF HB3 6379 2 31 1 HTF HG2 6379 2 32 1 HTF HG3 6379 2 33 1 HTF HN 6379 2 34 1 HTF N 6379 2 35 1 HTF O 6379 2 36 1 HTF O1 6379 2 37 1 HTF OD 6379 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 6379 _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 $quorum_sensing_protein . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6379 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 6379 _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 $quorum_sensing_protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6379 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HTF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HTF _Chem_comp.Entry_ID 6379 _Chem_comp.ID HTF _Chem_comp.Provenance PDB _Chem_comp.Name N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HTF _Chem_comp.PDB_code HTF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2005-09-14 _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 HTF _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/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 'N-OCTANOYL-L-HOMOSERINE LACTONE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H21 N O3' _Chem_comp.Formula_weight 227.300 _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 2AVX _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 InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1 InChI InChI 1.03 6379 HTF JKEJEOJPJVRHMQ-JTQLQIEISA-N InChIKey InChI 1.03 6379 HTF O=C1OCCC1NC(=O)CCCCCCC SMILES ACDLabs 10.04 6379 HTF CCCCCCCC(=O)N[CH]1CCOC1=O SMILES CACTVS 3.341 6379 HTF CCCCCCCC(=O)NC1CCOC1=O SMILES 'OpenEye OEToolkits' 1.5.0 6379 HTF CCCCCCCC(=O)N[C@H]1CCOC1=O SMILES_CANONICAL CACTVS 3.341 6379 HTF CCCCCCCC(=O)N[C@H]1CCOC1=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6379 HTF stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide 'SYSTEMATIC NAME' ACDLabs 10.04 6379 HTF N-[(3S)-2-oxooxolan-3-yl]octanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6379 HTF 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 C C C C . C . . N 0 . . . 1 no no . . . . 1.946 . -4.320 . -6.969 . -3.814 0.905 0.146 12 . 6379 HTF C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 0.758 . -4.511 . -3.500 . -0.854 -0.294 -0.281 8 . 6379 HTF C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -0.569 . -4.911 . -2.845 . 0.427 -0.722 0.387 7 . 6379 HTF C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -1.638 . -5.500 . -3.796 . 1.612 -0.034 -0.295 6 . 6379 HTF C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.338 . -6.927 . -4.306 . 2.913 -0.468 0.384 5 . 6379 HTF C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -1.348 . -7.057 . -5.845 . 4.098 0.219 -0.299 4 . 6379 HTF C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.697 . -6.774 . -6.527 . 5.399 -0.215 0.380 3 . 6379 HTF C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -3.687 . -7.923 . -6.318 . 6.583 0.472 -0.302 2 . 6379 HTF C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -4.981 . -7.697 . -7.103 . 7.884 0.038 0.376 1 . 6379 HTF CA CA CA CA . C . . S 0 . . . 1 no no . . . . 2.200 . -4.805 . -5.542 . -3.280 -0.361 -0.495 11 . 6379 HTF CB CB CB CB . C . . N 0 . . . 1 no no . . . . 2.804 . -6.191 . -5.784 . -4.386 -1.414 -0.263 16 . 6379 HTF CG CG CG CG . C . . N 0 . . . 1 no no . . . . 3.310 . -6.102 . -7.223 . -5.469 -0.621 0.499 15 . 6379 HTF H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -0.325 . -5.711 . -2.131 . 0.537 -1.803 0.304 30 . 6379 HTF H23 H23 H23 3H2 . H . . N 0 . . . 1 no no . . . . -0.997 . -4.006 . -2.388 . 0.400 -0.439 1.440 31 . 6379 HTF H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -2.570 . -5.566 . -3.215 . 1.502 1.047 -0.212 28 . 6379 HTF H33 H33 H33 3H3 . H . . N 0 . . . 1 no no . . . . -1.707 . -4.839 . -4.672 . 1.639 -0.317 -1.347 29 . 6379 HTF H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -0.323 . -7.182 . -3.968 . 3.023 -1.550 0.301 26 . 6379 HTF H43 H43 H43 3H4 . H . . N 0 . . . 1 no no . . . . -2.108 . -7.601 . -3.903 . 2.886 -0.186 1.436 27 . 6379 HTF H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -0.651 . -6.293 . -6.220 . 3.988 1.300 -0.216 24 . 6379 HTF H53 H53 H53 3H5 . H . . N 0 . . . 1 no no . . . . -1.064 . -8.091 . -6.091 . 4.125 -0.064 -1.351 25 . 6379 HTF H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -3.125 . -5.864 . -6.081 . 5.509 -1.296 0.297 22 . 6379 HTF H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -2.528 . -6.645 . -7.606 . 5.371 0.068 1.432 23 . 6379 HTF H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . -3.221 . -8.852 . -6.678 . 6.473 1.553 -0.219 20 . 6379 HTF H73 H73 H73 3H7 . H . . N 0 . . . 1 no no . . . . -3.929 . -7.992 . -5.247 . 6.610 0.189 -1.355 21 . 6379 HTF H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -5.135 . -8.531 . -7.803 . 7.857 0.321 1.429 17 . 6379 HTF H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -4.909 . -6.755 . -7.666 . 7.994 -1.043 0.293 18 . 6379 HTF H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -5.829 . -7.643 . -6.405 . 8.728 0.528 -0.110 19 . 6379 HTF HA HA HA HA . H . . N 0 . . . 1 no no . . . . 2.828 . -4.102 . -4.975 . -3.119 -0.208 -1.562 33 . 6379 HTF HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 2.082 . -7.007 . -5.632 . -4.774 -1.781 -1.213 36 . 6379 HTF HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 3.621 . -6.407 . -5.079 . -4.012 -2.238 0.346 37 . 6379 HTF HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 4.381 . -5.853 . -7.255 . -6.458 -0.858 0.106 34 . 6379 HTF HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 3.190 . -7.068 . -7.736 . -5.421 -0.842 1.565 35 . 6379 HTF HN HN HN HN . H . . N 0 . . . 1 no no . . . . 0.213 . -5.405 . -5.185 . -2.060 -1.398 0.899 32 . 6379 HTF N N N N . N . . N 0 . . . 1 no no . . . . 0.977 . -4.937 . -4.742 . -2.035 -0.776 0.155 10 . 6379 HTF O O O O . O . . N 0 . . . 1 no no . . . . 1.227 . -3.359 . -7.225 . -3.156 1.855 0.498 13 . 6379 HTF O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 1.591 . -3.860 . -2.872 . -0.823 0.483 -1.211 9 . 6379 HTF OD OD OD OD . O . . N 0 . . . 1 no no . . . . 2.531 . -5.104 . -7.854 . -5.151 0.783 0.258 14 . 6379 HTF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C8 C7 no N 1 . 6379 HTF 2 . SING C8 H81 no N 2 . 6379 HTF 3 . SING C8 H82 no N 3 . 6379 HTF 4 . SING C8 H83 no N 4 . 6379 HTF 5 . SING C7 C6 no N 5 . 6379 HTF 6 . SING C7 H72 no N 6 . 6379 HTF 7 . SING C7 H73 no N 7 . 6379 HTF 8 . SING C6 C5 no N 8 . 6379 HTF 9 . SING C6 H62 no N 9 . 6379 HTF 10 . SING C6 H63 no N 10 . 6379 HTF 11 . SING C5 C4 no N 11 . 6379 HTF 12 . SING C5 H52 no N 12 . 6379 HTF 13 . SING C5 H53 no N 13 . 6379 HTF 14 . SING C4 C3 no N 14 . 6379 HTF 15 . SING C4 H42 no N 15 . 6379 HTF 16 . SING C4 H43 no N 16 . 6379 HTF 17 . SING C3 C2 no N 17 . 6379 HTF 18 . SING C3 H32 no N 18 . 6379 HTF 19 . SING C3 H33 no N 19 . 6379 HTF 20 . SING C2 C1 no N 20 . 6379 HTF 21 . SING C2 H22 no N 21 . 6379 HTF 22 . SING C2 H23 no N 22 . 6379 HTF 23 . DOUB C1 O1 no N 23 . 6379 HTF 24 . SING C1 N no N 24 . 6379 HTF 25 . SING N CA no N 25 . 6379 HTF 26 . SING N HN no N 26 . 6379 HTF 27 . SING CA C no N 27 . 6379 HTF 28 . SING CA CB no N 28 . 6379 HTF 29 . SING CA HA no N 29 . 6379 HTF 30 . DOUB C O no N 30 . 6379 HTF 31 . SING C OD no N 31 . 6379 HTF 32 . SING OD CG no N 32 . 6379 HTF 33 . SING CG CB no N 33 . 6379 HTF 34 . SING CG HG2 no N 34 . 6379 HTF 35 . SING CG HG3 no N 35 . 6379 HTF 36 . SING CB HB2 no N 36 . 6379 HTF 37 . SING CB HB3 no N 37 . 6379 HTF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6379 _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 sdia '[U-13C; U-15N; U-2H]' . . 1 $quorum_sensing_protein . . 0.3 . . mM . . . . 6379 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6379 _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 4.2 0.2 pH 6379 1 temperature 293 0.2 K 6379 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6379 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6379 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6379 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6379 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 6379 1 2 spectrometer_2 Bruker DRX . 750 . . . 6379 1 3 spectrometer_3 Bruker DRX . 800 . . . 6379 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 6379 _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 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 1 2 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 1 3 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 1 4 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 1 6 HN(CA)CB . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6379 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 6379 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6379 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6379 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6379 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6379 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6379 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HN(CA)CB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6379 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.01 external direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6379 1 C 13 DSS 'methyl protons' . . . . ppm 0.01 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6379 1 N 15 DSS 'methyl protons' . . . . ppm 0.01 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6379 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6379 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCO 1 $sample_1 . 6379 1 2 HNCA 1 $sample_1 . 6379 1 3 HN(CO)CA 1 $sample_1 . 6379 1 4 HN(CA)CO 1 $sample_1 . 6379 1 5 HNCACB 1 $sample_1 . 6379 1 6 HN(CA)CB 1 $sample_1 . 6379 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 56.83 0.1 . 1 . . . . . . . . 6379 1 2 . 1 1 2 2 SER C C 13 171.13 0.1 . 1 . . . . . . . . 6379 1 3 . 1 1 2 2 SER CB C 13 62.82 0.1 . 1 . . . . . . . . 6379 1 4 . 1 1 3 3 ASP H H 1 8.88 0.01 . 1 . . . . . . . . 6379 1 5 . 1 1 3 3 ASP N N 15 121.56 0.1 . 1 . . . . . . . . 6379 1 6 . 1 1 3 3 ASP CA C 13 54.60 0.1 . 1 . . . . . . . . 6379 1 7 . 1 1 3 3 ASP C C 13 176.46 0.1 . 1 . . . . . . . . 6379 1 8 . 1 1 3 3 ASP CB C 13 39.81 0.1 . 1 . . . . . . . . 6379 1 9 . 1 1 4 4 LYS H H 1 8.43 0.01 . 1 . . . . . . . . 6379 1 10 . 1 1 4 4 LYS N N 15 120.68 0.1 . 1 . . . . . . . . 6379 1 11 . 1 1 4 4 LYS CA C 13 57.28 0.1 . 1 . . . . . . . . 6379 1 12 . 1 1 4 4 LYS C C 13 177.34 0.1 . 1 . . . . . . . . 6379 1 13 . 1 1 4 4 LYS CB C 13 31.58 0.1 . 1 . . . . . . . . 6379 1 14 . 1 1 5 5 ASP H H 1 8.03 0.01 . 1 . . . . . . . . 6379 1 15 . 1 1 5 5 ASP N N 15 119.08 0.1 . 1 . . . . . . . . 6379 1 16 . 1 1 5 5 ASP CA C 13 54.47 0.1 . 1 . . . . . . . . 6379 1 17 . 1 1 5 5 ASP C C 13 176.96 0.1 . 1 . . . . . . . . 6379 1 18 . 1 1 5 5 ASP CB C 13 40.57 0.1 . 1 . . . . . . . . 6379 1 19 . 1 1 6 6 PHE H H 1 8.52 0.01 . 1 . . . . . . . . 6379 1 20 . 1 1 6 6 PHE N N 15 121.94 0.1 . 1 . . . . . . . . 6379 1 21 . 1 1 6 6 PHE CA C 13 61.30 0.1 . 1 . . . . . . . . 6379 1 22 . 1 1 6 6 PHE C C 13 176.34 0.1 . 1 . . . . . . . . 6379 1 23 . 1 1 6 6 PHE CB C 13 38.13 0.1 . 1 . . . . . . . . 6379 1 24 . 1 1 7 7 PHE H H 1 8.25 0.01 . 1 . . . . . . . . 6379 1 25 . 1 1 7 7 PHE N N 15 117.54 0.1 . 1 . . . . . . . . 6379 1 26 . 1 1 7 7 PHE CA C 13 60.92 0.1 . 1 . . . . . . . . 6379 1 27 . 1 1 7 7 PHE C C 13 179.07 0.1 . 1 . . . . . . . . 6379 1 28 . 1 1 7 7 PHE CB C 13 37.21 0.1 . 1 . . . . . . . . 6379 1 29 . 1 1 8 8 SER H H 1 8.20 0.01 . 1 . . . . . . . . 6379 1 30 . 1 1 8 8 SER N N 15 116.19 0.1 . 1 . . . . . . . . 6379 1 31 . 1 1 8 8 SER CA C 13 61.08 0.1 . 1 . . . . . . . . 6379 1 32 . 1 1 8 8 SER C C 13 176.37 0.1 . 1 . . . . . . . . 6379 1 33 . 1 1 8 8 SER CB C 13 62.52 0.1 . 1 . . . . . . . . 6379 1 34 . 1 1 9 9 TRP H H 1 8.16 0.01 . 1 . . . . . . . . 6379 1 35 . 1 1 9 9 TRP N N 15 125.34 0.1 . 1 . . . . . . . . 6379 1 36 . 1 1 9 9 TRP CA C 13 61.87 0.1 . 1 . . . . . . . . 6379 1 37 . 1 1 9 9 TRP C C 13 177.46 0.1 . 1 . . . . . . . . 6379 1 38 . 1 1 9 9 TRP CB C 13 28.22 0.1 . 1 . . . . . . . . 6379 1 39 . 1 1 10 10 ARG H H 1 8.95 0.01 . 1 . . . . . . . . 6379 1 40 . 1 1 10 10 ARG N N 15 118.60 0.1 . 1 . . . . . . . . 6379 1 41 . 1 1 10 10 ARG CA C 13 59.13 0.1 . 1 . . . . . . . . 6379 1 42 . 1 1 10 10 ARG C C 13 176.84 0.1 . 1 . . . . . . . . 6379 1 43 . 1 1 10 10 ARG CB C 13 28.68 0.1 . 1 . . . . . . . . 6379 1 44 . 1 1 11 11 ARG H H 1 7.47 0.01 . 1 . . . . . . . . 6379 1 45 . 1 1 11 11 ARG N N 15 117.52 0.1 . 1 . . . . . . . . 6379 1 46 . 1 1 11 11 ARG CA C 13 59.19 0.1 . 1 . . . . . . . . 6379 1 47 . 1 1 11 11 ARG C C 13 178.93 0.1 . 1 . . . . . . . . 6379 1 48 . 1 1 11 11 ARG CB C 13 28.98 0.1 . 1 . . . . . . . . 6379 1 49 . 1 1 12 12 THR H H 1 7.73 0.01 . 1 . . . . . . . . 6379 1 50 . 1 1 12 12 THR N N 15 114.84 0.1 . 1 . . . . . . . . 6379 1 51 . 1 1 12 12 THR CA C 13 65.83 0.1 . 1 . . . . . . . . 6379 1 52 . 1 1 12 12 THR C C 13 176.48 0.1 . 1 . . . . . . . . 6379 1 53 . 1 1 12 12 THR CB C 13 68.16 0.1 . 1 . . . . . . . . 6379 1 54 . 1 1 13 13 MET H H 1 8.22 0.01 . 1 . . . . . . . . 6379 1 55 . 1 1 13 13 MET N N 15 120.32 0.1 . 1 . . . . . . . . 6379 1 56 . 1 1 13 13 MET CA C 13 56.13 0.1 . 1 . . . . . . . . 6379 1 57 . 1 1 13 13 MET C C 13 178.69 0.1 . 1 . . . . . . . . 6379 1 58 . 1 1 13 13 MET CB C 13 31.58 0.1 . 1 . . . . . . . . 6379 1 59 . 1 1 14 14 LEU H H 1 8.37 0.01 . 1 . . . . . . . . 6379 1 60 . 1 1 14 14 LEU N N 15 119.50 0.1 . 1 . . . . . . . . 6379 1 61 . 1 1 14 14 LEU CA C 13 58.30 0.1 . 1 . . . . . . . . 6379 1 62 . 1 1 14 14 LEU C C 13 179.93 0.1 . 1 . . . . . . . . 6379 1 63 . 1 1 14 14 LEU CB C 13 39.96 0.1 . 1 . . . . . . . . 6379 1 64 . 1 1 15 15 LEU H H 1 7.06 0.01 . 1 . . . . . . . . 6379 1 65 . 1 1 15 15 LEU N N 15 117.58 0.1 . 1 . . . . . . . . 6379 1 66 . 1 1 15 15 LEU CA C 13 57.09 0.1 . 1 . . . . . . . . 6379 1 67 . 1 1 15 15 LEU C C 13 179.10 0.1 . 1 . . . . . . . . 6379 1 68 . 1 1 15 15 LEU CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 69 . 1 1 16 16 ARG H H 1 7.89 0.01 . 1 . . . . . . . . 6379 1 70 . 1 1 16 16 ARG N N 15 117.52 0.1 . 1 . . . . . . . . 6379 1 71 . 1 1 16 16 ARG CA C 13 59.07 0.1 . 1 . . . . . . . . 6379 1 72 . 1 1 16 16 ARG C C 13 179.96 0.1 . 1 . . . . . . . . 6379 1 73 . 1 1 16 16 ARG CB C 13 28.83 0.1 . 1 . . . . . . . . 6379 1 74 . 1 1 17 17 PHE H H 1 8.48 0.01 . 1 . . . . . . . . 6379 1 75 . 1 1 17 17 PHE N N 15 116.53 0.1 . 1 . . . . . . . . 6379 1 76 . 1 1 17 17 PHE CA C 13 60.98 0.1 . 1 . . . . . . . . 6379 1 77 . 1 1 17 17 PHE C C 13 178.40 0.1 . 1 . . . . . . . . 6379 1 78 . 1 1 17 17 PHE CB C 13 38.13 0.1 . 1 . . . . . . . . 6379 1 79 . 1 1 18 18 GLN H H 1 7.56 0.01 . 1 . . . . . . . . 6379 1 80 . 1 1 18 18 GLN N N 15 116.48 0.1 . 1 . . . . . . . . 6379 1 81 . 1 1 18 18 GLN CA C 13 57.85 0.1 . 1 . . . . . . . . 6379 1 82 . 1 1 18 18 GLN C C 13 176.93 0.1 . 1 . . . . . . . . 6379 1 83 . 1 1 18 18 GLN CB C 13 27.61 0.1 . 1 . . . . . . . . 6379 1 84 . 1 1 19 19 ARG H H 1 7.02 0.01 . 1 . . . . . . . . 6379 1 85 . 1 1 19 19 ARG N N 15 113.58 0.1 . 1 . . . . . . . . 6379 1 86 . 1 1 19 19 ARG CA C 13 55.05 0.1 . 1 . . . . . . . . 6379 1 87 . 1 1 19 19 ARG C C 13 176.63 0.1 . 1 . . . . . . . . 6379 1 88 . 1 1 19 19 ARG CB C 13 30.05 0.1 . 1 . . . . . . . . 6379 1 89 . 1 1 20 20 MET H H 1 7.00 0.01 . 1 . . . . . . . . 6379 1 90 . 1 1 20 20 MET N N 15 119.47 0.1 . 1 . . . . . . . . 6379 1 91 . 1 1 20 20 MET CA C 13 57.66 0.1 . 1 . . . . . . . . 6379 1 92 . 1 1 20 20 MET C C 13 176.63 0.1 . 1 . . . . . . . . 6379 1 93 . 1 1 20 20 MET CB C 13 31.58 0.1 . 1 . . . . . . . . 6379 1 94 . 1 1 21 21 GLU H H 1 8.77 0.01 . 1 . . . . . . . . 6379 1 95 . 1 1 21 21 GLU N N 15 118.48 0.1 . 1 . . . . . . . . 6379 1 96 . 1 1 21 21 GLU CA C 13 55.24 0.1 . 1 . . . . . . . . 6379 1 97 . 1 1 21 21 GLU C C 13 175.37 0.1 . 1 . . . . . . . . 6379 1 98 . 1 1 21 21 GLU CB C 13 30.66 0.1 . 1 . . . . . . . . 6379 1 99 . 1 1 22 22 THR H H 1 7.36 0.01 . 1 . . . . . . . . 6379 1 100 . 1 1 22 22 THR N N 15 108.66 0.1 . 1 . . . . . . . . 6379 1 101 . 1 1 22 22 THR CA C 13 58.75 0.1 . 1 . . . . . . . . 6379 1 102 . 1 1 22 22 THR C C 13 173.78 0.1 . 1 . . . . . . . . 6379 1 103 . 1 1 22 22 THR CB C 13 72.12 0.1 . 1 . . . . . . . . 6379 1 104 . 1 1 23 23 ALA H H 1 8.85 0.01 . 1 . . . . . . . . 6379 1 105 . 1 1 23 23 ALA N N 15 124.13 0.1 . 1 . . . . . . . . 6379 1 106 . 1 1 23 23 ALA CA C 13 54.54 0.1 . 1 . . . . . . . . 6379 1 107 . 1 1 23 23 ALA C C 13 178.19 0.1 . 1 . . . . . . . . 6379 1 108 . 1 1 23 23 ALA CB C 13 16.64 0.1 . 1 . . . . . . . . 6379 1 109 . 1 1 24 24 GLU H H 1 8.26 0.01 . 1 . . . . . . . . 6379 1 110 . 1 1 24 24 GLU N N 15 114.59 0.1 . 1 . . . . . . . . 6379 1 111 . 1 1 24 24 GLU CA C 13 58.43 0.1 . 1 . . . . . . . . 6379 1 112 . 1 1 24 24 GLU C C 13 178.28 0.1 . 1 . . . . . . . . 6379 1 113 . 1 1 24 24 GLU CB C 13 26.85 0.1 . 1 . . . . . . . . 6379 1 114 . 1 1 25 25 GLU H H 1 7.34 0.01 . 1 . . . . . . . . 6379 1 115 . 1 1 25 25 GLU N N 15 117.06 0.1 . 1 . . . . . . . . 6379 1 116 . 1 1 25 25 GLU CA C 13 55.68 0.1 . 1 . . . . . . . . 6379 1 117 . 1 1 25 25 GLU C C 13 178.96 0.1 . 1 . . . . . . . . 6379 1 118 . 1 1 25 25 GLU CB C 13 28.64 0.1 . 1 . . . . . . . . 6379 1 119 . 1 1 26 26 VAL H H 1 7.04 0.01 . 1 . . . . . . . . 6379 1 120 . 1 1 26 26 VAL N N 15 119.94 0.1 . 1 . . . . . . . . 6379 1 121 . 1 1 26 26 VAL CA C 13 65.28 0.1 . 1 . . . . . . . . 6379 1 122 . 1 1 26 26 VAL C C 13 177.75 0.1 . 1 . . . . . . . . 6379 1 123 . 1 1 26 26 VAL CB C 13 30.51 0.1 . 1 . . . . . . . . 6379 1 124 . 1 1 27 27 TYR H H 1 7.59 0.01 . 1 . . . . . . . . 6379 1 125 . 1 1 27 27 TYR N N 15 115.74 0.1 . 1 . . . . . . . . 6379 1 126 . 1 1 27 27 TYR CA C 13 59.00 0.1 . 1 . . . . . . . . 6379 1 127 . 1 1 27 27 TYR C C 13 178.19 0.1 . 1 . . . . . . . . 6379 1 128 . 1 1 27 27 TYR CB C 13 35.54 0.1 . 1 . . . . . . . . 6379 1 129 . 1 1 28 28 HIS H H 1 8.27 0.01 . 1 . . . . . . . . 6379 1 130 . 1 1 28 28 HIS N N 15 117.43 0.1 . 1 . . . . . . . . 6379 1 131 . 1 1 28 28 HIS CA C 13 57.92 0.1 . 1 . . . . . . . . 6379 1 132 . 1 1 28 28 HIS C C 13 176.66 0.1 . 1 . . . . . . . . 6379 1 133 . 1 1 28 28 HIS CB C 13 27.31 0.1 . 1 . . . . . . . . 6379 1 134 . 1 1 29 29 GLU H H 1 7.58 0.01 . 1 . . . . . . . . 6379 1 135 . 1 1 29 29 GLU N N 15 120.03 0.1 . 1 . . . . . . . . 6379 1 136 . 1 1 29 29 GLU CA C 13 58.11 0.1 . 1 . . . . . . . . 6379 1 137 . 1 1 29 29 GLU C C 13 178.60 0.1 . 1 . . . . . . . . 6379 1 138 . 1 1 29 29 GLU CB C 13 28.37 0.1 . 1 . . . . . . . . 6379 1 139 . 1 1 30 30 ILE H H 1 7.83 0.01 . 1 . . . . . . . . 6379 1 140 . 1 1 30 30 ILE N N 15 118.12 0.1 . 1 . . . . . . . . 6379 1 141 . 1 1 30 30 ILE CA C 13 64.93 0.1 . 1 . . . . . . . . 6379 1 142 . 1 1 30 30 ILE C C 13 177.03 0.1 . 1 . . . . . . . . 6379 1 143 . 1 1 30 30 ILE CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 144 . 1 1 31 31 GLU C C 13 178.04 0.1 . 1 . . . . . . . . 6379 1 145 . 1 1 32 32 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 6379 1 146 . 1 1 32 32 LEU N N 15 118.82 0.1 . 1 . . . . . . . . 6379 1 147 . 1 1 32 32 LEU CA C 13 57.47 0.1 . 1 . . . . . . . . 6379 1 148 . 1 1 32 32 LEU C C 13 180.35 0.1 . 1 . . . . . . . . 6379 1 149 . 1 1 32 32 LEU CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 150 . 1 1 33 33 GLN H H 1 8.46 0.01 . 1 . . . . . . . . 6379 1 151 . 1 1 33 33 GLN N N 15 117.98 0.1 . 1 . . . . . . . . 6379 1 152 . 1 1 33 33 GLN CA C 13 57.28 0.1 . 1 . . . . . . . . 6379 1 153 . 1 1 33 33 GLN C C 13 178.79 0.1 . 1 . . . . . . . . 6379 1 154 . 1 1 33 33 GLN CB C 13 26.70 0.1 . 1 . . . . . . . . 6379 1 155 . 1 1 34 34 ALA H H 1 8.55 0.01 . 1 . . . . . . . . 6379 1 156 . 1 1 34 34 ALA N N 15 122.44 0.1 . 1 . . . . . . . . 6379 1 157 . 1 1 34 34 ALA CA C 13 55.17 0.1 . 1 . . . . . . . . 6379 1 158 . 1 1 34 34 ALA C C 13 179.93 0.1 . 1 . . . . . . . . 6379 1 159 . 1 1 34 34 ALA CB C 13 17.73 0.1 . 1 . . . . . . . . 6379 1 160 . 1 1 35 35 GLN H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 161 . 1 1 35 35 GLN N N 15 116.97 0.1 . 1 . . . . . . . . 6379 1 162 . 1 1 35 35 GLN CA C 13 58.36 0.1 . 1 . . . . . . . . 6379 1 163 . 1 1 35 35 GLN C C 13 181.58 0.1 . 1 . . . . . . . . 6379 1 164 . 1 1 35 35 GLN CB C 13 27.00 0.1 . 1 . . . . . . . . 6379 1 165 . 1 1 36 36 GLN H H 1 8.27 0.01 . 1 . . . . . . . . 6379 1 166 . 1 1 36 36 GLN N N 15 120.72 0.1 . 1 . . . . . . . . 6379 1 167 . 1 1 36 36 GLN CA C 13 58.17 0.1 . 1 . . . . . . . . 6379 1 168 . 1 1 36 36 GLN C C 13 177.57 0.1 . 1 . . . . . . . . 6379 1 169 . 1 1 36 36 GLN CB C 13 27.92 0.1 . 1 . . . . . . . . 6379 1 170 . 1 1 37 37 LEU H H 1 7.29 0.01 . 1 . . . . . . . . 6379 1 171 . 1 1 37 37 LEU N N 15 119.36 0.1 . 1 . . . . . . . . 6379 1 172 . 1 1 37 37 LEU CA C 13 54.09 0.1 . 1 . . . . . . . . 6379 1 173 . 1 1 37 37 LEU C C 13 177.70 0.1 . 1 . . . . . . . . 6379 1 174 . 1 1 37 37 LEU CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 175 . 1 1 38 38 GLU H H 1 7.79 0.01 . 1 . . . . . . . . 6379 1 176 . 1 1 38 38 GLU N N 15 110.33 0.1 . 1 . . . . . . . . 6379 1 177 . 1 1 38 38 GLU CA C 13 56.51 0.1 . 1 . . . . . . . . 6379 1 178 . 1 1 38 38 GLU C C 13 175.63 0.1 . 1 . . . . . . . . 6379 1 179 . 1 1 38 38 GLU CB C 13 23.95 0.1 . 1 . . . . . . . . 6379 1 180 . 1 1 39 39 TYR H H 1 8.38 0.01 . 1 . . . . . . . . 6379 1 181 . 1 1 39 39 TYR N N 15 118.61 0.1 . 1 . . . . . . . . 6379 1 182 . 1 1 39 39 TYR CA C 13 58.43 0.1 . 1 . . . . . . . . 6379 1 183 . 1 1 39 39 TYR C C 13 173.63 0.1 . 1 . . . . . . . . 6379 1 184 . 1 1 39 39 TYR CB C 13 37.67 0.1 . 1 . . . . . . . . 6379 1 185 . 1 1 40 40 ASP H H 1 7.62 0.01 . 1 . . . . . . . . 6379 1 186 . 1 1 40 40 ASP N N 15 118.41 0.1 . 1 . . . . . . . . 6379 1 187 . 1 1 40 40 ASP CA C 13 56.20 0.1 . 1 . . . . . . . . 6379 1 188 . 1 1 40 40 ASP C C 13 176.07 0.1 . 1 . . . . . . . . 6379 1 189 . 1 1 40 40 ASP CB C 13 43.01 0.1 . 1 . . . . . . . . 6379 1 190 . 1 1 41 41 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 6379 1 191 . 1 1 41 41 TYR N N 15 114.40 0.1 . 1 . . . . . . . . 6379 1 192 . 1 1 41 41 TYR CA C 13 54.15 0.1 . 1 . . . . . . . . 6379 1 193 . 1 1 41 41 TYR C C 13 174.81 0.1 . 1 . . . . . . . . 6379 1 194 . 1 1 41 41 TYR CB C 13 41.94 0.1 . 1 . . . . . . . . 6379 1 195 . 1 1 42 42 TYR H H 1 8.93 0.01 . 1 . . . . . . . . 6379 1 196 . 1 1 42 42 TYR N N 15 115.34 0.1 . 1 . . . . . . . . 6379 1 197 . 1 1 42 42 TYR CA C 13 54.73 0.1 . 1 . . . . . . . . 6379 1 198 . 1 1 42 42 TYR C C 13 174.22 0.1 . 1 . . . . . . . . 6379 1 199 . 1 1 42 42 TYR CB C 13 43.77 0.1 . 1 . . . . . . . . 6379 1 200 . 1 1 43 43 SER H H 1 9.37 0.01 . 1 . . . . . . . . 6379 1 201 . 1 1 43 43 SER N N 15 113.41 0.1 . 1 . . . . . . . . 6379 1 202 . 1 1 43 43 SER CA C 13 56.39 0.1 . 1 . . . . . . . . 6379 1 203 . 1 1 43 43 SER C C 13 171.71 0.1 . 1 . . . . . . . . 6379 1 204 . 1 1 43 43 SER CB C 13 66.02 0.1 . 1 . . . . . . . . 6379 1 205 . 1 1 44 44 LEU H H 1 9.81 0.01 . 1 . . . . . . . . 6379 1 206 . 1 1 44 44 LEU N N 15 125.53 0.1 . 1 . . . . . . . . 6379 1 207 . 1 1 44 44 LEU CA C 13 53.32 0.1 . 1 . . . . . . . . 6379 1 208 . 1 1 44 44 LEU C C 13 174.28 0.1 . 1 . . . . . . . . 6379 1 209 . 1 1 44 44 LEU CB C 13 44.23 0.1 . 1 . . . . . . . . 6379 1 210 . 1 1 45 45 CYS H H 1 9.16 0.01 . 1 . . . . . . . . 6379 1 211 . 1 1 45 45 CYS N N 15 126.64 0.1 . 1 . . . . . . . . 6379 1 212 . 1 1 45 45 CYS CA C 13 56.26 0.1 . 1 . . . . . . . . 6379 1 213 . 1 1 45 45 CYS C C 13 172.92 0.1 . 1 . . . . . . . . 6379 1 214 . 1 1 45 45 CYS CB C 13 29.14 0.1 . 1 . . . . . . . . 6379 1 215 . 1 1 46 46 VAL H H 1 9.31 0.01 . 1 . . . . . . . . 6379 1 216 . 1 1 46 46 VAL N N 15 127.44 0.1 . 1 . . . . . . . . 6379 1 217 . 1 1 46 46 VAL CA C 13 59.83 0.1 . 1 . . . . . . . . 6379 1 218 . 1 1 46 46 VAL C C 13 174.78 0.1 . 1 . . . . . . . . 6379 1 219 . 1 1 46 46 VAL CB C 13 34.01 0.1 . 1 . . . . . . . . 6379 1 220 . 1 1 47 47 ARG H H 1 9.36 0.01 . 1 . . . . . . . . 6379 1 221 . 1 1 47 47 ARG N N 15 125.68 0.1 . 1 . . . . . . . . 6379 1 222 . 1 1 47 47 ARG CA C 13 54.09 0.1 . 1 . . . . . . . . 6379 1 223 . 1 1 47 47 ARG C C 13 175.04 0.1 . 1 . . . . . . . . 6379 1 224 . 1 1 47 47 ARG CB C 13 32.95 0.1 . 1 . . . . . . . . 6379 1 225 . 1 1 48 48 HIS H H 1 9.12 0.01 . 1 . . . . . . . . 6379 1 226 . 1 1 48 48 HIS N N 15 122.22 0.1 . 1 . . . . . . . . 6379 1 227 . 1 1 48 48 HIS CA C 13 52.18 0.1 . 1 . . . . . . . . 6379 1 228 . 1 1 48 48 HIS C C 13 171.47 0.1 . 1 . . . . . . . . 6379 1 229 . 1 1 48 48 HIS CB C 13 29.29 0.1 . 1 . . . . . . . . 6379 1 230 . 1 1 49 49 PRO C C 13 175.95 0.1 . 1 . . . . . . . . 6379 1 231 . 1 1 50 50 VAL H H 1 8.45 0.01 . 1 . . . . . . . . 6379 1 232 . 1 1 50 50 VAL N N 15 123.06 0.1 . 1 . . . . . . . . 6379 1 233 . 1 1 50 50 VAL CA C 13 59.12 0.1 . 1 . . . . . . . . 6379 1 234 . 1 1 50 50 VAL C C 13 175.48 0.1 . 1 . . . . . . . . 6379 1 235 . 1 1 50 50 VAL CB C 13 33.57 0.1 . 1 . . . . . . . . 6379 1 236 . 1 1 51 51 PRO C C 13 177.04 0.1 . 1 . . . . . . . . 6379 1 237 . 1 1 52 52 PHE H H 1 8.30 0.01 . 1 . . . . . . . . 6379 1 238 . 1 1 52 52 PHE N N 15 115.36 0.1 . 1 . . . . . . . . 6379 1 239 . 1 1 52 52 PHE CA C 13 58.68 0.1 . 1 . . . . . . . . 6379 1 240 . 1 1 52 52 PHE C C 13 175.22 0.1 . 1 . . . . . . . . 6379 1 241 . 1 1 52 52 PHE CB C 13 36.76 0.1 . 1 . . . . . . . . 6379 1 242 . 1 1 53 53 THR H H 1 7.75 0.01 . 1 . . . . . . . . 6379 1 243 . 1 1 53 53 THR N N 15 113.56 0.1 . 1 . . . . . . . . 6379 1 244 . 1 1 53 53 THR CA C 13 59.90 0.1 . 1 . . . . . . . . 6379 1 245 . 1 1 53 53 THR C C 13 173.54 0.1 . 1 . . . . . . . . 6379 1 246 . 1 1 53 53 THR CB C 13 69.62 0.1 . 1 . . . . . . . . 6379 1 247 . 1 1 54 54 ARG H H 1 8.14 0.01 . 1 . . . . . . . . 6379 1 248 . 1 1 54 54 ARG N N 15 122.51 0.1 . 1 . . . . . . . . 6379 1 249 . 1 1 54 54 ARG CA C 13 53.96 0.1 . 1 . . . . . . . . 6379 1 250 . 1 1 54 54 ARG C C 13 173.51 0.1 . 1 . . . . . . . . 6379 1 251 . 1 1 54 54 ARG CB C 13 28.53 0.1 . 1 . . . . . . . . 6379 1 252 . 1 1 55 55 PRO C C 13 176.61 0.1 . 1 . . . . . . . . 6379 1 253 . 1 1 56 56 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 6379 1 254 . 1 1 56 56 LYS N N 15 122.12 0.1 . 1 . . . . . . . . 6379 1 255 . 1 1 56 56 LYS CA C 13 55.37 0.1 . 1 . . . . . . . . 6379 1 256 . 1 1 56 56 LYS C C 13 176.00 0.1 . 1 . . . . . . . . 6379 1 257 . 1 1 56 56 LYS CB C 13 31.58 0.1 . 1 . . . . . . . . 6379 1 258 . 1 1 57 57 VAL H H 1 8.50 0.01 . 1 . . . . . . . . 6379 1 259 . 1 1 57 57 VAL N N 15 123.98 0.1 . 1 . . . . . . . . 6379 1 260 . 1 1 57 57 VAL CA C 13 60.53 0.1 . 1 . . . . . . . . 6379 1 261 . 1 1 57 57 VAL C C 13 174.58 0.1 . 1 . . . . . . . . 6379 1 262 . 1 1 57 57 VAL CB C 13 33.25 0.1 . 1 . . . . . . . . 6379 1 263 . 1 1 58 58 ALA H H 1 8.82 0.01 . 1 . . . . . . . . 6379 1 264 . 1 1 58 58 ALA N N 15 129.36 0.1 . 1 . . . . . . . . 6379 1 265 . 1 1 58 58 ALA CA C 13 50.39 0.1 . 1 . . . . . . . . 6379 1 266 . 1 1 58 58 ALA C C 13 175.35 0.1 . 1 . . . . . . . . 6379 1 267 . 1 1 58 58 ALA CB C 13 21.67 0.1 . 1 . . . . . . . . 6379 1 268 . 1 1 59 59 PHE H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 269 . 1 1 59 59 PHE N N 15 115.28 0.1 . 1 . . . . . . . . 6379 1 270 . 1 1 59 59 PHE CA C 13 55.11 0.1 . 1 . . . . . . . . 6379 1 271 . 1 1 59 59 PHE C C 13 172.99 0.1 . 1 . . . . . . . . 6379 1 272 . 1 1 59 59 PHE CB C 13 42.24 0.1 . 1 . . . . . . . . 6379 1 273 . 1 1 60 60 TYR H H 1 8.79 0.01 . 1 . . . . . . . . 6379 1 274 . 1 1 60 60 TYR N N 15 119.70 0.1 . 1 . . . . . . . . 6379 1 275 . 1 1 60 60 TYR CA C 13 56.26 0.1 . 1 . . . . . . . . 6379 1 276 . 1 1 60 60 TYR C C 13 174.49 0.1 . 1 . . . . . . . . 6379 1 277 . 1 1 60 60 TYR CB C 13 40.42 0.1 . 1 . . . . . . . . 6379 1 278 . 1 1 61 61 THR H H 1 8.61 0.01 . 1 . . . . . . . . 6379 1 279 . 1 1 61 61 THR N N 15 118.31 0.1 . 1 . . . . . . . . 6379 1 280 . 1 1 61 61 THR CA C 13 59.70 0.1 . 1 . . . . . . . . 6379 1 281 . 1 1 61 61 THR C C 13 170.79 0.1 . 1 . . . . . . . . 6379 1 282 . 1 1 61 61 THR CB C 13 68.00 0.1 . 1 . . . . . . . . 6379 1 283 . 1 1 62 62 ASN H H 1 6.89 0.01 . 1 . . . . . . . . 6379 1 284 . 1 1 62 62 ASN N N 15 122.32 0.1 . 1 . . . . . . . . 6379 1 285 . 1 1 62 62 ASN CA C 13 51.73 0.1 . 1 . . . . . . . . 6379 1 286 . 1 1 62 62 ASN C C 13 175.76 0.1 . 1 . . . . . . . . 6379 1 287 . 1 1 62 62 ASN CB C 13 37.52 0.1 . 1 . . . . . . . . 6379 1 288 . 1 1 63 63 TYR H H 1 8.64 0.01 . 1 . . . . . . . . 6379 1 289 . 1 1 63 63 TYR N N 15 119.23 0.1 . 1 . . . . . . . . 6379 1 290 . 1 1 63 63 TYR CA C 13 53.64 0.1 . 1 . . . . . . . . 6379 1 291 . 1 1 63 63 TYR CB C 13 36.45 0.1 . 1 . . . . . . . . 6379 1 292 . 1 1 64 64 PRO C C 13 178.70 0.1 . 1 . . . . . . . . 6379 1 293 . 1 1 65 65 GLU H H 1 9.11 0.01 . 1 . . . . . . . . 6379 1 294 . 1 1 65 65 GLU N N 15 126.62 0.1 . 1 . . . . . . . . 6379 1 295 . 1 1 65 65 GLU CA C 13 59.07 0.1 . 1 . . . . . . . . 6379 1 296 . 1 1 65 65 GLU C C 13 178.05 0.1 . 1 . . . . . . . . 6379 1 297 . 1 1 65 65 GLU CB C 13 27.46 0.1 . 1 . . . . . . . . 6379 1 298 . 1 1 66 66 ALA H H 1 9.03 0.01 . 1 . . . . . . . . 6379 1 299 . 1 1 66 66 ALA N N 15 118.66 0.1 . 1 . . . . . . . . 6379 1 300 . 1 1 66 66 ALA CA C 13 54.47 0.1 . 1 . . . . . . . . 6379 1 301 . 1 1 66 66 ALA C C 13 181.18 0.1 . 1 . . . . . . . . 6379 1 302 . 1 1 66 66 ALA CB C 13 17.55 0.1 . 1 . . . . . . . . 6379 1 303 . 1 1 67 67 TRP H H 1 7.53 0.01 . 1 . . . . . . . . 6379 1 304 . 1 1 67 67 TRP N N 15 115.63 0.1 . 1 . . . . . . . . 6379 1 305 . 1 1 67 67 TRP CA C 13 56.90 0.1 . 1 . . . . . . . . 6379 1 306 . 1 1 67 67 TRP C C 13 175.11 0.1 . 1 . . . . . . . . 6379 1 307 . 1 1 67 67 TRP CB C 13 30.20 0.1 . 1 . . . . . . . . 6379 1 308 . 1 1 68 68 VAL H H 1 7.57 0.01 . 1 . . . . . . . . 6379 1 309 . 1 1 68 68 VAL N N 15 118.31 0.1 . 1 . . . . . . . . 6379 1 310 . 1 1 68 68 VAL CA C 13 66.40 0.1 . 1 . . . . . . . . 6379 1 311 . 1 1 68 68 VAL C C 13 178.29 0.1 . 1 . . . . . . . . 6379 1 312 . 1 1 68 68 VAL CB C 13 30.81 0.1 . 1 . . . . . . . . 6379 1 313 . 1 1 69 69 SER H H 1 8.36 0.01 . 1 . . . . . . . . 6379 1 314 . 1 1 69 69 SER N N 15 110.93 0.1 . 1 . . . . . . . . 6379 1 315 . 1 1 69 69 SER CA C 13 60.85 0.1 . 1 . . . . . . . . 6379 1 316 . 1 1 69 69 SER C C 13 176.82 0.1 . 1 . . . . . . . . 6379 1 317 . 1 1 69 69 SER CB C 13 61.91 0.1 . 1 . . . . . . . . 6379 1 318 . 1 1 70 70 TYR H H 1 7.24 0.01 . 1 . . . . . . . . 6379 1 319 . 1 1 70 70 TYR N N 15 125.29 0.1 . 1 . . . . . . . . 6379 1 320 . 1 1 70 70 TYR CA C 13 61.30 0.1 . 1 . . . . . . . . 6379 1 321 . 1 1 70 70 TYR C C 13 176.82 0.1 . 1 . . . . . . . . 6379 1 322 . 1 1 70 70 TYR CB C 13 37.98 0.1 . 1 . . . . . . . . 6379 1 323 . 1 1 71 71 TYR H H 1 8.38 0.01 . 1 . . . . . . . . 6379 1 324 . 1 1 71 71 TYR N N 15 119.20 0.1 . 1 . . . . . . . . 6379 1 325 . 1 1 71 71 TYR CA C 13 59.51 0.1 . 1 . . . . . . . . 6379 1 326 . 1 1 71 71 TYR C C 13 179.82 0.1 . 1 . . . . . . . . 6379 1 327 . 1 1 71 71 TYR CB C 13 37.37 0.1 . 1 . . . . . . . . 6379 1 328 . 1 1 72 72 GLN H H 1 7.82 0.01 . 1 . . . . . . . . 6379 1 329 . 1 1 72 72 GLN N N 15 115.28 0.1 . 1 . . . . . . . . 6379 1 330 . 1 1 72 72 GLN CA C 13 58.49 0.1 . 1 . . . . . . . . 6379 1 331 . 1 1 72 72 GLN C C 13 179.12 0.1 . 1 . . . . . . . . 6379 1 332 . 1 1 72 72 GLN CB C 13 28.68 0.1 . 1 . . . . . . . . 6379 1 333 . 1 1 73 73 ALA H H 1 7.94 0.01 . 1 . . . . . . . . 6379 1 334 . 1 1 73 73 ALA N N 15 123.46 0.1 . 1 . . . . . . . . 6379 1 335 . 1 1 73 73 ALA CA C 13 54.35 0.1 . 1 . . . . . . . . 6379 1 336 . 1 1 73 73 ALA C C 13 179.71 0.1 . 1 . . . . . . . . 6379 1 337 . 1 1 73 73 ALA CB C 13 16.79 0.1 . 1 . . . . . . . . 6379 1 338 . 1 1 74 74 LYS H H 1 7.12 0.01 . 1 . . . . . . . . 6379 1 339 . 1 1 74 74 LYS N N 15 113.22 0.1 . 1 . . . . . . . . 6379 1 340 . 1 1 74 74 LYS CA C 13 53.01 0.1 . 1 . . . . . . . . 6379 1 341 . 1 1 74 74 LYS C C 13 175.70 0.1 . 1 . . . . . . . . 6379 1 342 . 1 1 74 74 LYS CB C 13 28.37 0.1 . 1 . . . . . . . . 6379 1 343 . 1 1 75 75 ASN H H 1 7.42 0.01 . 1 . . . . . . . . 6379 1 344 . 1 1 75 75 ASN N N 15 115.02 0.1 . 1 . . . . . . . . 6379 1 345 . 1 1 75 75 ASN CA C 13 53.32 0.1 . 1 . . . . . . . . 6379 1 346 . 1 1 75 75 ASN C C 13 176.70 0.1 . 1 . . . . . . . . 6379 1 347 . 1 1 75 75 ASN CB C 13 36.00 0.1 . 1 . . . . . . . . 6379 1 348 . 1 1 76 76 PHE H H 1 6.99 0.01 . 1 . . . . . . . . 6379 1 349 . 1 1 76 76 PHE N N 15 114.74 0.1 . 1 . . . . . . . . 6379 1 350 . 1 1 76 76 PHE CA C 13 55.24 0.1 . 1 . . . . . . . . 6379 1 351 . 1 1 76 76 PHE C C 13 177.14 0.1 . 1 . . . . . . . . 6379 1 352 . 1 1 76 76 PHE CB C 13 34.47 0.1 . 1 . . . . . . . . 6379 1 353 . 1 1 77 77 LEU H H 1 8.40 0.01 . 1 . . . . . . . . 6379 1 354 . 1 1 77 77 LEU N N 15 122.58 0.1 . 1 . . . . . . . . 6379 1 355 . 1 1 77 77 LEU CA C 13 57.47 0.1 . 1 . . . . . . . . 6379 1 356 . 1 1 77 77 LEU C C 13 178.73 0.1 . 1 . . . . . . . . 6379 1 357 . 1 1 77 77 LEU CB C 13 41.79 0.1 . 1 . . . . . . . . 6379 1 358 . 1 1 78 78 ALA H H 1 6.93 0.01 . 1 . . . . . . . . 6379 1 359 . 1 1 78 78 ALA N N 15 114.17 0.1 . 1 . . . . . . . . 6379 1 360 . 1 1 78 78 ALA CA C 13 53.32 0.1 . 1 . . . . . . . . 6379 1 361 . 1 1 78 78 ALA C C 13 178.76 0.1 . 1 . . . . . . . . 6379 1 362 . 1 1 78 78 ALA CB C 13 18.77 0.1 . 1 . . . . . . . . 6379 1 363 . 1 1 79 79 ILE H H 1 7.17 0.01 . 1 . . . . . . . . 6379 1 364 . 1 1 79 79 ILE N N 15 106.53 0.1 . 1 . . . . . . . . 6379 1 365 . 1 1 79 79 ILE CA C 13 59.07 0.1 . 1 . . . . . . . . 6379 1 366 . 1 1 79 79 ILE C C 13 175.76 0.1 . 1 . . . . . . . . 6379 1 367 . 1 1 79 79 ILE CB C 13 39.50 0.1 . 1 . . . . . . . . 6379 1 368 . 1 1 80 80 ASP H H 1 7.09 0.01 . 1 . . . . . . . . 6379 1 369 . 1 1 80 80 ASP N N 15 123.20 0.1 . 1 . . . . . . . . 6379 1 370 . 1 1 80 80 ASP CA C 13 51.98 0.1 . 1 . . . . . . . . 6379 1 371 . 1 1 80 80 ASP C C 13 176.67 0.1 . 1 . . . . . . . . 6379 1 372 . 1 1 80 80 ASP CB C 13 40.26 0.1 . 1 . . . . . . . . 6379 1 373 . 1 1 81 81 PRO CA C 13 63.40 0.1 . 1 . . . . . . . . 6379 1 374 . 1 1 81 81 PRO C C 13 178.97 0.1 . 1 . . . . . . . . 6379 1 375 . 1 1 82 82 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 6379 1 376 . 1 1 82 82 VAL N N 15 113.39 0.1 . 1 . . . . . . . . 6379 1 377 . 1 1 82 82 VAL CA C 13 61.17 0.1 . 1 . . . . . . . . 6379 1 378 . 1 1 82 82 VAL C C 13 172.46 0.1 . 1 . . . . . . . . 6379 1 379 . 1 1 82 82 VAL CB C 13 28.37 0.1 . 1 . . . . . . . . 6379 1 380 . 1 1 83 83 LEU H H 1 6.41 0.01 . 1 . . . . . . . . 6379 1 381 . 1 1 83 83 LEU N N 15 112.25 0.1 . 1 . . . . . . . . 6379 1 382 . 1 1 83 83 LEU CA C 13 51.28 0.1 . 1 . . . . . . . . 6379 1 383 . 1 1 83 83 LEU C C 13 175.53 0.1 . 1 . . . . . . . . 6379 1 384 . 1 1 83 83 LEU CB C 13 40.42 0.1 . 1 . . . . . . . . 6379 1 385 . 1 1 84 84 ASN H H 1 6.80 0.01 . 1 . . . . . . . . 6379 1 386 . 1 1 84 84 ASN N N 15 116.59 0.1 . 1 . . . . . . . . 6379 1 387 . 1 1 84 84 ASN CA C 13 48.35 0.1 . 1 . . . . . . . . 6379 1 388 . 1 1 84 84 ASN C C 13 178.07 0.1 . 1 . . . . . . . . 6379 1 389 . 1 1 84 84 ASN CB C 13 38.89 0.1 . 1 . . . . . . . . 6379 1 390 . 1 1 85 85 PRO CA C 13 64.36 0.1 . 1 . . . . . . . . 6379 1 391 . 1 1 85 85 PRO C C 13 177.70 0.1 . 1 . . . . . . . . 6379 1 392 . 1 1 86 86 GLU H H 1 7.75 0.01 . 1 . . . . . . . . 6379 1 393 . 1 1 86 86 GLU N N 15 114.78 0.1 . 1 . . . . . . . . 6379 1 394 . 1 1 86 86 GLU CA C 13 57.28 0.1 . 1 . . . . . . . . 6379 1 395 . 1 1 86 86 GLU C C 13 177.32 0.1 . 1 . . . . . . . . 6379 1 396 . 1 1 86 86 GLU CB C 13 27.76 0.1 . 1 . . . . . . . . 6379 1 397 . 1 1 87 87 ASN H H 1 7.80 0.01 . 1 . . . . . . . . 6379 1 398 . 1 1 87 87 ASN N N 15 113.00 0.1 . 1 . . . . . . . . 6379 1 399 . 1 1 87 87 ASN CA C 13 53.07 0.1 . 1 . . . . . . . . 6379 1 400 . 1 1 87 87 ASN C C 13 174.14 0.1 . 1 . . . . . . . . 6379 1 401 . 1 1 87 87 ASN CB C 13 38.13 0.1 . 1 . . . . . . . . 6379 1 402 . 1 1 88 88 PHE H H 1 7.38 0.01 . 1 . . . . . . . . 6379 1 403 . 1 1 88 88 PHE N N 15 118.31 0.1 . 1 . . . . . . . . 6379 1 404 . 1 1 88 88 PHE CA C 13 58.24 0.1 . 1 . . . . . . . . 6379 1 405 . 1 1 88 88 PHE C C 13 175.41 0.1 . 1 . . . . . . . . 6379 1 406 . 1 1 88 88 PHE CB C 13 40.26 0.1 . 1 . . . . . . . . 6379 1 407 . 1 1 89 89 SER H H 1 8.41 0.01 . 1 . . . . . . . . 6379 1 408 . 1 1 89 89 SER N N 15 115.25 0.1 . 1 . . . . . . . . 6379 1 409 . 1 1 89 89 SER CA C 13 57.34 0.1 . 1 . . . . . . . . 6379 1 410 . 1 1 89 89 SER C C 13 174.91 0.1 . 1 . . . . . . . . 6379 1 411 . 1 1 89 89 SER CB C 13 63.13 0.1 . 1 . . . . . . . . 6379 1 412 . 1 1 90 90 GLN H H 1 9.32 0.01 . 1 . . . . . . . . 6379 1 413 . 1 1 90 90 GLN N N 15 123.81 0.1 . 1 . . . . . . . . 6379 1 414 . 1 1 90 90 GLN CA C 13 56.07 0.1 . 1 . . . . . . . . 6379 1 415 . 1 1 90 90 GLN C C 13 176.73 0.1 . 1 . . . . . . . . 6379 1 416 . 1 1 91 91 GLY H H 1 8.72 0.01 . 1 . . . . . . . . 6379 1 417 . 1 1 91 91 GLY N N 15 103.32 0.1 . 1 . . . . . . . . 6379 1 418 . 1 1 91 91 GLY CA C 13 46.14 0.1 . 1 . . . . . . . . 6379 1 419 . 1 1 91 91 GLY C C 13 172.17 0.1 . 1 . . . . . . . . 6379 1 420 . 1 1 92 92 HIS H H 1 7.96 0.01 . 1 . . . . . . . . 6379 1 421 . 1 1 92 92 HIS N N 15 117.10 0.1 . 1 . . . . . . . . 6379 1 422 . 1 1 92 92 HIS CA C 13 54.09 0.1 . 1 . . . . . . . . 6379 1 423 . 1 1 92 92 HIS C C 13 173.76 0.1 . 1 . . . . . . . . 6379 1 424 . 1 1 92 92 HIS CB C 13 31.88 0.1 . 1 . . . . . . . . 6379 1 425 . 1 1 93 93 LEU H H 1 8.79 0.01 . 1 . . . . . . . . 6379 1 426 . 1 1 93 93 LEU N N 15 121.70 0.1 . 1 . . . . . . . . 6379 1 427 . 1 1 93 93 LEU CA C 13 54.41 0.1 . 1 . . . . . . . . 6379 1 428 . 1 1 93 93 LEU C C 13 174.67 0.1 . 1 . . . . . . . . 6379 1 429 . 1 1 93 93 LEU CB C 13 43.23 0.1 . 1 . . . . . . . . 6379 1 430 . 1 1 94 94 MET H H 1 8.71 0.01 . 1 . . . . . . . . 6379 1 431 . 1 1 94 94 MET N N 15 123.89 0.1 . 1 . . . . . . . . 6379 1 432 . 1 1 94 94 MET CA C 13 53.58 0.1 . 1 . . . . . . . . 6379 1 433 . 1 1 94 94 MET C C 13 175.53 0.1 . 1 . . . . . . . . 6379 1 434 . 1 1 94 94 MET CB C 13 32.95 0.1 . 1 . . . . . . . . 6379 1 435 . 1 1 95 95 TRP H H 1 8.55 0.01 . 1 . . . . . . . . 6379 1 436 . 1 1 95 95 TRP N N 15 123.97 0.1 . 1 . . . . . . . . 6379 1 437 . 1 1 95 95 TRP CA C 13 56.13 0.1 . 1 . . . . . . . . 6379 1 438 . 1 1 95 95 TRP C C 13 175.47 0.1 . 1 . . . . . . . . 6379 1 439 . 1 1 95 95 TRP CB C 13 28.37 0.1 . 1 . . . . . . . . 6379 1 440 . 1 1 96 96 ASN H H 1 6.86 0.01 . 1 . . . . . . . . 6379 1 441 . 1 1 96 96 ASN N N 15 116.78 0.1 . 1 . . . . . . . . 6379 1 442 . 1 1 96 96 ASN CA C 13 51.67 0.1 . 1 . . . . . . . . 6379 1 443 . 1 1 96 96 ASN C C 13 173.67 0.1 . 1 . . . . . . . . 6379 1 444 . 1 1 96 96 ASN CB C 13 39.35 0.1 . 1 . . . . . . . . 6379 1 445 . 1 1 97 97 ASP H H 1 8.74 0.01 . 1 . . . . . . . . 6379 1 446 . 1 1 97 97 ASP N N 15 118.20 0.1 . 1 . . . . . . . . 6379 1 447 . 1 1 97 97 ASP CA C 13 57.73 0.1 . 1 . . . . . . . . 6379 1 448 . 1 1 97 97 ASP C C 13 178.94 0.1 . 1 . . . . . . . . 6379 1 449 . 1 1 97 97 ASP CB C 13 39.35 0.1 . 1 . . . . . . . . 6379 1 450 . 1 1 98 98 ASP H H 1 8.31 0.01 . 1 . . . . . . . . 6379 1 451 . 1 1 98 98 ASP N N 15 119.29 0.1 . 1 . . . . . . . . 6379 1 452 . 1 1 98 98 ASP CA C 13 56.58 0.1 . 1 . . . . . . . . 6379 1 453 . 1 1 98 98 ASP C C 13 178.56 0.1 . 1 . . . . . . . . 6379 1 454 . 1 1 98 98 ASP CB C 13 38.74 0.1 . 1 . . . . . . . . 6379 1 455 . 1 1 99 99 LEU H H 1 7.62 0.01 . 1 . . . . . . . . 6379 1 456 . 1 1 99 99 LEU N N 15 121.58 0.1 . 1 . . . . . . . . 6379 1 457 . 1 1 99 99 LEU CA C 13 56.26 0.1 . 1 . . . . . . . . 6379 1 458 . 1 1 99 99 LEU C C 13 177.18 0.1 . 1 . . . . . . . . 6379 1 459 . 1 1 99 99 LEU CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 460 . 1 1 100 100 PHE H H 1 6.80 0.01 . 1 . . . . . . . . 6379 1 461 . 1 1 100 100 PHE N N 15 112.14 0.1 . 1 . . . . . . . . 6379 1 462 . 1 1 100 100 PHE CA C 13 57.15 0.1 . 1 . . . . . . . . 6379 1 463 . 1 1 100 100 PHE C C 13 176.67 0.1 . 1 . . . . . . . . 6379 1 464 . 1 1 100 100 PHE CB C 13 37.45 0.1 . 1 . . . . . . . . 6379 1 465 . 1 1 101 101 SER H H 1 7.53 0.01 . 1 . . . . . . . . 6379 1 466 . 1 1 101 101 SER N N 15 116.87 0.1 . 1 . . . . . . . . 6379 1 467 . 1 1 101 101 SER CA C 13 62.19 0.1 . 1 . . . . . . . . 6379 1 468 . 1 1 101 101 SER C C 13 175.94 0.1 . 1 . . . . . . . . 6379 1 469 . 1 1 102 102 GLU H H 1 8.41 0.01 . 1 . . . . . . . . 6379 1 470 . 1 1 102 102 GLU N N 15 118.61 0.1 . 1 . . . . . . . . 6379 1 471 . 1 1 102 102 GLU CA C 13 54.79 0.1 . 1 . . . . . . . . 6379 1 472 . 1 1 102 102 GLU C C 13 175.14 0.1 . 1 . . . . . . . . 6379 1 473 . 1 1 102 102 GLU CB C 13 27.00 0.1 . 1 . . . . . . . . 6379 1 474 . 1 1 103 103 ALA H H 1 8.06 0.01 . 1 . . . . . . . . 6379 1 475 . 1 1 103 103 ALA N N 15 126.41 0.1 . 1 . . . . . . . . 6379 1 476 . 1 1 103 103 ALA CA C 13 49.82 0.1 . 1 . . . . . . . . 6379 1 477 . 1 1 103 103 ALA C C 13 176.64 0.1 . 1 . . . . . . . . 6379 1 478 . 1 1 103 103 ALA CB C 13 19.08 0.1 . 1 . . . . . . . . 6379 1 479 . 1 1 104 104 GLN H H 1 8.91 0.01 . 1 . . . . . . . . 6379 1 480 . 1 1 104 104 GLN N N 15 121.74 0.1 . 1 . . . . . . . . 6379 1 481 . 1 1 104 104 GLN CA C 13 60.85 0.1 . 1 . . . . . . . . 6379 1 482 . 1 1 104 104 GLN CB C 13 25.33 0.1 . 1 . . . . . . . . 6379 1 483 . 1 1 105 105 PRO CA C 13 65.76 0.1 . 1 . . . . . . . . 6379 1 484 . 1 1 105 105 PRO C C 13 179.85 0.1 . 1 . . . . . . . . 6379 1 485 . 1 1 106 106 LEU H H 1 6.56 0.01 . 1 . . . . . . . . 6379 1 486 . 1 1 106 106 LEU N N 15 117.53 0.1 . 1 . . . . . . . . 6379 1 487 . 1 1 106 106 LEU CA C 13 57.22 0.1 . 1 . . . . . . . . 6379 1 488 . 1 1 106 106 LEU C C 13 177.00 0.1 . 1 . . . . . . . . 6379 1 489 . 1 1 106 106 LEU CB C 13 40.26 0.1 . 1 . . . . . . . . 6379 1 490 . 1 1 107 107 TRP H H 1 7.51 0.01 . 1 . . . . . . . . 6379 1 491 . 1 1 107 107 TRP N N 15 121.30 0.1 . 1 . . . . . . . . 6379 1 492 . 1 1 107 107 TRP CA C 13 57.02 0.1 . 1 . . . . . . . . 6379 1 493 . 1 1 107 107 TRP C C 13 178.25 0.1 . 1 . . . . . . . . 6379 1 494 . 1 1 107 107 TRP CB C 13 31.58 0.1 . 1 . . . . . . . . 6379 1 495 . 1 1 108 108 GLU H H 1 8.77 0.01 . 1 . . . . . . . . 6379 1 496 . 1 1 108 108 GLU N N 15 118.47 0.1 . 1 . . . . . . . . 6379 1 497 . 1 1 108 108 GLU CA C 13 58.68 0.1 . 1 . . . . . . . . 6379 1 498 . 1 1 108 108 GLU C C 13 179.21 0.1 . 1 . . . . . . . . 6379 1 499 . 1 1 108 108 GLU CB C 13 28.07 0.1 . 1 . . . . . . . . 6379 1 500 . 1 1 109 109 ALA H H 1 7.72 0.01 . 1 . . . . . . . . 6379 1 501 . 1 1 109 109 ALA N N 15 120.82 0.1 . 1 . . . . . . . . 6379 1 502 . 1 1 109 109 ALA CA C 13 54.09 0.1 . 1 . . . . . . . . 6379 1 503 . 1 1 109 109 ALA C C 13 180.29 0.1 . 1 . . . . . . . . 6379 1 504 . 1 1 109 109 ALA CB C 13 18.01 0.1 . 1 . . . . . . . . 6379 1 505 . 1 1 110 110 ALA H H 1 9.08 0.01 . 1 . . . . . . . . 6379 1 506 . 1 1 110 110 ALA N N 15 127.67 0.1 . 1 . . . . . . . . 6379 1 507 . 1 1 110 110 ALA CA C 13 54.66 0.1 . 1 . . . . . . . . 6379 1 508 . 1 1 110 110 ALA C C 13 180.03 0.1 . 1 . . . . . . . . 6379 1 509 . 1 1 110 110 ALA CB C 13 16.18 0.1 . 1 . . . . . . . . 6379 1 510 . 1 1 111 111 ARG H H 1 7.41 0.01 . 1 . . . . . . . . 6379 1 511 . 1 1 111 111 ARG N N 15 118.64 0.1 . 1 . . . . . . . . 6379 1 512 . 1 1 111 111 ARG CA C 13 58.62 0.1 . 1 . . . . . . . . 6379 1 513 . 1 1 111 111 ARG C C 13 180.82 0.1 . 1 . . . . . . . . 6379 1 514 . 1 1 111 111 ARG CB C 13 28.53 0.1 . 1 . . . . . . . . 6379 1 515 . 1 1 112 112 ALA H H 1 7.52 0.01 . 1 . . . . . . . . 6379 1 516 . 1 1 112 112 ALA N N 15 121.36 0.1 . 1 . . . . . . . . 6379 1 517 . 1 1 112 112 ALA CA C 13 53.71 0.1 . 1 . . . . . . . . 6379 1 518 . 1 1 112 112 ALA C C 13 178.82 0.1 . 1 . . . . . . . . 6379 1 519 . 1 1 112 112 ALA CB C 13 16.94 0.1 . 1 . . . . . . . . 6379 1 520 . 1 1 113 113 HIS H H 1 7.25 0.01 . 1 . . . . . . . . 6379 1 521 . 1 1 113 113 HIS N N 15 113.00 0.1 . 1 . . . . . . . . 6379 1 522 . 1 1 113 113 HIS CA C 13 56.20 0.1 . 1 . . . . . . . . 6379 1 523 . 1 1 113 113 HIS C C 13 173.23 0.1 . 1 . . . . . . . . 6379 1 524 . 1 1 113 113 HIS CB C 13 27.00 0.1 . 1 . . . . . . . . 6379 1 525 . 1 1 114 114 GLY H H 1 7.42 0.01 . 1 . . . . . . . . 6379 1 526 . 1 1 114 114 GLY N N 15 106.24 0.1 . 1 . . . . . . . . 6379 1 527 . 1 1 114 114 GLY CA C 13 45.29 0.1 . 1 . . . . . . . . 6379 1 528 . 1 1 114 114 GLY C C 13 172.55 0.1 . 1 . . . . . . . . 6379 1 529 . 1 1 115 115 LEU H H 1 7.45 0.01 . 1 . . . . . . . . 6379 1 530 . 1 1 115 115 LEU N N 15 121.07 0.1 . 1 . . . . . . . . 6379 1 531 . 1 1 115 115 LEU CA C 13 54.41 0.1 . 1 . . . . . . . . 6379 1 532 . 1 1 115 115 LEU C C 13 175.38 0.1 . 1 . . . . . . . . 6379 1 533 . 1 1 115 115 LEU CB C 13 39.50 0.1 . 1 . . . . . . . . 6379 1 534 . 1 1 116 116 ARG H H 1 7.72 0.01 . 1 . . . . . . . . 6379 1 535 . 1 1 116 116 ARG N N 15 115.90 0.1 . 1 . . . . . . . . 6379 1 536 . 1 1 116 116 ARG CA C 13 56.45 0.1 . 1 . . . . . . . . 6379 1 537 . 1 1 116 116 ARG C C 13 176.79 0.1 . 1 . . . . . . . . 6379 1 538 . 1 1 116 116 ARG CB C 13 31.42 0.1 . 1 . . . . . . . . 6379 1 539 . 1 1 117 117 ARG H H 1 7.93 0.01 . 1 . . . . . . . . 6379 1 540 . 1 1 117 117 ARG N N 15 115.72 0.1 . 1 . . . . . . . . 6379 1 541 . 1 1 117 117 ARG CA C 13 53.07 0.1 . 1 . . . . . . . . 6379 1 542 . 1 1 117 117 ARG C C 13 175.11 0.1 . 1 . . . . . . . . 6379 1 543 . 1 1 117 117 ARG CB C 13 33.71 0.1 . 1 . . . . . . . . 6379 1 544 . 1 1 118 118 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 6379 1 545 . 1 1 118 118 GLY N N 15 108.05 0.1 . 1 . . . . . . . . 6379 1 546 . 1 1 118 118 GLY CA C 13 45.60 0.1 . 1 . . . . . . . . 6379 1 547 . 1 1 118 118 GLY C C 13 170.31 0.1 . 1 . . . . . . . . 6379 1 548 . 1 1 119 119 VAL H H 1 7.98 0.01 . 1 . . . . . . . . 6379 1 549 . 1 1 119 119 VAL N N 15 115.37 0.1 . 1 . . . . . . . . 6379 1 550 . 1 1 119 119 VAL CA C 13 59.13 0.1 . 1 . . . . . . . . 6379 1 551 . 1 1 119 119 VAL C C 13 173.02 0.1 . 1 . . . . . . . . 6379 1 552 . 1 1 119 119 VAL CB C 13 34.32 0.1 . 1 . . . . . . . . 6379 1 553 . 1 1 120 120 THR H H 1 8.79 0.01 . 1 . . . . . . . . 6379 1 554 . 1 1 120 120 THR N N 15 119.69 0.1 . 1 . . . . . . . . 6379 1 555 . 1 1 120 120 THR CA C 13 61.94 0.1 . 1 . . . . . . . . 6379 1 556 . 1 1 120 120 THR C C 13 171.31 0.1 . 1 . . . . . . . . 6379 1 557 . 1 1 120 120 THR CB C 13 72.58 0.1 . 1 . . . . . . . . 6379 1 558 . 1 1 121 121 GLN H H 1 9.61 0.01 . 1 . . . . . . . . 6379 1 559 . 1 1 121 121 GLN N N 15 128.42 0.1 . 1 . . . . . . . . 6379 1 560 . 1 1 121 121 GLN CA C 13 52.94 0.1 . 1 . . . . . . . . 6379 1 561 . 1 1 121 121 GLN C C 13 173.76 0.1 . 1 . . . . . . . . 6379 1 562 . 1 1 121 121 GLN CB C 13 31.12 0.1 . 1 . . . . . . . . 6379 1 563 . 1 1 122 122 TYR H H 1 9.13 0.01 . 1 . . . . . . . . 6379 1 564 . 1 1 122 122 TYR N N 15 129.33 0.1 . 1 . . . . . . . . 6379 1 565 . 1 1 122 122 TYR CA C 13 53.71 0.1 . 1 . . . . . . . . 6379 1 566 . 1 1 122 122 TYR C C 13 173.88 0.1 . 1 . . . . . . . . 6379 1 567 . 1 1 122 122 TYR CB C 13 41.64 0.1 . 1 . . . . . . . . 6379 1 568 . 1 1 123 123 LEU H H 1 8.02 0.01 . 1 . . . . . . . . 6379 1 569 . 1 1 123 123 LEU N N 15 128.19 0.1 . 1 . . . . . . . . 6379 1 570 . 1 1 123 123 LEU CA C 13 53.77 0.1 . 1 . . . . . . . . 6379 1 571 . 1 1 123 123 LEU C C 13 172.29 0.1 . 1 . . . . . . . . 6379 1 572 . 1 1 123 123 LEU CB C 13 46.21 0.1 . 1 . . . . . . . . 6379 1 573 . 1 1 124 124 MET H H 1 8.01 0.01 . 1 . . . . . . . . 6379 1 574 . 1 1 124 124 MET N N 15 124.07 0.1 . 1 . . . . . . . . 6379 1 575 . 1 1 124 124 MET CA C 13 53.64 0.1 . 1 . . . . . . . . 6379 1 576 . 1 1 124 124 MET C C 13 176.00 0.1 . 1 . . . . . . . . 6379 1 577 . 1 1 124 124 MET CB C 13 33.40 0.1 . 1 . . . . . . . . 6379 1 578 . 1 1 125 125 LEU H H 1 8.78 0.01 . 1 . . . . . . . . 6379 1 579 . 1 1 125 125 LEU N N 15 127.78 0.1 . 1 . . . . . . . . 6379 1 580 . 1 1 129 129 ALA CA C 13 51.98 0.1 . 1 . . . . . . . . 6379 1 581 . 1 1 129 129 ALA C C 13 175.38 0.1 . 1 . . . . . . . . 6379 1 582 . 1 1 129 129 ALA CB C 13 18.47 0.1 . 1 . . . . . . . . 6379 1 583 . 1 1 130 130 LEU H H 1 8.62 0.01 . 1 . . . . . . . . 6379 1 584 . 1 1 130 130 LEU N N 15 119.61 0.1 . 1 . . . . . . . . 6379 1 585 . 1 1 130 130 LEU CA C 13 53.58 0.1 . 1 . . . . . . . . 6379 1 586 . 1 1 130 130 LEU C C 13 175.41 0.1 . 1 . . . . . . . . 6379 1 587 . 1 1 130 130 LEU CB C 13 44.68 0.1 . 1 . . . . . . . . 6379 1 588 . 1 1 131 131 GLY H H 1 8.56 0.01 . 1 . . . . . . . . 6379 1 589 . 1 1 131 131 GLY N N 15 106.68 0.1 . 1 . . . . . . . . 6379 1 590 . 1 1 131 131 GLY CA C 13 43.62 0.1 . 1 . . . . . . . . 6379 1 591 . 1 1 131 131 GLY C C 13 171.02 0.1 . 1 . . . . . . . . 6379 1 592 . 1 1 132 132 PHE H H 1 8.96 0.01 . 1 . . . . . . . . 6379 1 593 . 1 1 132 132 PHE N N 15 117.75 0.1 . 1 . . . . . . . . 6379 1 594 . 1 1 132 132 PHE CA C 13 55.81 0.1 . 1 . . . . . . . . 6379 1 595 . 1 1 132 132 PHE C C 13 175.91 0.1 . 1 . . . . . . . . 6379 1 596 . 1 1 132 132 PHE CB C 13 41.03 0.1 . 1 . . . . . . . . 6379 1 597 . 1 1 133 133 LEU H H 1 9.79 0.01 . 1 . . . . . . . . 6379 1 598 . 1 1 133 133 LEU N N 15 129.96 0.1 . 1 . . . . . . . . 6379 1 599 . 1 1 133 133 LEU CA C 13 52.82 0.1 . 1 . . . . . . . . 6379 1 600 . 1 1 133 133 LEU C C 13 173.70 0.1 . 1 . . . . . . . . 6379 1 601 . 1 1 133 133 LEU CB C 13 44.23 0.1 . 1 . . . . . . . . 6379 1 602 . 1 1 134 134 SER H H 1 9.88 0.01 . 1 . . . . . . . . 6379 1 603 . 1 1 134 134 SER N N 15 122.84 0.1 . 1 . . . . . . . . 6379 1 604 . 1 1 134 134 SER CA C 13 57.22 0.1 . 1 . . . . . . . . 6379 1 605 . 1 1 134 134 SER C C 13 173.88 0.1 . 1 . . . . . . . . 6379 1 606 . 1 1 134 134 SER CB C 13 64.04 0.1 . 1 . . . . . . . . 6379 1 607 . 1 1 135 135 PHE H H 1 8.86 0.01 . 1 . . . . . . . . 6379 1 608 . 1 1 135 135 PHE N N 15 124.18 0.1 . 1 . . . . . . . . 6379 1 609 . 1 1 135 135 PHE CA C 13 51.73 0.1 . 1 . . . . . . . . 6379 1 610 . 1 1 135 135 PHE C C 13 174.20 0.1 . 1 . . . . . . . . 6379 1 611 . 1 1 135 135 PHE CB C 13 39.50 0.1 . 1 . . . . . . . . 6379 1 612 . 1 1 136 136 SER H H 1 8.94 0.01 . 1 . . . . . . . . 6379 1 613 . 1 1 136 136 SER N N 15 110.67 0.1 . 1 . . . . . . . . 6379 1 614 . 1 1 136 136 SER CA C 13 57.34 0.1 . 1 . . . . . . . . 6379 1 615 . 1 1 136 136 SER C C 13 174.82 0.1 . 1 . . . . . . . . 6379 1 616 . 1 1 136 136 SER CB C 13 66.94 0.1 . 1 . . . . . . . . 6379 1 617 . 1 1 137 137 ARG H H 1 9.15 0.01 . 1 . . . . . . . . 6379 1 618 . 1 1 137 137 ARG N N 15 118.49 0.1 . 1 . . . . . . . . 6379 1 619 . 1 1 137 137 ARG CA C 13 53.96 0.1 . 1 . . . . . . . . 6379 1 620 . 1 1 137 137 ARG C C 13 175.05 0.1 . 1 . . . . . . . . 6379 1 621 . 1 1 137 137 ARG CB C 13 34.32 0.1 . 1 . . . . . . . . 6379 1 622 . 1 1 138 138 CYS H H 1 8.93 0.01 . 1 . . . . . . . . 6379 1 623 . 1 1 138 138 CYS N N 15 119.40 0.1 . 1 . . . . . . . . 6379 1 624 . 1 1 138 138 CYS CA C 13 58.17 0.1 . 1 . . . . . . . . 6379 1 625 . 1 1 138 138 CYS C C 13 175.38 0.1 . 1 . . . . . . . . 6379 1 626 . 1 1 138 138 CYS CB C 13 28.37 0.1 . 1 . . . . . . . . 6379 1 627 . 1 1 139 139 SER H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 628 . 1 1 139 139 SER N N 15 113.76 0.1 . 1 . . . . . . . . 6379 1 629 . 1 1 139 139 SER CA C 13 57.28 0.1 . 1 . . . . . . . . 6379 1 630 . 1 1 139 139 SER C C 13 174.26 0.1 . 1 . . . . . . . . 6379 1 631 . 1 1 139 139 SER CB C 13 63.43 0.1 . 1 . . . . . . . . 6379 1 632 . 1 1 140 140 ALA H H 1 8.56 0.01 . 1 . . . . . . . . 6379 1 633 . 1 1 140 140 ALA N N 15 125.00 0.1 . 1 . . . . . . . . 6379 1 634 . 1 1 140 140 ALA CA C 13 51.73 0.1 . 1 . . . . . . . . 6379 1 635 . 1 1 140 140 ALA C C 13 177.73 0.1 . 1 . . . . . . . . 6379 1 636 . 1 1 140 140 ALA CB C 13 18.31 0.1 . 1 . . . . . . . . 6379 1 637 . 1 1 141 141 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 6379 1 638 . 1 1 141 141 ARG N N 15 119.51 0.1 . 1 . . . . . . . . 6379 1 639 . 1 1 141 141 ARG CA C 13 56.07 0.1 . 1 . . . . . . . . 6379 1 640 . 1 1 141 141 ARG C C 13 176.17 0.1 . 1 . . . . . . . . 6379 1 641 . 1 1 141 141 ARG CB C 13 29.59 0.1 . 1 . . . . . . . . 6379 1 642 . 1 1 142 142 GLU H H 1 8.56 0.01 . 1 . . . . . . . . 6379 1 643 . 1 1 142 142 GLU N N 15 123.37 0.1 . 1 . . . . . . . . 6379 1 644 . 1 1 142 142 GLU CA C 13 55.81 0.1 . 1 . . . . . . . . 6379 1 645 . 1 1 142 142 GLU C C 13 175.92 0.1 . 1 . . . . . . . . 6379 1 646 . 1 1 142 142 GLU CB C 13 28.83 0.1 . 1 . . . . . . . . 6379 1 647 . 1 1 143 143 ILE H H 1 8.24 0.01 . 1 . . . . . . . . 6379 1 648 . 1 1 143 143 ILE N N 15 124.72 0.1 . 1 . . . . . . . . 6379 1 649 . 1 1 143 143 ILE CA C 13 58.36 0.1 . 1 . . . . . . . . 6379 1 650 . 1 1 143 143 ILE C C 13 174.54 0.1 . 1 . . . . . . . . 6379 1 651 . 1 1 143 143 ILE CB C 13 37.98 0.1 . 1 . . . . . . . . 6379 1 652 . 1 1 144 144 PRO C C 13 176.17 0.1 . 1 . . . . . . . . 6379 1 653 . 1 1 145 145 ILE H H 1 7.97 0.01 . 1 . . . . . . . . 6379 1 654 . 1 1 145 145 ILE N N 15 121.24 0.1 . 1 . . . . . . . . 6379 1 655 . 1 1 145 145 ILE CA C 13 60.34 0.1 . 1 . . . . . . . . 6379 1 656 . 1 1 145 145 ILE C C 13 175.88 0.1 . 1 . . . . . . . . 6379 1 657 . 1 1 145 145 ILE CB C 13 38.13 0.1 . 1 . . . . . . . . 6379 1 658 . 1 1 146 146 LEU H H 1 8.45 0.01 . 1 . . . . . . . . 6379 1 659 . 1 1 146 146 LEU N N 15 126.50 0.1 . 1 . . . . . . . . 6379 1 660 . 1 1 146 146 LEU CA C 13 54.41 0.1 . 1 . . . . . . . . 6379 1 661 . 1 1 146 146 LEU C C 13 177.22 0.1 . 1 . . . . . . . . 6379 1 662 . 1 1 146 146 LEU CB C 13 40.42 0.1 . 1 . . . . . . . . 6379 1 663 . 1 1 147 147 SER H H 1 8.24 0.01 . 1 . . . . . . . . 6379 1 664 . 1 1 147 147 SER N N 15 117.46 0.1 . 1 . . . . . . . . 6379 1 665 . 1 1 147 147 SER CA C 13 58.49 0.1 . 1 . . . . . . . . 6379 1 666 . 1 1 147 147 SER C C 13 175.14 0.1 . 1 . . . . . . . . 6379 1 667 . 1 1 147 147 SER CB C 13 63.28 0.1 . 1 . . . . . . . . 6379 1 668 . 1 1 148 148 ASP H H 1 8.65 0.01 . 1 . . . . . . . . 6379 1 669 . 1 1 148 148 ASP N N 15 120.85 0.1 . 1 . . . . . . . . 6379 1 670 . 1 1 148 148 ASP CA C 13 55.62 0.1 . 1 . . . . . . . . 6379 1 671 . 1 1 148 148 ASP C C 13 177.13 0.1 . 1 . . . . . . . . 6379 1 672 . 1 1 148 148 ASP CB C 13 38.74 0.1 . 1 . . . . . . . . 6379 1 673 . 1 1 149 149 GLU H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 674 . 1 1 149 149 GLU N N 15 119.07 0.1 . 1 . . . . . . . . 6379 1 675 . 1 1 149 149 GLU CA C 13 58.68 0.1 . 1 . . . . . . . . 6379 1 676 . 1 1 149 149 GLU C C 13 178.38 0.1 . 1 . . . . . . . . 6379 1 677 . 1 1 149 149 GLU CB C 13 28.22 0.1 . 1 . . . . . . . . 6379 1 678 . 1 1 150 150 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 679 . 1 1 150 150 LEU N N 15 119.07 0.1 . 1 . . . . . . . . 6379 1 680 . 1 1 150 150 LEU CA C 13 58.11 0.1 . 1 . . . . . . . . 6379 1 681 . 1 1 150 150 LEU C C 13 178.42 0.1 . 1 . . . . . . . . 6379 1 682 . 1 1 150 150 LEU CB C 13 40.57 0.1 . 1 . . . . . . . . 6379 1 683 . 1 1 151 151 GLN H H 1 7.91 0.01 . 1 . . . . . . . . 6379 1 684 . 1 1 151 151 GLN N N 15 116.79 0.1 . 1 . . . . . . . . 6379 1 685 . 1 1 151 151 GLN CA C 13 59.00 0.1 . 1 . . . . . . . . 6379 1 686 . 1 1 151 151 GLN C C 13 177.92 0.1 . 1 . . . . . . . . 6379 1 687 . 1 1 151 151 GLN CB C 13 27.31 0.1 . 1 . . . . . . . . 6379 1 688 . 1 1 153 153 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 6379 1 689 . 1 1 153 153 LYS N N 15 117.92 0.1 . 1 . . . . . . . . 6379 1 690 . 1 1 153 153 LYS CA C 13 59.90 0.1 . 1 . . . . . . . . 6379 1 691 . 1 1 153 153 LYS C C 13 179.38 0.1 . 1 . . . . . . . . 6379 1 692 . 1 1 153 153 LYS CB C 13 31.88 0.1 . 1 . . . . . . . . 6379 1 693 . 1 1 154 154 MET H H 1 8.81 0.01 . 1 . . . . . . . . 6379 1 694 . 1 1 154 154 MET N N 15 117.02 0.1 . 1 . . . . . . . . 6379 1 695 . 1 1 154 154 MET CA C 13 60.98 0.1 . 1 . . . . . . . . 6379 1 696 . 1 1 154 154 MET C C 13 178.19 0.1 . 1 . . . . . . . . 6379 1 697 . 1 1 154 154 MET CB C 13 32.03 0.1 . 1 . . . . . . . . 6379 1 698 . 1 1 155 155 GLN H H 1 8.66 0.01 . 1 . . . . . . . . 6379 1 699 . 1 1 155 155 GLN N N 15 119.05 0.1 . 1 . . . . . . . . 6379 1 700 . 1 1 155 155 GLN CA C 13 59.18 0.1 . 1 . . . . . . . . 6379 1 701 . 1 1 155 155 GLN C C 13 178.06 0.1 . 1 . . . . . . . . 6379 1 702 . 1 1 155 155 GLN CB C 13 28.53 0.1 . 1 . . . . . . . . 6379 1 703 . 1 1 156 156 LEU H H 1 7.44 0.01 . 1 . . . . . . . . 6379 1 704 . 1 1 156 156 LEU N N 15 119.66 0.1 . 1 . . . . . . . . 6379 1 705 . 1 1 156 156 LEU CA C 13 58.43 0.1 . 1 . . . . . . . . 6379 1 706 . 1 1 156 156 LEU C C 13 178.83 0.1 . 1 . . . . . . . . 6379 1 707 . 1 1 156 156 LEU CB C 13 40.11 0.1 . 1 . . . . . . . . 6379 1 708 . 1 1 157 157 LEU H H 1 8.68 0.01 . 1 . . . . . . . . 6379 1 709 . 1 1 157 157 LEU N N 15 117.26 0.1 . 1 . . . . . . . . 6379 1 710 . 1 1 157 157 LEU CA C 13 57.72 0.1 . 1 . . . . . . . . 6379 1 711 . 1 1 157 157 LEU C C 13 180.18 0.1 . 1 . . . . . . . . 6379 1 712 . 1 1 157 157 LEU CB C 13 41.51 0.1 . 1 . . . . . . . . 6379 1 713 . 1 1 158 158 VAL H H 1 8.74 0.01 . 1 . . . . . . . . 6379 1 714 . 1 1 158 158 VAL N N 15 120.53 0.1 . 1 . . . . . . . . 6379 1 715 . 1 1 158 158 VAL CA C 13 65.54 0.1 . 1 . . . . . . . . 6379 1 716 . 1 1 158 158 VAL C C 13 174.11 0.1 . 1 . . . . . . . . 6379 1 717 . 1 1 158 158 VAL CB C 13 30.20 0.1 . 1 . . . . . . . . 6379 1 718 . 1 1 159 159 ARG H H 1 6.93 0.01 . 1 . . . . . . . . 6379 1 719 . 1 1 159 159 ARG N N 15 121.11 0.1 . 1 . . . . . . . . 6379 1 720 . 1 1 159 159 ARG CA C 13 59.72 0.1 . 1 . . . . . . . . 6379 1 721 . 1 1 159 159 ARG C C 13 177.88 0.1 . 1 . . . . . . . . 6379 1 722 . 1 1 159 159 ARG CB C 13 29.87 0.1 . 1 . . . . . . . . 6379 1 723 . 1 1 160 160 GLU H H 1 8.70 0.01 . 1 . . . . . . . . 6379 1 724 . 1 1 160 160 GLU N N 15 113.40 0.1 . 1 . . . . . . . . 6379 1 725 . 1 1 160 160 GLU CA C 13 57.42 0.1 . 1 . . . . . . . . 6379 1 726 . 1 1 160 160 GLU CB C 13 26.54 0.1 . 1 . . . . . . . . 6379 1 727 . 1 1 161 161 SER H H 1 7.81 0.01 . 1 . . . . . . . . 6379 1 728 . 1 1 161 161 SER N N 15 115.43 0.1 . 1 . . . . . . . . 6379 1 729 . 1 1 161 161 SER C C 13 175.44 0.1 . 1 . . . . . . . . 6379 1 730 . 1 1 162 162 LEU H H 1 7.52 0.01 . 1 . . . . . . . . 6379 1 731 . 1 1 162 162 LEU N N 15 122.46 0.1 . 1 . . . . . . . . 6379 1 732 . 1 1 162 162 LEU CA C 13 58.00 0.1 . 1 . . . . . . . . 6379 1 733 . 1 1 162 162 LEU C C 13 179.37 0.1 . 1 . . . . . . . . 6379 1 734 . 1 1 163 163 MET H H 1 8.28 0.01 . 1 . . . . . . . . 6379 1 735 . 1 1 163 163 MET N N 15 115.75 0.1 . 1 . . . . . . . . 6379 1 736 . 1 1 163 163 MET CA C 13 57.92 0.1 . 1 . . . . . . . . 6379 1 737 . 1 1 163 163 MET C C 13 179.43 0.1 . 1 . . . . . . . . 6379 1 738 . 1 1 163 163 MET CB C 13 30.81 0.1 . 1 . . . . . . . . 6379 1 739 . 1 1 164 164 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 6379 1 740 . 1 1 164 164 ALA N N 15 122.25 0.1 . 1 . . . . . . . . 6379 1 741 . 1 1 164 164 ALA CA C 13 54.86 0.1 . 1 . . . . . . . . 6379 1 742 . 1 1 164 164 ALA C C 13 179.05 0.1 . 1 . . . . . . . . 6379 1 743 . 1 1 164 164 ALA CB C 13 17.70 0.1 . 1 . . . . . . . . 6379 1 744 . 1 1 165 165 LEU H H 1 8.23 0.01 . 1 . . . . . . . . 6379 1 745 . 1 1 165 165 LEU N N 15 116.19 0.1 . 1 . . . . . . . . 6379 1 746 . 1 1 165 165 LEU CA C 13 57.73 0.1 . 1 . . . . . . . . 6379 1 747 . 1 1 165 165 LEU C C 13 179.88 0.1 . 1 . . . . . . . . 6379 1 748 . 1 1 165 165 LEU CB C 13 39.96 0.1 . 1 . . . . . . . . 6379 1 749 . 1 1 166 166 MET H H 1 8.10 0.01 . 1 . . . . . . . . 6379 1 750 . 1 1 166 166 MET N N 15 117.34 0.1 . 1 . . . . . . . . 6379 1 751 . 1 1 166 166 MET CA C 13 58.05 0.1 . 1 . . . . . . . . 6379 1 752 . 1 1 166 166 MET C C 13 178.78 0.1 . 1 . . . . . . . . 6379 1 753 . 1 1 166 166 MET CB C 13 31.73 0.1 . 1 . . . . . . . . 6379 1 754 . 1 1 167 167 ARG H H 1 7.75 0.01 . 1 . . . . . . . . 6379 1 755 . 1 1 167 167 ARG N N 15 120.25 0.1 . 1 . . . . . . . . 6379 1 756 . 1 1 167 167 ARG CA C 13 58.24 0.1 . 1 . . . . . . . . 6379 1 757 . 1 1 167 167 ARG C C 13 178.25 0.1 . 1 . . . . . . . . 6379 1 758 . 1 1 167 167 ARG CB C 13 28.98 0.1 . 1 . . . . . . . . 6379 1 759 . 1 1 168 168 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 6379 1 760 . 1 1 168 168 LEU N N 15 118.22 0.1 . 1 . . . . . . . . 6379 1 761 . 1 1 168 168 LEU CA C 13 55.17 0.1 . 1 . . . . . . . . 6379 1 762 . 1 1 168 168 LEU C C 13 177.01 0.1 . 1 . . . . . . . . 6379 1 763 . 1 1 168 168 LEU CB C 13 40.72 0.1 . 1 . . . . . . . . 6379 1 764 . 1 1 169 169 ASN H H 1 7.90 0.01 . 1 . . . . . . . . 6379 1 765 . 1 1 169 169 ASN N N 15 115.67 0.1 . 1 . . . . . . . . 6379 1 766 . 1 1 169 169 ASN CA C 13 53.54 0.1 . 1 . . . . . . . . 6379 1 767 . 1 1 169 169 ASN C C 13 174.54 0.1 . 1 . . . . . . . . 6379 1 768 . 1 1 169 169 ASN CB C 13 37.82 0.1 . 1 . . . . . . . . 6379 1 769 . 1 1 170 170 ASP H H 1 8.20 0.01 . 1 . . . . . . . . 6379 1 770 . 1 1 170 170 ASP N N 15 117.92 0.1 . 1 . . . . . . . . 6379 1 771 . 1 1 170 170 ASP CA C 13 53.52 0.1 . 1 . . . . . . . . 6379 1 772 . 1 1 170 170 ASP C C 13 174.45 0.1 . 1 . . . . . . . . 6379 1 773 . 1 1 170 170 ASP CB C 13 38.74 0.1 . 1 . . . . . . . . 6379 1 774 . 1 1 171 171 GLU H H 1 7.80 0.01 . 1 . . . . . . . . 6379 1 775 . 1 1 171 171 GLU N N 15 123.49 0.1 . 1 . . . . . . . . 6379 1 776 . 1 1 171 171 GLU CA C 13 56.39 0.1 . 1 . . . . . . . . 6379 1 777 . 1 1 171 171 GLU C C 13 180.10 0.1 . 1 . . . . . . . . 6379 1 778 . 1 1 171 171 GLU CB C 13 29.29 0.1 . 1 . . . . . . . . 6379 1 stop_ save_