data_50013 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50013 _Entry.Title ; Assignment of 15N-labelled IMP13 metallo beta-lactamase bound to hydrolysed ertapenem ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-11 _Entry.Accession_date 2019-09-11 _Entry.Last_release_date 2019-09-11 _Entry.Original_release_date 2019-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Charlotte Softley . . . . 50013 2 Krzysztof Zak . M. . . 50013 3 Mark Bostock . J. . 0000-0001-6717-5786 50013 4 Roberto Fino . . . . 50013 5 Richard Zhou . X. . . 50013 6 Marta Kolonko . . . . 50013 7 Ramona Mejdi-Nitiu . . . . 50013 8 Hannelore Meyer . . . . 50013 9 Michael Sattler . . . . 50013 10 Grzegorz Popowicz . . . . 50013 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biomolecular NMR and Center for Integrated Protein Science Munich at Department Chemie, Technical University of Munich' . 50013 2 . 'Institute of Structural Biology, Helmholtz Zentrum Muenchen' . 50013 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 50013 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID . . 50013 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 . . 2020-03-19 . original BMRB . 50013 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50012 'IMP13 metallo beta-lactamase (apo-state)' 50013 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50013 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and molecular recognition mechanism of IMP-13 beta-lactamase ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Antimicrobial Agents and Chemotherapy' _Citation.Journal_name_full 'Antimicrobial Agents and Chemotherapy' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Charlotte Softley . . . . 50013 1 2 Krzysztof Zak . M. . . 50013 1 3 Mark Bostock . J. . . 50013 1 4 Roberto Fino . . . . 50013 1 5 Richard Zhou . X. . . 50013 1 6 Marta Kolonko . . . . 50013 1 7 Ramona Mejdi-Nitiu . . . . 50013 1 8 Hannelore Meyer . . . . 50013 1 9 Michael Sattler . . . . 50013 1 10 Grzegorz Popowicz . . . . 50013 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50013 _Assembly.ID 1 _Assembly.Name IMP13 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 25272.7907 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IMP13 1 $entity_1 . . yes native no no . . . 50013 1 2 ertapenem 2 $entity_1RG . . no native no no . . . 50013 1 3 zinc_1 3 $entity_ZN . . no native no no . . . 50013 1 4 zinc_2 3 $entity_ZN . . no native no no . . . 50013 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 HIS 77 77 NE2 . 3 . 3 ZN 1 1 ZN . IMP13 . 77 HIS NE2 . zinc_1 . . . . 50013 1 2 'metal coordination' single . 1 . 1 HIS 79 79 ND1 . 3 . 3 ZN 1 1 ZN . IMP13 . 79 HIS ND1 . zinc_1 . . . . 50013 1 3 'metal coordination' single . 1 . 1 HIS 139 139 NE2 . 3 . 3 ZN 1 1 ZN . IMP13 . 139 HIS NE2 . zinc_1 . . . . 50013 1 4 'metal coordination' single . 1 . 1 ASP 81 81 OD2 . 4 . 3 ZN 1 1 ZN . IMP13 . 81 ASP OD2 . zinc_2 . . . . 50013 1 5 'metal coordination' single . 1 . 1 CYS 158 158 SG . 4 . 3 ZN 1 1 ZN . IMP13 . 158 CYS SG . zinc_2 . . . . 50013 1 6 'metal coordination' single . 1 . 1 HIS 197 197 NE2 . 4 . 3 ZN 1 1 ZN . IMP13 . 197 HIS NE2 . zinc_2 . . . . 50013 1 7 'metal coordination' single . 2 . 2 1RG 1 1 O9 . 3 . 3 ZN 1 1 ZN . ertapenem . na na O9 . zinc_1 . . . . 50013 1 8 'metal coordination' single . 2 . 2 1RG 1 1 O26 . 3 . 3 ZN 1 1 ZN . ertapenem . na na O26 . zinc_1 . . . . 50013 1 9 'metal coordination' single . 2 . 2 1RG 1 1 N6 . 4 . 3 ZN 1 1 ZN . ertapenem . na na N6 . zinc_2 . . . . 50013 1 10 'metal coordination' single . 2 . 2 1RG 1 1 O9 . 4 . 3 ZN 1 1 ZN . ertapenem . na na O9 . zinc_2 . . . . 50013 1 11 'metal coordination' single . 2 . 2 1RG 1 1 O27 . 4 . 3 ZN 1 1 ZN . ertapenem . na na O27 . zinc_2 . . . . 50013 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50013 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGALPDLKIEKLEEGVFVHT SFEEVNGWGVVTKHGLVVLV NTDAYLIDTPFTATDTEKLV NWFVERGYEIKGTISSHFHS DSTGGIEWLNSQSIPTYASE LTNELLKKSGKVQAKYSFSE VSYWLVKNKIEVFYPGPGHT QDNLVVWLPESKILFGGCFI KPHGLGNLGDANLEAWPKSA KILMSKYGKAKLVVSSHSEK GDASLMKRTWEQALKGLKES KKTSSPSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 228 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 25272.7907 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50013 1 2 . GLY . 50013 1 3 . ALA . 50013 1 4 . LEU . 50013 1 5 . PRO . 50013 1 6 . ASP . 50013 1 7 . LEU . 50013 1 8 . LYS . 50013 1 9 . ILE . 50013 1 10 . GLU . 50013 1 11 . LYS . 50013 1 12 . LEU . 50013 1 13 . GLU . 50013 1 14 . GLU . 50013 1 15 . GLY . 50013 1 16 . VAL . 50013 1 17 . PHE . 50013 1 18 . VAL . 50013 1 19 . HIS . 50013 1 20 . THR . 50013 1 21 . SER . 50013 1 22 . PHE . 50013 1 23 . GLU . 50013 1 24 . GLU . 50013 1 25 . VAL . 50013 1 26 . ASN . 50013 1 27 . GLY . 50013 1 28 . TRP . 50013 1 29 . GLY . 50013 1 30 . VAL . 50013 1 31 . VAL . 50013 1 32 . THR . 50013 1 33 . LYS . 50013 1 34 . HIS . 50013 1 35 . GLY . 50013 1 36 . LEU . 50013 1 37 . VAL . 50013 1 38 . VAL . 50013 1 39 . LEU . 50013 1 40 . VAL . 50013 1 41 . ASN . 50013 1 42 . THR . 50013 1 43 . ASP . 50013 1 44 . ALA . 50013 1 45 . TYR . 50013 1 46 . LEU . 50013 1 47 . ILE . 50013 1 48 . ASP . 50013 1 49 . THR . 50013 1 50 . PRO . 50013 1 51 . PHE . 50013 1 52 . THR . 50013 1 53 . ALA . 50013 1 54 . THR . 50013 1 55 . ASP . 50013 1 56 . THR . 50013 1 57 . GLU . 50013 1 58 . LYS . 50013 1 59 . LEU . 50013 1 60 . VAL . 50013 1 61 . ASN . 50013 1 62 . TRP . 50013 1 63 . PHE . 50013 1 64 . VAL . 50013 1 65 . GLU . 50013 1 66 . ARG . 50013 1 67 . GLY . 50013 1 68 . TYR . 50013 1 69 . GLU . 50013 1 70 . ILE . 50013 1 71 . LYS . 50013 1 72 . GLY . 50013 1 73 . THR . 50013 1 74 . ILE . 50013 1 75 . SER . 50013 1 76 . SER . 50013 1 77 . HIS . 50013 1 78 . PHE . 50013 1 79 . HIS . 50013 1 80 . SER . 50013 1 81 . ASP . 50013 1 82 . SER . 50013 1 83 . THR . 50013 1 84 . GLY . 50013 1 85 . GLY . 50013 1 86 . ILE . 50013 1 87 . GLU . 50013 1 88 . TRP . 50013 1 89 . LEU . 50013 1 90 . ASN . 50013 1 91 . SER . 50013 1 92 . GLN . 50013 1 93 . SER . 50013 1 94 . ILE . 50013 1 95 . PRO . 50013 1 96 . THR . 50013 1 97 . TYR . 50013 1 98 . ALA . 50013 1 99 . SER . 50013 1 100 . GLU . 50013 1 101 . LEU . 50013 1 102 . THR . 50013 1 103 . ASN . 50013 1 104 . GLU . 50013 1 105 . LEU . 50013 1 106 . LEU . 50013 1 107 . LYS . 50013 1 108 . LYS . 50013 1 109 . SER . 50013 1 110 . GLY . 50013 1 111 . LYS . 50013 1 112 . VAL . 50013 1 113 . GLN . 50013 1 114 . ALA . 50013 1 115 . LYS . 50013 1 116 . TYR . 50013 1 117 . SER . 50013 1 118 . PHE . 50013 1 119 . SER . 50013 1 120 . GLU . 50013 1 121 . VAL . 50013 1 122 . SER . 50013 1 123 . TYR . 50013 1 124 . TRP . 50013 1 125 . LEU . 50013 1 126 . VAL . 50013 1 127 . LYS . 50013 1 128 . ASN . 50013 1 129 . LYS . 50013 1 130 . ILE . 50013 1 131 . GLU . 50013 1 132 . VAL . 50013 1 133 . PHE . 50013 1 134 . TYR . 50013 1 135 . PRO . 50013 1 136 . GLY . 50013 1 137 . PRO . 50013 1 138 . GLY . 50013 1 139 . HIS . 50013 1 140 . THR . 50013 1 141 . GLN . 50013 1 142 . ASP . 50013 1 143 . ASN . 50013 1 144 . LEU . 50013 1 145 . VAL . 50013 1 146 . VAL . 50013 1 147 . TRP . 50013 1 148 . LEU . 50013 1 149 . PRO . 50013 1 150 . GLU . 50013 1 151 . SER . 50013 1 152 . LYS . 50013 1 153 . ILE . 50013 1 154 . LEU . 50013 1 155 . PHE . 50013 1 156 . GLY . 50013 1 157 . GLY . 50013 1 158 . CYS . 50013 1 159 . PHE . 50013 1 160 . ILE . 50013 1 161 . LYS . 50013 1 162 . PRO . 50013 1 163 . HIS . 50013 1 164 . GLY . 50013 1 165 . LEU . 50013 1 166 . GLY . 50013 1 167 . ASN . 50013 1 168 . LEU . 50013 1 169 . GLY . 50013 1 170 . ASP . 50013 1 171 . ALA . 50013 1 172 . ASN . 50013 1 173 . LEU . 50013 1 174 . GLU . 50013 1 175 . ALA . 50013 1 176 . TRP . 50013 1 177 . PRO . 50013 1 178 . LYS . 50013 1 179 . SER . 50013 1 180 . ALA . 50013 1 181 . LYS . 50013 1 182 . ILE . 50013 1 183 . LEU . 50013 1 184 . MET . 50013 1 185 . SER . 50013 1 186 . LYS . 50013 1 187 . TYR . 50013 1 188 . GLY . 50013 1 189 . LYS . 50013 1 190 . ALA . 50013 1 191 . LYS . 50013 1 192 . LEU . 50013 1 193 . VAL . 50013 1 194 . VAL . 50013 1 195 . SER . 50013 1 196 . SER . 50013 1 197 . HIS . 50013 1 198 . SER . 50013 1 199 . GLU . 50013 1 200 . LYS . 50013 1 201 . GLY . 50013 1 202 . ASP . 50013 1 203 . ALA . 50013 1 204 . SER . 50013 1 205 . LEU . 50013 1 206 . MET . 50013 1 207 . LYS . 50013 1 208 . ARG . 50013 1 209 . THR . 50013 1 210 . TRP . 50013 1 211 . GLU . 50013 1 212 . GLN . 50013 1 213 . ALA . 50013 1 214 . LEU . 50013 1 215 . LYS . 50013 1 216 . GLY . 50013 1 217 . LEU . 50013 1 218 . LYS . 50013 1 219 . GLU . 50013 1 220 . SER . 50013 1 221 . LYS . 50013 1 222 . LYS . 50013 1 223 . THR . 50013 1 224 . SER . 50013 1 225 . SER . 50013 1 226 . PRO . 50013 1 227 . SER . 50013 1 228 . ASN . 50013 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 50013 1 . GLY 2 2 50013 1 . ALA 3 3 50013 1 . LEU 4 4 50013 1 . PRO 5 5 50013 1 . ASP 6 6 50013 1 . LEU 7 7 50013 1 . LYS 8 8 50013 1 . ILE 9 9 50013 1 . GLU 10 10 50013 1 . LYS 11 11 50013 1 . LEU 12 12 50013 1 . GLU 13 13 50013 1 . GLU 14 14 50013 1 . GLY 15 15 50013 1 . VAL 16 16 50013 1 . PHE 17 17 50013 1 . VAL 18 18 50013 1 . HIS 19 19 50013 1 . THR 20 20 50013 1 . SER 21 21 50013 1 . PHE 22 22 50013 1 . GLU 23 23 50013 1 . GLU 24 24 50013 1 . VAL 25 25 50013 1 . ASN 26 26 50013 1 . GLY 27 27 50013 1 . TRP 28 28 50013 1 . GLY 29 29 50013 1 . VAL 30 30 50013 1 . VAL 31 31 50013 1 . THR 32 32 50013 1 . LYS 33 33 50013 1 . HIS 34 34 50013 1 . GLY 35 35 50013 1 . LEU 36 36 50013 1 . VAL 37 37 50013 1 . VAL 38 38 50013 1 . LEU 39 39 50013 1 . VAL 40 40 50013 1 . ASN 41 41 50013 1 . THR 42 42 50013 1 . ASP 43 43 50013 1 . ALA 44 44 50013 1 . TYR 45 45 50013 1 . LEU 46 46 50013 1 . ILE 47 47 50013 1 . ASP 48 48 50013 1 . THR 49 49 50013 1 . PRO 50 50 50013 1 . PHE 51 51 50013 1 . THR 52 52 50013 1 . ALA 53 53 50013 1 . THR 54 54 50013 1 . ASP 55 55 50013 1 . THR 56 56 50013 1 . GLU 57 57 50013 1 . LYS 58 58 50013 1 . LEU 59 59 50013 1 . VAL 60 60 50013 1 . ASN 61 61 50013 1 . TRP 62 62 50013 1 . PHE 63 63 50013 1 . VAL 64 64 50013 1 . GLU 65 65 50013 1 . ARG 66 66 50013 1 . GLY 67 67 50013 1 . TYR 68 68 50013 1 . GLU 69 69 50013 1 . ILE 70 70 50013 1 . LYS 71 71 50013 1 . GLY 72 72 50013 1 . THR 73 73 50013 1 . ILE 74 74 50013 1 . SER 75 75 50013 1 . SER 76 76 50013 1 . HIS 77 77 50013 1 . PHE 78 78 50013 1 . HIS 79 79 50013 1 . SER 80 80 50013 1 . ASP 81 81 50013 1 . SER 82 82 50013 1 . THR 83 83 50013 1 . GLY 84 84 50013 1 . GLY 85 85 50013 1 . ILE 86 86 50013 1 . GLU 87 87 50013 1 . TRP 88 88 50013 1 . LEU 89 89 50013 1 . ASN 90 90 50013 1 . SER 91 91 50013 1 . GLN 92 92 50013 1 . SER 93 93 50013 1 . ILE 94 94 50013 1 . PRO 95 95 50013 1 . THR 96 96 50013 1 . TYR 97 97 50013 1 . ALA 98 98 50013 1 . SER 99 99 50013 1 . GLU 100 100 50013 1 . LEU 101 101 50013 1 . THR 102 102 50013 1 . ASN 103 103 50013 1 . GLU 104 104 50013 1 . LEU 105 105 50013 1 . LEU 106 106 50013 1 . LYS 107 107 50013 1 . LYS 108 108 50013 1 . SER 109 109 50013 1 . GLY 110 110 50013 1 . LYS 111 111 50013 1 . VAL 112 112 50013 1 . GLN 113 113 50013 1 . ALA 114 114 50013 1 . LYS 115 115 50013 1 . TYR 116 116 50013 1 . SER 117 117 50013 1 . PHE 118 118 50013 1 . SER 119 119 50013 1 . GLU 120 120 50013 1 . VAL 121 121 50013 1 . SER 122 122 50013 1 . TYR 123 123 50013 1 . TRP 124 124 50013 1 . LEU 125 125 50013 1 . VAL 126 126 50013 1 . LYS 127 127 50013 1 . ASN 128 128 50013 1 . LYS 129 129 50013 1 . ILE 130 130 50013 1 . GLU 131 131 50013 1 . VAL 132 132 50013 1 . PHE 133 133 50013 1 . TYR 134 134 50013 1 . PRO 135 135 50013 1 . GLY 136 136 50013 1 . PRO 137 137 50013 1 . GLY 138 138 50013 1 . HIS 139 139 50013 1 . THR 140 140 50013 1 . GLN 141 141 50013 1 . ASP 142 142 50013 1 . ASN 143 143 50013 1 . LEU 144 144 50013 1 . VAL 145 145 50013 1 . VAL 146 146 50013 1 . TRP 147 147 50013 1 . LEU 148 148 50013 1 . PRO 149 149 50013 1 . GLU 150 150 50013 1 . SER 151 151 50013 1 . LYS 152 152 50013 1 . ILE 153 153 50013 1 . LEU 154 154 50013 1 . PHE 155 155 50013 1 . GLY 156 156 50013 1 . GLY 157 157 50013 1 . CYS 158 158 50013 1 . PHE 159 159 50013 1 . ILE 160 160 50013 1 . LYS 161 161 50013 1 . PRO 162 162 50013 1 . HIS 163 163 50013 1 . GLY 164 164 50013 1 . LEU 165 165 50013 1 . GLY 166 166 50013 1 . ASN 167 167 50013 1 . LEU 168 168 50013 1 . GLY 169 169 50013 1 . ASP 170 170 50013 1 . ALA 171 171 50013 1 . ASN 172 172 50013 1 . LEU 173 173 50013 1 . GLU 174 174 50013 1 . ALA 175 175 50013 1 . TRP 176 176 50013 1 . PRO 177 177 50013 1 . LYS 178 178 50013 1 . SER 179 179 50013 1 . ALA 180 180 50013 1 . LYS 181 181 50013 1 . ILE 182 182 50013 1 . LEU 183 183 50013 1 . MET 184 184 50013 1 . SER 185 185 50013 1 . LYS 186 186 50013 1 . TYR 187 187 50013 1 . GLY 188 188 50013 1 . LYS 189 189 50013 1 . ALA 190 190 50013 1 . LYS 191 191 50013 1 . LEU 192 192 50013 1 . VAL 193 193 50013 1 . VAL 194 194 50013 1 . SER 195 195 50013 1 . SER 196 196 50013 1 . HIS 197 197 50013 1 . SER 198 198 50013 1 . GLU 199 199 50013 1 . LYS 200 200 50013 1 . GLY 201 201 50013 1 . ASP 202 202 50013 1 . ALA 203 203 50013 1 . SER 204 204 50013 1 . LEU 205 205 50013 1 . MET 206 206 50013 1 . LYS 207 207 50013 1 . ARG 208 208 50013 1 . THR 209 209 50013 1 . TRP 210 210 50013 1 . GLU 211 211 50013 1 . GLN 212 212 50013 1 . ALA 213 213 50013 1 . LEU 214 214 50013 1 . LYS 215 215 50013 1 . GLY 216 216 50013 1 . LEU 217 217 50013 1 . LYS 218 218 50013 1 . GLU 219 219 50013 1 . SER 220 220 50013 1 . LYS 221 221 50013 1 . LYS 222 222 50013 1 . THR 223 223 50013 1 . SER 224 224 50013 1 . SER 225 225 50013 1 . PRO 226 226 50013 1 . SER 227 227 50013 1 . ASN 228 228 50013 1 stop_ save_ save_entity_1RG _Entity.Sf_category entity _Entity.Sf_framecode entity_1RG _Entity.Entry_ID 50013 _Entity.ID 2 _Entity.BMRB_code 1RG _Entity.Name entity_1RG _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 1RG _Entity.Nonpolymer_comp_label $chem_comp_1RG _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 477.531 _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 ; (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid ; BMRB 50013 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid ; BMRB 50013 2 1RG 'Three letter code' 50013 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 1RG $chem_comp_1RG 50013 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50013 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 50013 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 50013 3 ZN 'Three letter code' 50013 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 50013 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50013 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . 50013 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50013 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETM-11 . . . 50013 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1RG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1RG _Chem_comp.Entry_ID 50013 _Chem_comp.ID 1RG _Chem_comp.Provenance PDB _Chem_comp.Name ; (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1RG _Chem_comp.PDB_code 1RG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1RG _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'ERTAPENEM, bound form PRE-ISOMERIZED' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C22 H27 N3 O7 S' _Chem_comp.Formula_weight 477.531 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3M6B _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 CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O SMILES 'OpenEye OEToolkits' 1.7.6 50013 1RG C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O SMILES_CANONICAL CACTVS 3.370 50013 1RG C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50013 1RG C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O SMILES CACTVS 3.370 50013 1RG ; InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 ; InChI InChI 1.03 50013 1RG O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3 SMILES ACDLabs 12.01 50013 1RG PGRRQYXTRXQDDJ-SKHPLXCOSA-N InChIKey InChI 1.03 50013 1RG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50013 1RG ; (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid ; 'SYSTEMATIC NAME' ACDLabs 12.01 50013 1RG 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 . . . . -7.131 . -4.880 . -0.102 . -3.342 0.427 0.687 1 . 50013 1RG N N N N . N . . N 0 . . . 1 no no . . . . -7.024 . -4.606 . 2.353 . -1.288 -0.611 1.533 2 . 50013 1RG O O O O . O . . N 0 . . . 1 no no . . . . -8.273 . -4.549 . -0.020 . -3.730 -0.695 0.437 3 . 50013 1RG CA CA CA CA . C . . S 0 . . . 1 no no . . . . -6.214 . -4.940 . 1.154 . -1.906 0.655 1.087 4 . 50013 1RG CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.752 . -6.378 . 1.386 . -1.069 1.093 -0.141 5 . 50013 1RG CD CD CD CD . C . . N 0 . . . 1 no no . . . . -6.794 . -5.664 . 3.356 . 0.113 -0.637 1.075 6 . 50013 1RG CG CG CG CG . C . . S 0 . . . 1 no no . . . . -6.619 . -6.922 . 2.546 . 0.360 0.667 0.287 7 . 50013 1RG CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -11.629 . -11.069 . 4.987 . 6.267 0.879 -1.126 8 . 50013 1RG CAB CAB CAB CAB . C . . S 0 . . . 1 no no . . . . -10.241 . -11.488 . 4.412 . 6.227 0.988 0.377 9 . 50013 1RG OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . -12.424 . -10.633 . 4.195 . 6.398 1.873 -1.799 10 . 50013 1RG CAD CAD CAD CAD . C . . S 0 . . . 1 no no . . . . -9.188 . -10.367 . 4.753 . 4.974 0.287 0.906 11 . 50013 1RG CAE CAE CAE CAE . C . . R 0 . . . 1 no no . . . . -9.722 . -12.925 . 4.739 . 7.471 0.322 0.970 12 . 50013 1RG CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . -9.449 . -13.135 . 6.243 . 7.431 0.432 2.495 13 . 50013 1RG OAG OAG OAG OAG . O . . N 0 . . . 1 no no . . . . -10.664 . -13.861 . 4.291 . 7.500 -1.056 0.592 14 . 50013 1RG CAH CAH CAH CAH . C . . R 0 . . . 1 no no . . . . -8.336 . -9.934 . 3.531 . 3.709 1.046 0.465 15 . 50013 1RG CAI CAI CAI CAI . C . . N 0 . . . 1 no no . . . . -8.865 . -8.515 . 3.232 . 2.943 0.051 -0.376 16 . 50013 1RG NAJ NAJ NAJ NAJ . N . . N 0 . . . 1 no no . . . . -10.008 . -9.156 . 5.036 . 4.838 -1.044 0.301 17 . 50013 1RG SAK SAK SAK SAK . S . . N 0 . . . 1 no no . . . . -8.213 . -7.587 . 1.838 . 1.396 0.351 -1.163 18 . 50013 1RG CAL CAL CAL CAL . C . . N 0 . . . 1 no no . . . . -9.771 . -8.149 . 4.214 . 3.636 -1.102 -0.425 19 . 50013 1RG CAM CAM CAM CAM . C . . N 0 . . . 1 no no . . . . -10.416 . -7.028 . 4.314 . 3.201 -2.248 -1.130 20 . 50013 1RG CAS CAS CAS CAS . C . . N 0 . . . 1 no no . . . . -8.494 . -10.789 . 2.263 . 4.086 2.272 -0.370 21 . 50013 1RG OAT OAT OAT OAT . O . . N 0 . . . 1 no no . . . . -10.389 . -6.165 . 3.504 . 2.197 -2.197 -1.815 22 . 50013 1RG OAU OAU OAU OAU . O . . N 0 . . . 1 no no . . . . -10.934 . -6.878 . 5.392 . 3.901 -3.400 -1.044 23 . 50013 1RG NAX NAX NAX NAX . N . . N 0 . . . 1 no no . . . . -6.552 . -5.142 . -1.266 . -4.192 1.469 0.604 24 . 50013 1RG CAY CAY CAY CAY . C . . N 0 . . . 1 yes no . . . . -7.130 . -5.193 . -2.477 . -5.494 1.273 0.129 25 . 50013 1RG CAZ CAZ CAZ CAZ . C . . N 0 . . . 1 yes no . . . . -6.535 . -5.952 . -3.444 . -6.168 0.098 0.420 26 . 50013 1RG CBA CBA CBA CBA . C . . N 0 . . . 1 yes no . . . . -7.089 . -6.051 . -4.720 . -7.466 -0.092 -0.055 27 . 50013 1RG CBB CBB CBB CBB . C . . N 0 . . . 1 yes no . . . . -8.240 . -5.399 . -5.020 . -8.077 0.904 -0.821 28 . 50013 1RG CBC CBC CBC CBC . C . . N 0 . . . 1 yes no . . . . -8.810 . -4.632 . -4.079 . -7.396 2.070 -1.106 29 . 50013 1RG CBD CBD CBD CBD . C . . N 0 . . . 1 yes no . . . . -8.263 . -4.526 . -2.837 . -6.112 2.260 -0.630 30 . 50013 1RG CBE CBE CBE CBE . C . . N 0 . . . 1 no no . . . . -6.479 . -6.908 . -5.812 . -8.193 -1.342 0.250 31 . 50013 1RG OBF OBF OBF OBF . O . . N 0 . . . 1 no no . . . . -7.112 . -7.117 . -6.846 . -9.446 -1.523 -0.210 32 . 50013 1RG OBG OBG OBG OBG . O . . N 0 . . . 1 no no . . . . -5.370 . -7.367 . -5.562 . -7.659 -2.206 0.917 33 . 50013 1RG HN HN HN HN . H . . N 0 . . . 1 no no . . . . -6.740 . -3.720 . 2.720 . -1.342 -0.705 2.537 34 . 50013 1RG HA HA HA HA . H . . N 0 . . . 1 no no . . . . -5.355 . -4.262 . 1.041 . -1.848 1.406 1.875 35 . 50013 1RG HB HB HB HB . H . . N 0 . . . 1 no no . . . . -5.906 . -6.980 . 0.478 . -1.383 0.560 -1.038 36 . 50013 1RG HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . -4.688 . -6.398 . 1.663 . -1.126 2.171 -0.288 37 . 50013 1RG HD HD HD HD . H . . N 0 . . . 1 no no . . . . -5.889 . -5.452 . 3.944 . 0.783 -0.685 1.934 38 . 50013 1RG HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . -7.658 . -5.754 . 4.031 . 0.275 -1.498 0.427 39 . 50013 1RG HG HG HG HG . H . . N 0 . . . 1 no no . . . . -6.120 . -7.729 . 3.102 . 0.813 1.424 0.928 40 . 50013 1RG HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . -11.864 . -11.165 . 6.037 . 6.179 -0.087 -1.600 41 . 50013 1RG HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . -10.354 . -11.458 . 3.318 . 6.205 2.039 0.665 42 . 50013 1RG HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . -8.556 . -10.658 . 5.605 . 5.012 0.211 1.992 43 . 50013 1RG HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . -8.773 . -13.067 . 4.201 . 8.364 0.821 0.593 44 . 50013 1RG HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . -9.088 . -14.160 . 6.411 . 8.317 -0.042 2.917 45 . 50013 1RG HAFA HAFA HAFA HAFA . H . . N 0 . . . 0 no no . . . . -8.687 . -12.418 . 6.581 . 7.409 1.483 2.783 46 . 50013 1RG HAFB HAFB HAFB HAFB . H . . N 0 . . . 0 no no . . . . -10.378 . -12.977 . 6.810 . 6.538 -0.067 2.872 47 . 50013 1RG HOAG HOAG HOAG HOAG . H . . N 0 . . . 0 no no . . . . -10.357 . -14.739 . 4.486 . 8.264 -1.541 0.933 48 . 50013 1RG HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . -7.275 . -9.883 . 3.818 . 3.122 1.343 1.334 49 . 50013 1RG HNAJ HNAJ HNAJ HNAJ . H . . N 0 . . . 0 no no . . . . -10.974 . -9.404 . 4.961 . 5.476 -1.769 0.388 50 . 50013 1RG HAS HAS HAS HAS . H . . N 0 . . . 1 no no . . . . -7.846 . -10.390 . 1.468 . 4.480 1.949 -1.333 51 . 50013 1RG HASA HASA HASA HASA . H . . N 0 . . . 0 no no . . . . -8.207 . -11.828 . 2.483 . 3.202 2.890 -0.527 52 . 50013 1RG HASB HASB HASB HASB . H . . N 0 . . . 0 no no . . . . -9.542 . -10.761 . 1.930 . 4.844 2.851 0.157 53 . 50013 1RG HNAX HNAX HNAX HNAX . H . . N 0 . . . 0 no no . . . . -5.569 . -5.323 . -1.239 . -3.902 2.355 0.872 54 . 50013 1RG HAZ HAZ HAZ HAZ . H . . N 0 . . . 1 no no . . . . -5.622 . -6.483 . -3.217 . -5.691 -0.668 1.013 55 . 50013 1RG HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . -8.689 . -5.496 . -5.998 . -9.081 0.760 -1.192 56 . 50013 1RG HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . -9.716 . -4.091 . -4.310 . -7.870 2.839 -1.699 57 . 50013 1RG HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . -8.745 . -3.890 . -2.110 . -5.587 3.177 -0.852 58 . 50013 1RG HOAU HOAU HOAU HOAU . H . . N 0 . . . 0 no no . . . . -11.287 . -5.998 . 5.454 . 3.527 -4.127 -1.560 59 . 50013 1RG HOBF HOBF HOBF HOBF . H . . N 0 . . . 0 no no . . . . -6.609 . -7.686 . -7.416 . -9.880 -2.356 0.016 60 . 50013 1RG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 50013 1RG 2 . SING C CA no N 2 . 50013 1RG 3 . SING C NAX no N 3 . 50013 1RG 4 . SING N CA no N 4 . 50013 1RG 5 . SING N CD no N 5 . 50013 1RG 6 . SING CA CB no N 6 . 50013 1RG 7 . SING CB CG no N 7 . 50013 1RG 8 . SING CD CG no N 8 . 50013 1RG 9 . SING CG SAK no N 9 . 50013 1RG 10 . SING CAA CAB no N 10 . 50013 1RG 11 . DOUB CAA OAC no N 11 . 50013 1RG 12 . SING CAB CAD no N 12 . 50013 1RG 13 . SING CAB CAE no N 13 . 50013 1RG 14 . SING CAD CAH no N 14 . 50013 1RG 15 . SING CAD NAJ no N 15 . 50013 1RG 16 . SING CAE CAF no N 16 . 50013 1RG 17 . SING CAE OAG no N 17 . 50013 1RG 18 . SING CAH CAI no N 18 . 50013 1RG 19 . SING CAH CAS no N 19 . 50013 1RG 20 . SING CAI SAK no N 20 . 50013 1RG 21 . DOUB CAI CAL no N 21 . 50013 1RG 22 . SING NAJ CAL no N 22 . 50013 1RG 23 . SING CAL CAM no N 23 . 50013 1RG 24 . DOUB CAM OAT no N 24 . 50013 1RG 25 . SING CAM OAU no N 25 . 50013 1RG 26 . SING NAX CAY no N 26 . 50013 1RG 27 . DOUB CAY CAZ yes N 27 . 50013 1RG 28 . SING CAY CBD yes N 28 . 50013 1RG 29 . SING CAZ CBA yes N 29 . 50013 1RG 30 . DOUB CBA CBB yes N 30 . 50013 1RG 31 . SING CBA CBE no N 31 . 50013 1RG 32 . SING CBB CBC yes N 32 . 50013 1RG 33 . DOUB CBC CBD yes N 33 . 50013 1RG 34 . SING CBE OBF no N 34 . 50013 1RG 35 . DOUB CBE OBG no N 35 . 50013 1RG 36 . SING N HN no N 36 . 50013 1RG 37 . SING CA HA no N 37 . 50013 1RG 38 . SING CB HB no N 38 . 50013 1RG 39 . SING CB HBA no N 39 . 50013 1RG 40 . SING CD HD no N 40 . 50013 1RG 41 . SING CD HDA no N 41 . 50013 1RG 42 . SING CG HG no N 42 . 50013 1RG 43 . SING CAA HAA no N 43 . 50013 1RG 44 . SING CAB HAB no N 44 . 50013 1RG 45 . SING CAD HAD no N 45 . 50013 1RG 46 . SING CAE HAE no N 46 . 50013 1RG 47 . SING CAF HAF no N 47 . 50013 1RG 48 . SING CAF HAFA no N 48 . 50013 1RG 49 . SING CAF HAFB no N 49 . 50013 1RG 50 . SING OAG HOAG no N 50 . 50013 1RG 51 . SING CAH HAH no N 51 . 50013 1RG 52 . SING NAJ HNAJ no N 52 . 50013 1RG 53 . SING CAS HAS no N 53 . 50013 1RG 54 . SING CAS HASA no N 54 . 50013 1RG 55 . SING CAS HASB no N 55 . 50013 1RG 56 . SING NAX HNAX no N 56 . 50013 1RG 57 . SING CAZ HAZ no N 57 . 50013 1RG 58 . SING CBB HBB no N 58 . 50013 1RG 59 . SING CBC HBC no N 59 . 50013 1RG 60 . SING CBD HBD no N 60 . 50013 1RG 61 . SING OAU HOAU no N 61 . 50013 1RG 62 . SING OBF HOBF no N 62 . 50013 1RG stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 50013 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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/Zn/q+2 InChI InChI 1.03 50013 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50013 ZN [Zn++] SMILES CACTVS 3.341 50013 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50013 ZN [Zn+2] SMILES ACDLabs 10.04 50013 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50013 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50013 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 50013 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50013 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50013 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50013 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IMP13 '[U-100% 15N; U-100% 13C]' . . 1 $entity_1 . . 0.55 0.5 0.6 mM . . . . 50013 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50013 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50013 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50013 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 50013 1 pH 7 . pH 50013 1 pressure 1 . atm 50013 1 temperature 298 . K 50013 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50013 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 50013 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50013 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50013 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50013 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50013 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 50013 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 1H . aliased 6410.2565 Hz . . . . . . 50013 1 2 . . N 15 15N . aliased 2838.1860 Hz . . . . . . 50013 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . 50013 1 2 1.0 . . 50013 1 3 1.0 . . 50013 1 4 1.0 . . 50013 1 5 1.0 . . 50013 1 6 1.0 . . 50013 1 7 1.0 . . 50013 1 8 1.0 . . 50013 1 9 1.0 . . 50013 1 10 1.0 . . 50013 1 11 1.0 . . 50013 1 12 1.0 . . 50013 1 13 1.0 . . 50013 1 14 1.0 . . 50013 1 15 1.0 . . 50013 1 16 1.0 . . 50013 1 17 1.0 . . 50013 1 18 1.0 . . 50013 1 19 1.0 . . 50013 1 20 1.0 . . 50013 1 21 1.0 . . 50013 1 22 1.0 . . 50013 1 23 1.0 . . 50013 1 24 1.0 . . 50013 1 25 1.0 . . 50013 1 26 1.0 . . 50013 1 27 1.0 . . 50013 1 28 1.0 . . 50013 1 29 1.0 . . 50013 1 30 1.0 . . 50013 1 31 1.0 . . 50013 1 32 1.0 . . 50013 1 33 1.0 . . 50013 1 34 1.0 . . 50013 1 35 1.0 . . 50013 1 36 1.0 . . 50013 1 37 1.0 . . 50013 1 38 1.0 . . 50013 1 39 1.0 . . 50013 1 40 1.0 . . 50013 1 41 1.0 . . 50013 1 42 1.0 . . 50013 1 43 1.0 . . 50013 1 44 1.0 . . 50013 1 45 1.0 . . 50013 1 46 1.0 . . 50013 1 47 1.0 . . 50013 1 48 1.0 . . 50013 1 49 1.0 . . 50013 1 50 1.0 . . 50013 1 51 1.0 . . 50013 1 52 1.0 . . 50013 1 53 1.0 . . 50013 1 54 1.0 . . 50013 1 55 1.0 . . 50013 1 56 1.0 . . 50013 1 57 1.0 . . 50013 1 58 1.0 . . 50013 1 59 1.0 . . 50013 1 60 1.0 . . 50013 1 61 1.0 . . 50013 1 62 1.0 . . 50013 1 63 1.0 . . 50013 1 64 1.0 . . 50013 1 65 1.0 . . 50013 1 66 1.0 . . 50013 1 67 1.0 . . 50013 1 68 1.0 . . 50013 1 69 1.0 . . 50013 1 70 1.0 . . 50013 1 71 1.0 . . 50013 1 72 1.0 . . 50013 1 73 1.0 . . 50013 1 74 1.0 . . 50013 1 75 1.0 . . 50013 1 76 1.0 . . 50013 1 77 1.0 . . 50013 1 78 1.0 . . 50013 1 79 1.0 . . 50013 1 80 1.0 . . 50013 1 81 1.0 . . 50013 1 82 1.0 . . 50013 1 83 1.0 . . 50013 1 84 1.0 . . 50013 1 85 1.0 . . 50013 1 86 1.0 . . 50013 1 87 1.0 . . 50013 1 88 1.0 . . 50013 1 89 1.0 . . 50013 1 90 1.0 . . 50013 1 91 1.0 . . 50013 1 92 1.0 . . 50013 1 93 1.0 . . 50013 1 94 1.0 . . 50013 1 95 1.0 . . 50013 1 96 1.0 . . 50013 1 97 1.0 . . 50013 1 98 1.0 . . 50013 1 99 1.0 . . 50013 1 100 1.0 . . 50013 1 101 1.0 . . 50013 1 102 1.0 . . 50013 1 103 1.0 . . 50013 1 104 1.0 . . 50013 1 105 1.0 . . 50013 1 106 1.0 . . 50013 1 107 1.0 . . 50013 1 108 1.0 . . 50013 1 109 1.0 . . 50013 1 110 1.0 . . 50013 1 111 1.0 . . 50013 1 112 1.0 . . 50013 1 113 1.0 . . 50013 1 114 1.0 . . 50013 1 115 1.0 . . 50013 1 116 1.0 . . 50013 1 117 1.0 . . 50013 1 118 1.0 . . 50013 1 119 1.0 . . 50013 1 120 1.0 . . 50013 1 121 1.0 . . 50013 1 122 1.0 . . 50013 1 123 1.0 . . 50013 1 124 1.0 . . 50013 1 125 1.0 . . 50013 1 126 1.0 . . 50013 1 127 1.0 . . 50013 1 128 1.0 . . 50013 1 129 1.0 . . 50013 1 130 1.0 . . 50013 1 131 1.0 . . 50013 1 132 1.0 . . 50013 1 133 1.0 . . 50013 1 134 1.0 . . 50013 1 135 1.0 . . 50013 1 136 1.0 . . 50013 1 137 1.0 . . 50013 1 138 1.0 . . 50013 1 139 1.0 . . 50013 1 140 1.0 . . 50013 1 141 1.0 . . 50013 1 142 1.0 . . 50013 1 143 1.0 . . 50013 1 144 1.0 . . 50013 1 145 1.0 . . 50013 1 146 1.0 . . 50013 1 147 1.0 . . 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. . 50013 1 17 1 8.516 . 29.8418689707 . . . . . . . . . . . 50013 1 17 2 127.398 . 18.9044381712 . . . . . . . . . . . 50013 1 18 1 9.027 . 25.9800323003 . . . . . . . . . . . 50013 1 18 2 127.256 . 18.2496829842 . . . . . . . . . . . 50013 1 19 1 8.687 . 32.0597063106 . . . . . . . . . . . 50013 1 19 2 127.255 . 18.8603119859 . . . . . . . . . . . 50013 1 20 1 9.347 . 31.2079043217 . . . . . . . . . . . 50013 1 20 2 126.966 . 20.0349694385 . . . . . . . . . . . 50013 1 21 1 10.214 . 28.5801417522 . . . . . . . . . . . 50013 1 21 2 126.808 . 19.6579459211 . . . . . . . . . . . 50013 1 22 1 9.504 . 29.5707824504 . . . . . . . . . . . 50013 1 22 2 126.468 . 17.9288719761 . . . . . . . . . . . 50013 1 23 1 8.949 . 28.4395836780 . . . . . . . . . . . 50013 1 23 2 126.466 . 18.2022259222 . . . . . . . . . . . 50013 1 24 1 7.810 . 33.4350548877 . . . . . . . . . . . 50013 1 24 2 126.140 . 17.9411486359 . . . . . . . . . . . 50013 1 25 1 8.966 . 29.6321064624 . . . . . . . . . . . 50013 1 25 2 125.906 . 18.0614725906 . . . . . . . . . . . 50013 1 26 1 9.228 . 30.6478212310 . . . . . . . . . . . 50013 1 26 2 125.883 . 17.4214049836 . . . . . . . . . . . 50013 1 27 1 8.216 . 26.6682080702 . . . . . . . . . . . 50013 1 27 2 125.718 . 21.1101447076 . . . . . . . . . . . 50013 1 28 1 7.943 . 18.4075197834 . . . . . . . . . . . 50013 1 28 2 125.719 . 13.2751296945 . . . . . . . . . . . 50013 1 29 1 8.812 . 27.3582464854 . . . . . . . . . . . 50013 1 29 2 125.334 . 18.0355234751 . . . . . . . . . . . 50013 1 30 1 8.515 . 25.1167678793 . . . . . . . . . . . 50013 1 30 2 125.243 . 17.1556961925 . . . . . . . . . . . 50013 1 31 1 9.319 . 28.0587443700 . . . . . . . . . . . 50013 1 31 2 125.156 . 17.4323810153 . . . . . . . . . . . 50013 1 32 1 8.609 . 26.0810449836 . . . . . . . . . . . 50013 1 32 2 124.812 . 18.3887232935 . . . . . . . . . . . 50013 1 33 1 9.062 . 26.8698035956 . . . . . . . . . . . 50013 1 33 2 124.580 . 18.2511105028 . . . . . . . . . . . 50013 1 34 1 8.507 . 30.0407421684 . . . . . . . . . . . 50013 1 34 2 124.561 . 18.5600255227 . . . . . . . . . . . 50013 1 35 1 9.163 . 26.4355206977 . . . . . . . . . . . 50013 1 35 2 124.381 . 17.7686726692 . . . . . . . . . . . 50013 1 36 1 8.846 . 26.7276694370 . . . . . . . . . . . 50013 1 36 2 124.174 . 17.5223781309 . . . . . . . . . . . 50013 1 37 1 8.557 . 28.9813268773 . . . . . . . . . . . 50013 1 37 2 124.138 . 20.3538136432 . . . . . . . . . . . 50013 1 38 1 9.350 . 28.3480275013 . . . . . . . . . . . 50013 1 38 2 124.094 . 18.3535111687 . . . . . . . . . . . 50013 1 39 1 8.264 . 27.4866257255 . . . . . . . . . . . 50013 1 39 2 123.833 . 19.1557766086 . . . . . . . . . . . 50013 1 40 1 8.382 . 26.6616171718 . . . . . . . . . . . 50013 1 40 2 123.551 . 17.5058189154 . . . . . . . . . . . 50013 1 41 1 9.308 . 27.6246047524 . . . . . . . . . . . 50013 1 41 2 123.520 . 18.9568122417 . . . . . . . . . . . 50013 1 42 1 6.992 . 27.9256368767 . . . . . . . . . . . 50013 1 42 2 123.525 . 18.3278792796 . . . . . . . . . . . 50013 1 43 1 8.039 . 25.2568961123 . . . . . . . . . . . 50013 1 43 2 123.449 . 17.7102395755 . . . . . . . . . . . 50013 1 44 1 8.803 . 28.3057597827 . . . . . . . . . . . 50013 1 44 2 123.364 . 18.6616014001 . . . . . . . . . . . 50013 1 45 1 8.440 . 32.3444044690 . . . . . . . . . . . 50013 1 45 2 123.351 . 40.2802599472 . . . . . . . . . . . 50013 1 46 1 9.441 . 33.6081376131 . . . . . . . . . . . 50013 1 46 2 123.252 . 19.0148646638 . . . . . . . . . . . 50013 1 47 1 8.451 . 37.3497620264 . . . . . . . . . . . 50013 1 47 2 123.026 . 36.6801849881 . . . . . . . . . . . 50013 1 48 1 8.131 . 27.3304500875 . . . . . . . . . . . 50013 1 48 2 122.951 . 18.2405785879 . . . . . . . . . . . 50013 1 49 1 8.700 . 26.3431048385 . . . . . . . . . . . 50013 1 49 2 122.870 . 17.9183400613 . . . . . . . . . . . 50013 1 50 1 7.565 . 38.8261232868 . . . . . . . . . . . 50013 1 50 2 122.677 . 19.4952088034 . . . . . . . . . . . 50013 1 51 1 8.285 . 30.4611268674 . . . . . . . . . . . 50013 1 51 2 122.637 . 19.2429504097 . . . . . . . . . . . 50013 1 52 1 7.902 . 28.3314069746 . . . . . . . . . . . 50013 1 52 2 122.559 . 18.2620230892 . . . . . . . . . . . 50013 1 53 1 7.540 . 44.3507290204 . . . . . . . . . . . 50013 1 53 2 122.558 . 22.3910412648 . . . . . . . . . . . 50013 1 54 1 8.982 . 30.4456525840 . . . . . . . . . . . 50013 1 54 2 122.427 . 19.9743474829 . . . . . . . . . . . 50013 1 55 1 8.437 . 26.3825069490 . . . . . . . . . . . 50013 1 55 2 122.410 . 18.2800415459 . . . . . . . . . . . 50013 1 56 1 7.041 . 25.6480516092 . . . . . . . . . . . 50013 1 56 2 122.365 . 18.6150325719 . . . . . . . . . . . 50013 1 57 1 9.011 . 38.6440138961 . . . . . . . . . . . 50013 1 57 2 122.241 . 24.1968205413 . . . . . . . . . . . 50013 1 58 1 8.449 . 28.9414949256 . . . . . . . . . . . 50013 1 58 2 121.874 . 18.7316449782 . . . . . . . . . . . 50013 1 59 1 7.809 . 25.6655318183 . . . . . . . . . . . 50013 1 59 2 121.882 . 17.7000248870 . . . . . . . . . . . 50013 1 60 1 7.208 . 32.2435350661 . . . . . . . . . . . 50013 1 60 2 121.891 . 18.1076607472 . . . . . . . . . . . 50013 1 61 1 9.091 . 28.4375777524 . . . . . . . . . . . 50013 1 61 2 121.850 . 19.7940360254 . . . . . . . . . . . 50013 1 62 1 8.629 . 30.8534286076 . . . . . . . . . . . 50013 1 62 2 121.854 . 19.3313931161 . . . . . . . . . . . 50013 1 63 1 8.016 . 28.8434911308 . . . . . . . . . . . 50013 1 63 2 121.806 . 17.9730933294 . . . . . . . . . . . 50013 1 64 1 7.451 . 27.5677224329 . . . . . . . . . . . 50013 1 64 2 121.603 . 17.7423428822 . . . . . . . . . . . 50013 1 65 1 8.158 . 27.1459049299 . . . . . . . . . . . 50013 1 65 2 121.555 . 20.9399844933 . . . . . . . . . . . 50013 1 66 1 7.961 . 26.4180404887 . . . . . . . . . . . 50013 1 66 2 121.554 . 19.9950940862 . . . . . . . . . . . 50013 1 67 1 7.762 . 33.7155979145 . . . . . . . . . . . 50013 1 67 2 121.529 . 22.3862828696 . . . . . . . . . . . 50013 1 68 1 9.116 . 43.2231122580 . . . . . . . . . . . 50013 1 68 2 121.155 . 18.4479177305 . . . . . . . . . . . 50013 1 69 1 8.586 . 26.8129212761 . . . . . . . . . . . 50013 1 69 2 120.991 . 17.8802728993 . . . . . . . . . . . 50013 1 70 1 7.909 . 32.3094440509 . . . . . . . . . . . 50013 1 70 2 120.986 . 21.4120173025 . . . . . . . . . . . 50013 1 71 1 8.754 . 32.2744836329 . . . . . . . . . . . 50013 1 71 2 120.956 . 43.0498363212 . . . . . . . . . . . 50013 1 72 1 9.502 . 28.0992927237 . . . . . . . . . . . 50013 1 72 2 120.914 . 17.6325825650 . . . . . . . . . . . 50013 1 73 1 7.780 . 23.8819773763 . . . . . . . . . . . 50013 1 73 2 120.888 . 15.9410047746 . . . . . . . . . . . 50013 1 74 1 7.542 . 25.9821815063 . . . . . . . . . . . 50013 1 74 2 120.898 . 16.4346089756 . . . . . . . . . . . 50013 1 75 1 10.862 . 33.3634863270 . . . . . . . . . . . 50013 1 75 2 120.791 . 19.0631465143 . . . . . . . . . . . 50013 1 76 1 9.287 . 31.5832989745 . . . . . . . . . . . 50013 1 76 2 120.791 . 20.0772557110 . . . . . . . . . . . 50013 1 77 1 7.947 . 28.9847656070 . . . . . . . . . . . 50013 1 77 2 120.733 . 29.1445999271 . . . . . . . . . . . 50013 1 78 1 8.783 . 26.1178680468 . . . . . . . . . . . 50013 1 78 2 120.547 . 20.1166552237 . . . . . . . . . . . 50013 1 79 1 8.169 . 25.0414023879 . . . . . . . . . . . 50013 1 79 2 120.559 . 17.9372467518 . . . . . . . . . . . 50013 1 80 1 8.065 . 36.0739933285 . . . . . . . . . . . 50013 1 80 2 120.476 . 19.9570903695 . . . . . . . . . . . 50013 1 81 1 8.558 . 24.7491103682 . . . . . . . . . . . 50013 1 81 2 120.168 . 18.0146499813 . . . . . . . . . . . 50013 1 82 1 8.433 . 25.7586640795 . . . . . . . . . . . 50013 1 82 2 120.177 . 18.2308080164 . . . . . . . . . . . 50013 1 83 1 7.009 . 27.6502519444 . . . . . . . . . . . 50013 1 83 2 120.095 . 18.2345512873 . . . . . . . . . . . 50013 1 84 1 8.153 . 25.7761442885 . . . . . . . . . . . 50013 1 84 2 120.056 . 17.9982176563 . . . . . . . . . . . 50013 1 85 1 8.841 . 53.3677945485 . . . . . . . . . . . 50013 1 85 2 120.024 . 42.0824862885 . . . . . . . . . . . 50013 1 86 1 7.827 . 56.1054531862 . . . . . . . . . . . 50013 1 86 2 120.026 . 36.8408918571 . . . . . . . . . . . 50013 1 87 1 7.868 . 52.0190961261 . . . . . . . . . . . 50013 1 87 2 120.013 . 18.0019609272 . . . . . . . . . . . 50013 1 88 1 8.691 . 29.7255252844 . . . . . . . . . . . 50013 1 88 2 119.927 . 20.7344852635 . . . . . . . . . . . 50013 1 89 1 7.595 . 28.9320384191 . . . . . . . . . . . 50013 1 89 2 119.878 . 19.2399684820 . . . . . . . . . . . 50013 1 90 1 8.793 . 29.0909363847 . . . . . . . . . . . 50013 1 90 2 119.800 . 18.5886393395 . . . . . . . . . . . 50013 1 91 1 8.242 . 24.9803649367 . . . . . . . . . . . 50013 1 91 2 119.810 . 17.8154952785 . . . . . . . . . . . 50013 1 92 1 7.820 . 25.6486247309 . . . . . . . . . . . 50013 1 92 2 119.729 . 37.6059149235 . . . . . . . . . . . 50013 1 93 1 8.837 . 62.4013373228 . . . . . . . . . . . 50013 1 93 2 119.661 . 40.3608988854 . . . . . . . . . . . 50013 1 94 1 8.391 . 27.7307755302 . . . . . . . . . . . 50013 1 94 2 119.636 . 18.1947711030 . . . . . . . . . . . 50013 1 95 1 9.984 . 30.1179703050 . . . . . . . . . . . 50013 1 95 2 119.552 . 19.8393993935 . . . . . . . . . . . 50013 1 96 1 7.671 . 76.1632766378 . . . . . . . . . . . 50013 1 96 2 119.505 . 20.0912771156 . . . . . . . . . . . 50013 1 97 1 8.298 . 26.6470025708 . . . . . . . . . . . 50013 1 97 2 119.495 . 30.3908553669 . . . . . . . . . . . 50013 1 98 1 7.722 . 92.1568082112 . . . . . . . . . . . 50013 1 98 2 119.437 . 19.0920775574 . . . . . . . . . . . 50013 1 99 1 8.732 . 29.0472358622 . . . . . . . . . . . 50013 1 99 2 119.397 . 19.7017231575 . . . . . . . . . . . 50013 1 100 1 7.626 . 32.6464395560 . . . . . . . . . . . 50013 1 100 2 119.282 . 28.6945191813 . . . . . . . . . . . 50013 1 101 1 8.286 . 26.6598978069 . . . . . . . . . . . 50013 1 101 2 119.246 . 35.6328939152 . . . . . . . . . . . 50013 1 102 1 8.001 . 25.4941684577 . . . . . . . . . . . 50013 1 102 2 119.212 . 17.7186777964 . . . . . . . . . . . 50013 1 103 1 7.892 . 27.1671104294 . . . . . . . . . . . 50013 1 103 2 119.218 . 19.2800658926 . . . . . . . . . . . 50013 1 104 1 8.155 . 36.1092403074 . . . . . . . . . . . 50013 1 104 2 119.098 . 21.1248640102 . . . . . . . . . . . 50013 1 105 1 8.247 . 21.5161313814 . . . . . . . . . . . 50013 1 105 2 118.748 . 15.6407183114 . . . . . . . . . . . 50013 1 106 1 8.677 . 30.6849308550 . . . . . . . . . . . 50013 1 106 2 118.643 . 28.9849716276 . . . . . . . . . . . 50013 1 107 1 8.985 . 26.3290633591 . . . . . . . . . . . 50013 1 107 2 118.498 . 17.9772172719 . . . . . . . . . . . 50013 1 108 1 7.375 . 28.7953489158 . . . . . . . . . . . 50013 1 108 2 118.508 . 18.6900248811 . . . . . . . . . . . 50013 1 109 1 8.858 . 36.4426538024 . . . . . . . . . . . 50013 1 109 2 118.429 . 25.2045217657 . . . . . . . . . . . 50013 1 110 1 8.922 . 116.9600785710 . . . . . . . . . . . 50013 1 110 2 118.401 . 20.6385560152 . . . . . . . . . . . 50013 1 111 1 8.048 . 25.6775673720 . . . . . . . . . . . 50013 1 111 2 118.406 . 17.0011752373 . . . . . . . . . . . 50013 1 112 1 7.436 . 27.3192742161 . . . . . . . . . . . 50013 1 112 2 118.270 . 17.8596531865 . . . . . . . . . . . 50013 1 113 1 7.266 . 26.4051452525 . . . . . . . . . . . 50013 1 113 2 117.878 . 17.5877267590 . . . . . . . . . . . 50013 1 114 1 8.553 . 26.2108570276 . . . . . . . . . . . 50013 1 114 2 117.728 . 17.1226094842 . . . . . . . . . . . 50013 1 115 1 8.180 . 27.2805885077 . . . . . . . . . . . 50013 1 115 2 117.710 . 16.9623467320 . . . . . . . . . . . 50013 1 116 1 8.980 . 26.4220523399 . . . . . . . . . . . 50013 1 116 2 117.659 . 18.6751786879 . . . . . . . . . . . 50013 1 117 1 8.292 . 26.3057086536 . . . . . . . . . . . 50013 1 117 2 117.624 . 18.3970980692 . . . . . . . . . . . 50013 1 118 1 6.513 . 28.6901811008 . . . . . . . . . . . 50013 1 118 2 117.507 . 18.0812040696 . . . . . . . . . . . 50013 1 119 1 8.723 . 26.7034550491 . . . . . . . . . . . 50013 1 119 2 117.118 . 18.0694666946 . . . . . . . . . . . 50013 1 120 1 7.228 . 26.6670618270 . . . . . . . . . . . 50013 1 120 2 117.089 . 18.0015168104 . . . . . . . . . . . 50013 1 121 1 8.382 . 26.6593246853 . . . . . . . . . . . 50013 1 121 2 116.913 . 19.0508381319 . . . . . . . . . . . 50013 1 122 1 7.687 . 28.6446179330 . . . . . . . . . . . 50013 1 122 2 116.921 . 18.6567161143 . . . . . . . . . . . 50013 1 123 1 6.739 . 26.3274872747 . . . . . . . . . . . 50013 1 123 2 116.819 . 18.1612720004 . . . . . . . . . . . 50013 1 124 1 8.515 . 36.8772232611 . . . . . . . . . . . 50013 1 124 2 116.789 . 19.2586213914 . . . . . . . . . . . 50013 1 125 1 7.826 . 27.9376724304 . . . . . . . . . . . 50013 1 125 2 116.679 . 17.0844788769 . . . . . . . . . . . 50013 1 126 1 8.319 . 29.1157238942 . . . . . . . . . . . 50013 1 126 2 116.616 . 14.7093417469 . . . . . . . . . . . 50013 1 127 1 7.918 . 31.8131207390 . . . . . . . . . . . 50013 1 127 2 116.621 . 18.7187021431 . . . . . . . . . . . 50013 1 128 1 6.443 . 27.2063692595 . . . . . . . . . . . 50013 1 128 2 116.492 . 19.4171711212 . . . . . . . . . . . 50013 1 129 1 6.375 . 75.0107290855 . . . . . . . . . . . 50013 1 129 2 116.443 . 17.9252555957 . . . . . . . . . . . 50013 1 130 1 8.645 . 37.5962043175 . . . . . . . . . . . 50013 1 130 2 116.277 . 24.7712540165 . . . . . . . . . . . 50013 1 131 1 8.321 . 20.0197108647 . . . . . . . . . . . 50013 1 131 2 116.173 . 14.4247262654 . . . . . . . . . . . 50013 1 132 1 7.884 . 30.9640410778 . . . . . . . . . . . 50013 1 132 2 115.984 . 18.5171365201 . . . . . . . . . . . 50013 1 133 1 8.356 . 24.2287159488 . . . . . . . . . . . 50013 1 133 2 115.854 . 17.0960893613 . . . . . . . . . . . 50013 1 134 1 7.737 . 29.9435980560 . . . . . . . . . . . 50013 1 134 2 115.822 . 33.0768108749 . . . . . . . . . . . 50013 1 135 1 7.716 . 27.3324560131 . . . . . . . . . . . 50013 1 135 2 115.545 . 28.0783387184 . . . . . . . . . . . 50013 1 136 1 9.238 . 36.1900504540 . . . . . . . . . . . 50013 1 136 2 115.124 . 21.2569570625 . . . . . . . . . . . 50013 1 137 1 8.418 . 31.9621323569 . . . . . . . . . . . 50013 1 137 2 115.056 . 18.4053459543 . . . . . . . . . . . 50013 1 138 1 7.967 . 25.1815306209 . . . . . . . . . . . 50013 1 138 2 115.052 . 18.6649639994 . . . . . . . . . . . 50013 1 139 1 7.684 . 30.4817592452 . . . . . . . . . . . 50013 1 139 2 114.982 . 18.0300037366 . . . . . . . . . . . 50013 1 140 1 8.745 . 30.1944820396 . . . . . . . . . . . 50013 1 140 2 114.910 . 18.4805920446 . . . . . . . . . . . 50013 1 141 1 7.800 . 26.5974275517 . . . . . . . . . . . 50013 1 141 2 114.862 . 17.4549358088 . . . . . . . . . . . 50013 1 142 1 8.583 . 25.9647012973 . . . . . . . . . . . 50013 1 142 2 114.810 . 18.0034836137 . . . . . . . . . . . 50013 1 143 1 8.348 . 28.4073455876 . . . . . . . . . . . 50013 1 143 2 114.773 . 18.7968032706 . . . . . . . . . . . 50013 1 144 1 9.240 . 26.2536978678 . . . . . . . . . . . 50013 1 144 2 114.479 . 18.0270852542 . . . . . . . . . . . 50013 1 145 1 7.994 . 24.9402464242 . . . . . . . . . . . 50013 1 145 2 114.463 . 17.4263854373 . . . . . . . . . . . 50013 1 146 1 6.543 . 27.3129698785 . . . . . . . . . . . 50013 1 146 2 114.382 . 17.8328158373 . . . . . . . . . . . 50013 1 147 1 7.233 . 30.3593977821 . . . . . . . . . . . 50013 1 147 2 114.338 . 18.5475902498 . . . . . . . . . . . 50013 1 148 1 8.621 . 30.0095070408 . . . . . . . . . . . 50013 1 148 2 114.016 . 18.9644256741 . . . . . . . . . . . 50013 1 149 1 8.014 . 21.4631176327 . . . . . . . . . . . 50013 1 149 2 113.874 . 15.6612111336 . . . . . . . . . . . 50013 1 150 1 7.142 . 29.5028675400 . . . . . . . . . . . 50013 1 150 2 113.763 . 17.9926979178 . . . . . . . . . . . 50013 1 151 1 7.398 . 28.4772664237 . . . . . . . . . . . 50013 1 151 2 113.576 . 17.5328466004 . . . . . . . . . . . 50013 1 152 1 8.269 . 25.3276766308 . . . . . . . . . . . 50013 1 152 2 112.791 . 17.4720660317 . . . . . . . . . . . 50013 1 153 1 8.541 . 30.1264238487 . . . . . . . . . . . 50013 1 153 2 112.729 . 19.1562841707 . . . . . . . . . . . 50013 1 154 1 6.964 . 29.2678876810 . . . . . . . . . . . 50013 1 154 2 112.579 . 18.5058432621 . . . . . . . . . . . 50013 1 155 1 8.774 . 29.8943095978 . . . . . . . . . . . 50013 1 155 2 112.399 . 18.5153600526 . . . . . . . . . . . 50013 1 156 1 7.756 . 26.4653230213 . . . . . . . . . . . 50013 1 156 2 112.230 . 17.1882118934 . . . . . . . . . . . 50013 1 157 1 7.521 . 24.8104343802 . . . . . . . . . . . 50013 1 157 2 111.958 . 17.3223351943 . . . . . . . . . . . 50013 1 158 1 6.838 . 27.4052424572 . . . . . . . . . . . 50013 1 158 2 111.779 . 19.2716276717 . . . . . . . . . . . 50013 1 159 1 8.702 . 27.9550093590 . . . . . . . . . . . 50013 1 159 2 111.578 . 18.8004830962 . . . . . . . . . . . 50013 1 160 1 9.303 . 30.9002812990 . . . . . . . . . . . 50013 1 160 2 111.479 . 18.6762572575 . . . . . . . . . . . 50013 1 161 1 8.772 . 32.4024330317 . . . . . . . . . . . 50013 1 161 2 111.436 . 18.1763085294 . . . . . . . . . . . 50013 1 162 1 7.783 . 25.2809672198 . . . . . . . . . . . 50013 1 162 2 111.002 . 18.2208471090 . . . . . . . . . . . 50013 1 163 1 8.025 . 28.5529184759 . . . . . . . . . . . 50013 1 163 2 110.839 . 18.4234913015 . . . . . . . . . . . 50013 1 164 1 7.671 . 25.6729823992 . . . . . . . . . . . 50013 1 164 2 110.706 . 21.9638642615 . . . . . . . . . . . 50013 1 165 1 9.028 . 29.0545431627 . . . . . . . . . . . 50013 1 165 2 110.397 . 17.3046974093 . . . . . . . . . . . 50013 1 166 1 7.686 . 25.7182590061 . . . . . . . . . . . 50013 1 166 2 110.297 . 19.2844436163 . . . . . . . . . . . 50013 1 167 1 6.761 . 27.9537198354 . . . . . . . . . . . 50013 1 167 2 110.173 . 39.4238756919 . . . . . . . . . . . 50013 1 168 1 7.907 . 25.0073016523 . . . . . . . . . . . 50013 1 168 2 109.880 . 17.3176402444 . . . . . . . . . . . 50013 1 169 1 6.966 . 22.8566628209 . . . . . . . . . . . 50013 1 169 2 109.521 . 15.3188604563 . . . . . . . . . . . 50013 1 170 1 8.095 . 25.3271035092 . . . . . . . . . . . 50013 1 170 2 109.076 . 16.5337104875 . . . . . . . . . . . 50013 1 171 1 7.133 . 27.6496788228 . . . . . . . . . . . 50013 1 171 2 108.785 . 18.9771147281 . . . . . . . . . . . 50013 1 172 1 7.387 . 30.3212851952 . . . . . . . . . . . 50013 1 172 2 108.524 . 17.8486771548 . . . . . . . . . . . 50013 1 173 1 7.699 . 27.6843526800 . . . . . . . . . . . 50013 1 173 2 108.297 . 18.0756843311 . . . . . . . . . . . 50013 1 174 1 8.355 . 26.2094242236 . . . . . . . . . . . 50013 1 174 2 108.224 . 18.4479811758 . . . . . . . . . . . 50013 1 175 1 7.517 . 29.2896663021 . . . . . . . . . . . 50013 1 175 2 107.228 . 19.4159022158 . . . . . . . . . . . 50013 1 176 1 7.185 . 25.6672511831 . . . . . . . . . . . 50013 1 176 2 106.615 . 17.2934041512 . . . . . . . . . . . 50013 1 177 1 8.176 . 30.3189927088 . . . . . . . . . . . 50013 1 177 2 106.399 . 18.5761406213 . . . . . . . . . . . 50013 1 178 1 7.689 . 26.1988214739 . . . . . . . . . . . 50013 1 178 2 105.833 . 17.4515097642 . . . . . . . . . . . 50013 1 179 1 8.702 . 30.4556822121 . . . . . . . . . . . 50013 1 179 2 105.746 . 19.8225863969 . . . . . . . . . . . 50013 1 180 1 6.800 . 26.9702431573 . . . . . . . . . . . 50013 1 180 2 103.260 . 18.5158676147 . . . . . . . . . . . 50013 1 181 1 6.866 . 24.4639823686 . . . . . . . . . . . 50013 1 181 2 102.818 . 18.3550973004 . . . . . . . . . . . 50013 1 182 1 7.566 . 27.8866646074 . . . . . . . . . . . 50013 1 182 2 102.539 . 18.4293282664 . . . . . . . . . . . 50013 1 183 1 7.231 . 27.9497079842 . . . . . . . . . . . 50013 1 183 2 99.792 . 17.8631426764 . . . . . . . . . . . 50013 1 184 1 9.774 . 31.8128341782 . . . . . . . . . . . 50013 1 184 2 99.400 . 20.4333105665 . . . . . . . . . . . 50013 1 185 1 6.254 . 28.3076224279 . . . . . . . . . . . 50013 1 185 2 131.593 . 18.6770661847 . . . . . . . . . . . 50013 1 186 1 7.743 . 32.1518356089 . . . . . . . . . . . 50013 1 186 2 121.408 . 22.4917923537 . . . . . . . . . . . 50013 1 187 1 8.041 . 28.8254378001 . . . . . . . . . . . 50013 1 187 2 120.708 . 33.0652638358 . . . . . . . . . . . 50013 1 188 1 9.074 . 55.7390851987 . . . . . . . . . . . 50013 1 188 2 121.075 . 20.9511508608 . . . . . . . . . . . 50013 1 189 1 8.172 . 39.2327530672 . . . . . . . . . . . 50013 1 189 2 119.023 . 22.5757938913 . . . . . . . . . . . 50013 1 190 1 7.952 . 28.6428985682 . . . . . . . . . . . 50013 1 190 2 120.573 . 31.2349946851 . . . . . . . . . . . 50013 1 191 1 7.893 . 27.2138198404 . . . . . . . . . . . 50013 1 191 2 119.129 . 21.2210470396 . . . . . . . . . . . 50013 1 192 1 8.679 . 30.2654058385 . . . . . . . . . . . 50013 1 192 2 118.764 . 31.2546627188 . . . . . . . . . . . 50013 1 193 1 8.842 . 34.6472070871 . . . . . . . . . . . 50013 1 193 2 118.289 . 25.8677151737 . . . . . . . . . . . 50013 1 194 1 8.158 . 37.1162149714 . . . . . . . . . . . 50013 1 194 2 117.641 . 20.8242603207 . . . . . . . . . . . 50013 1 195 1 9.719 . 32.8529066151 . . . . . . . . . . . 50013 1 195 2 129.891 . 18.4984994721 . . . . . . . . . . . 50013 1 196 1 7.445 . 37.7019452541 . . . . . . . . . . . 50013 1 196 2 111.910 . 18.7643192923 . . . . . . . . . . . 50013 1 197 1 7.795 . 29.0756053817 . . . . . . . . . . . 50013 1 197 2 120.805 . 19.1875626889 . . . . . . . . . . . 50013 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 9.150 . . . . . 1 131 GLU H . . . . . . . . . . 1049 . 50013 1 1 2 1 . . 131.313 . . . . . 1 131 GLU N . . . . . . . . . . 1050 . 50013 1 2 1 1 . . 9.779 . . . . . 1 147 TRP H . . . . . . . . . . 1095 . 50013 1 2 2 1 . . 130.726 . . . . . 1 147 TRP N . . . . . . . . . . 1096 . 50013 1 3 1 1 . . 10.457 . . . . . 1 176 TRP HE1 . . . . . . . . . . 1134 . 50013 1 3 2 1 . . 130.648 . . . . . 1 176 TRP NE1 . . . . . . . . . . 1135 . 50013 1 4 1 1 . . 10.029 . . . . . 1 124 TRP HE1 . . . . . . . . . . 1275 . 50013 1 4 2 1 . . 130.490 . . . . . 1 124 TRP NE1 . . . . . . . . . . 1276 . 50013 1 5 1 1 . . 8.892 . . . . . 1 12 LEU H . . . . . . . . . . 1341 . 50013 1 5 2 1 . . 129.939 . . . . . 1 12 LEU N . . . . . . . . . . 1342 . 50013 1 6 1 1 . . 9.258 . . . . . 1 194 VAL H . . . . . . . . . . 1331 . 50013 1 6 2 1 . . 128.970 . . . . . 1 194 VAL N . . . . . . . . . . 1332 . 50013 1 7 1 1 . . 9.161 . . . . . 1 33 LYS H . . . . . . . . . . 1350 . 50013 1 7 2 1 . . 128.828 . . . . . 1 33 LYS N . . . . . . . . . . 1351 . 50013 1 8 1 1 . . 9.741 . . . . . 1 62 TRP HE1 . . . . . . . . . . 1194 . 50013 1 8 2 1 . . 128.593 . . . . . 1 62 TRP NE1 . . . . . . . . . . 1195 . 50013 1 9 1 1 . . 7.107 . . . . . 1 125 LEU H . . . . . . . . . . 1021 . 50013 1 9 2 1 . . 128.441 . . . . . 1 125 LEU N . . . . . . . . . . 1022 . 50013 1 10 1 1 . . 9.184 . . . . . 1 24 GLU H . . . . . . . . . . 1015 . 50013 1 10 2 1 . . 128.200 . . . . . 1 24 GLU N . . . . . . . . . . 1016 . 50013 1 11 1 1 . . 9.121 . . . . . 1 123 TYR H . . . . . . . . . . 1130 . 50013 1 11 2 1 . . 128.189 . . . . . 1 123 TYR N . . . . . . . . . . 1131 . 50013 1 12 1 1 . . 8.415 . . . . . 1 124 TRP H . . . . . . . . . . 1089 . 50013 1 12 2 1 . . 128.220 . . . . . 1 124 TRP N . . . . . . . . . . 1090 . 50013 1 13 1 1 . . 8.515 . . . . . 1 25 VAL H . . . . . . . . . . 1013 . 50013 1 13 2 1 . . 127.988 . . . . . 1 25 VAL N . . . . . . . . . . 1014 . 50013 1 14 1 1 . . 9.150 . . . . . 1 8 LYS H . . . . . . . . . . 1165 . 50013 1 14 2 1 . . 127.788 . . . . . 1 8 LYS N . . . . . . . . . . 1166 . 50013 1 15 1 1 . . 8.933 . . . . . 1 26 ASN H . . . . . . . . . . 1295 . 50013 1 15 2 1 . . 127.695 . . . . . 1 26 ASN N . . . . . . . . . . 1296 . 50013 1 16 1 1 . . 10.055 . . . . . 1 28 TRP HE1 . . . . . . . . . . 1085 . 50013 1 16 2 1 . . 127.488 . . . . . 1 28 TRP NE1 . . . . . . . . . . 1086 . 50013 1 17 1 1 . . 8.516 . . . . . 1 71 LYS H . . . . . . . . . . 1244 . 50013 1 17 2 1 . . 127.398 . . . . . 1 71 LYS N . . . . . . . . . . 1245 . 50013 1 18 1 1 . . 9.027 . . . . . 1 11 LYS H . . . . . . . . . . 1029 . 50013 1 18 2 1 . . 127.256 . . . . . 1 11 LYS N . . . . . . . . . . 1030 . 50013 1 19 1 1 . . 8.687 . . . . . 1 154 LEU H . . . . . . . . . . 1392 . 50013 1 19 2 1 . . 127.255 . . . . . 1 154 LEU N . . . . . . . . . . 1393 . 50013 1 20 1 1 . . 9.347 . . . . . 1 53 ALA H . . . . . . . . . . 1301 . 50013 1 20 2 1 . . 126.966 . . . . . 1 53 ALA N . . . . . . . . . . 1302 . 50013 1 21 1 1 . . 10.214 . . . . . 1 155 PHE H . . . . . . . . . . 956 . 50013 1 21 2 1 . . 126.808 . . . . . 1 155 PHE N . . . . . . . . . . 957 . 50013 1 22 1 1 . . 9.504 . . . . . 1 17 PHE H . . . . . . . . . . 975 . 50013 1 22 2 1 . . 126.468 . . . . . 1 17 PHE N . . . . . . . . . . 976 . 50013 1 23 1 1 . . 8.949 . . . . . 1 38 VAL H . . . . . . . . . . 1069 . 50013 1 23 2 1 . . 126.466 . . . . . 1 38 VAL N . . . . . . . . . . 1070 . 50013 1 24 1 1 . . 7.810 . . . . . 1 148 LEU H . . . . . . . . . . 1360 . 50013 1 24 2 1 . . 126.140 . . . . . 1 148 LEU N . . . . . . . . . . 1361 . 50013 1 25 1 1 . . 8.966 . . . . . 1 39 LEU H . . . . . . . . . . 983 . 50013 1 25 2 1 . . 125.906 . . . . . 1 39 LEU N . . . . . . . . . . 984 . 50013 1 26 1 1 . . 9.228 . . . . . 1 47 ILE H . . . . . . . . . . 997 . 50013 1 26 2 1 . . 125.883 . . . . . 1 47 ILE N . . . . . . . . . . 998 . 50013 1 27 1 1 . . 8.216 . . . . . 1 19 HIS H . . . . . . . . . . 1114 . 50013 1 27 2 1 . . 125.718 . . . . . 1 19 HIS N . . . . . . . . . . 1115 . 50013 1 28 1 1 . . 7.943 . . . . . 1 228 ASN H . . . . . . . . . . 1007 . 50013 1 28 2 1 . . 125.719 . . . . . 1 228 ASN N . . . . . . . . . . 1008 . 50013 1 29 1 1 . . 8.812 . . . . . 1 10 GLU H . . . . . . . . . . 1053 . 50013 1 29 2 1 . . 125.334 . . . . . 1 10 GLU N . . . . . . . . . . 1054 . 50013 1 30 1 1 . . 8.515 . . . . . 1 120 GLU H . . . . . . . . . . 1346 . 50013 1 30 2 1 . . 125.243 . . . . . 1 120 GLU N . . . . . . . . . . 1347 . 50013 1 31 1 1 . . 9.319 . . . . . 1 40 VAL H . . . . . . . . . . 1273 . 50013 1 31 2 1 . . 125.156 . . . . . 1 40 VAL N . . . . . . . . . . 1274 . 50013 1 32 1 1 . . 8.609 . . . . . 1 213 ALA H . . . . . . . . . . 971 . 50013 1 32 2 1 . . 124.812 . . . . . 1 213 ALA N . . . . . . . . . . 972 . 50013 1 33 1 1 . . 9.062 . . . . . 1 64 VAL H . . . . . . . . . . 1303 . 50013 1 33 2 1 . . 124.580 . . . . . 1 64 VAL N . . . . . . . . . . 1304 . 50013 1 34 1 1 . . 8.507 . . . . . 1 32 THR H . . . . . . . . . . 1311 . 50013 1 34 2 1 . . 124.561 . . . . . 1 32 THR N . . . . . . . . . . 1312 . 50013 1 35 1 1 . . 9.163 . . . . . 1 41 ASN H . . . . . . . . . . 954 . 50013 1 35 2 1 . . 124.381 . . . . . 1 41 ASN N . . . . . . . . . . 955 . 50013 1 36 1 1 . . 8.846 . . . . . 1 70 ILE H . . . . . . . . . . 1153 . 50013 1 36 2 1 . . 124.174 . . . . . 1 70 ILE N . . . . . . . . . . 1154 . 50013 1 37 1 1 . . 8.557 . . . . . 1 200 LYS H . . . . . . . . . . 1390 . 50013 1 37 2 1 . . 124.138 . . . . . 1 200 LYS N . . . . . . . . . . 1391 . 50013 1 38 1 1 . . 9.350 . . . . . 1 193 VAL H . . . . . . . . . . 1289 . 50013 1 38 2 1 . . 124.094 . . . . . 1 193 VAL N . . . . . . . . . . 1290 . 50013 1 39 1 1 . . 8.264 . . . . . 1 217 LEU H . . . . . . . . . . 1169 . 50013 1 39 2 1 . . 123.833 . . . . . 1 217 LEU N . . . . . . . . . . 1170 . 50013 1 40 1 1 . . 8.382 . . . . . 1 43 ASP H . . . . . . . . . . 1099 . 50013 1 40 2 1 . . 123.551 . . . . . 1 43 ASP N . . . . . . . . . . 1100 . 50013 1 41 1 1 . . 9.308 . . . . . 1 180 ALA H . . . . . . . . . . 1083 . 50013 1 41 2 1 . . 123.520 . . . . . 1 180 ALA N . . . . . . . . . . 1084 . 50013 1 42 1 1 . . 6.992 . . . . . 1 207 LYS H . . . . . . . . . . 1011 . 50013 1 42 2 1 . . 123.525 . . . . . 1 207 LYS N . . . . . . . . . . 1012 . 50013 1 43 1 1 . . 8.039 . . . . . 1 104 GLU H . . . . . . . . . . 1059 . 50013 1 43 2 1 . . 123.449 . . . . . 1 104 GLU N . . . . . . . . . . 1060 . 50013 1 44 1 1 . . 8.803 . . . . . 1 106 LEU H . . . . . . . . . . 987 . 50013 1 44 2 1 . . 123.364 . . . . . 1 106 LEU N . . . . . . . . . . 988 . 50013 1 45 1 1 . . 8.440 . . . . . 1 115 LYS H . . . . . . . . . . 928 . 50013 1 45 2 1 . . 123.351 . . . . . 1 115 LYS N . . . . . . . . . . 929 . 50013 1 46 1 1 . . 9.441 . . . . . 1 191 LYS H . . . . . . . . . . 1023 . 50013 1 46 2 1 . . 123.252 . . . . . 1 191 LYS N . . . . . . . . . . 1024 . 50013 1 47 1 1 . . 8.451 . . . . . 1 114 ALA H . . . . . . . . . . 1037 . 50013 1 47 2 1 . . 123.026 . . . . . 1 114 ALA N . . . . . . . . . . 1038 . 50013 1 48 1 1 . . 8.131 . . . . . 1 9 ILE H . . . . . . . . . . 1178 . 50013 1 48 2 1 . . 122.951 . . . . . 1 9 ILE N . . . . . . . . . . 1179 . 50013 1 49 1 1 . . 8.700 . . . . . 1 173 LEU H . . . . . . . . . . 940 . 50013 1 49 2 1 . . 122.870 . . . . . 1 173 LEU N . . . . . . . . . . 941 . 50013 1 50 1 1 . . 7.565 . . . . . 1 94 ILE H . . . . . . . . . . 1279 . 50013 1 50 2 1 . . 122.677 . . . . . 1 94 ILE N . . . . . . . . . . 1280 . 50013 1 51 1 1 . . 8.285 . . . . . 1 46 LEU H . . . . . . . . . . 1220 . 50013 1 51 2 1 . . 122.637 . . . . . 1 46 LEU N . . . . . . . . . . 1221 . 50013 1 52 1 1 . . 7.902 . . . . . 1 182 ILE H . . . . . . . . . . 1325 . 50013 1 52 2 1 . . 122.559 . . . . . 1 182 ILE N . . . . . . . . . . 1326 . 50013 1 53 1 1 . . 7.540 . . . . . 1 57 GLU H . . . . . . . . . . 1075 . 50013 1 53 2 1 . . 122.558 . . . . . 1 57 GLU N . . . . . . . . . . 1076 . 50013 1 54 1 1 . . 8.982 . . . . . 1 44 ALA H . . . . . . . . . . 1224 . 50013 1 54 2 1 . . 122.427 . . . . . 1 44 ALA N . . . . . . . . . . 1225 . 50013 1 55 1 1 . . 8.437 . . . . . 1 30 VAL H . . . . . . . . . . 1208 . 50013 1 55 2 1 . . 122.410 . . . . . 1 30 VAL N . . . . . . . . . . 1209 . 50013 1 56 1 1 . . 7.041 . . . . . 1 171 ALA H . . . . . . . . . . 1206 . 50013 1 56 2 1 . . 122.365 . . . . . 1 171 ALA N . . . . . . . . . . 1207 . 50013 1 57 1 1 . . 9.011 . . . . . 1 88 TRP H . . . . . . . . . . 1373 . 50013 1 57 2 1 . . 122.241 . . . . . 1 88 TRP N . . . . . . . . . . 1374 . 50013 1 58 1 1 . . 8.449 . . . . . 1 98 ALA H . . . . . . . . . . 1226 . 50013 1 58 2 1 . . 121.874 . . . . . 1 98 ALA N . . . . . . . . . . 1227 . 50013 1 59 1 1 . . 7.809 . . . . . 1 190 ALA H . . . . . . . . . . 1210 . 50013 1 59 2 1 . . 121.882 . . . . . 1 190 ALA N . . . . . . . . . . 1211 . 50013 1 60 1 1 . . 7.208 . . . . . 1 75 SER H . . . . . . . . . . 1307 . 50013 1 60 2 1 . . 121.891 . . . . . 1 75 SER N . . . . . . . . . . 1308 . 50013 1 61 1 1 . . 9.091 . . . . . 1 74 ILE H . . . . . . . . . . 1173 . 50013 1 61 2 1 . . 121.850 . . . . . 1 74 ILE N . . . . . . . . . . 1174 . 50013 1 62 1 1 . . 8.629 . . . . . 1 89 LEU H . . . . . . . . . . 1003 . 50013 1 62 2 1 . . 121.854 . . . . . 1 89 LEU N . . . . . . . . . . 1004 . 50013 1 63 1 1 . . 8.016 . . . . . 1 105 LEU H . . . . . . . . . . 1283 . 50013 1 63 2 1 . . 121.806 . . . . . 1 105 LEU N . . . . . . . . . . 1284 . 50013 1 64 1 1 . . 7.451 . . . . . 1 186 LYS H . . . . . . . . . . 962 . 50013 1 64 2 1 . . 121.603 . . . . . 1 186 LYS N . . . . . . . . . . 963 . 50013 1 65 1 1 . . 8.158 . . . . . 1 205 LEU H . . . . . . . . . . 1281 . 50013 1 65 2 1 . . 121.555 . . . . . 1 205 LEU N . . . . . . . . . . 1282 . 50013 1 66 1 1 . . 7.961 . . . . . 1 62 TRP H . . . . . . . . . . 942 . 50013 1 66 2 1 . . 121.554 . . . . . 1 62 TRP N . . . . . . . . . . 943 . 50013 1 67 1 1 . . 7.762 . . . . . 1 113 GLN H . . . . . . . . . . 1356 . 50013 1 67 2 1 . . 121.529 . . . . . 1 113 GLN N . . . . . . . . . . 1357 . 50013 1 68 1 1 . . 9.116 . . . . . 1 37 VAL H . . . . . . . . . . 1299 . 50013 1 68 2 1 . . 121.155 . . . . . 1 37 VAL N . . . . . . . . . . 1300 . 50013 1 69 1 1 . . 8.586 . . . . . 1 199 GLU H . . . . . . . . . . 1327 . 50013 1 69 2 1 . . 120.991 . . . . . 1 199 GLU N . . . . . . . . . . 1328 . 50013 1 70 1 1 . . 7.909 . . . . . 1 59 LEU H . . . . . . . . . . 1329 . 50013 1 70 2 1 . . 120.986 . . . . . 1 59 LEU N . . . . . . . . . . 1330 . 50013 1 71 1 1 . . 8.754 . . . . . 1 167 ASN H . . . . . . . . . . 995 . 50013 1 71 2 1 . . 120.956 . . . . . 1 167 ASN N . . . . . . . . . . 996 . 50013 1 72 1 1 . . 9.502 . . . . . 1 18 VAL H . . . . . . . . . . 1236 . 50013 1 72 2 1 . . 120.914 . . . . . 1 18 VAL N . . . . . . . . . . 1237 . 50013 1 73 1 1 . . 7.780 . . . . . 1 222 LYS H . . . . . . . . . . 1257 . 50013 1 73 2 1 . . 120.888 . . . . . 1 222 LYS N . . . . . . . . . . 1258 . 50013 1 74 1 1 . . 7.542 . . . . . 1 221 LYS H . . . . . . . . . . 1378 . 50013 1 74 2 1 . . 120.898 . . . . . 1 221 LYS N . . . . . . . . . . 1379 . 50013 1 75 1 1 . . 10.862 . . . . . 1 76 SER H . . . . . . . . . . 1259 . 50013 1 75 2 1 . . 120.791 . . . . . 1 76 SER N . . . . . . . . . . 1260 . 50013 1 76 1 1 . . 9.287 . . . . . 1 20 THR H . . . . . . . . . . 1240 . 50013 1 76 2 1 . . 120.791 . . . . . 1 20 THR N . . . . . . . . . . 1241 . 50013 1 77 1 1 . . 7.947 . . . . . 1 107 LYS H . . . . . . . . . . 1033 . 50013 1 77 2 1 . . 120.733 . . . . . 1 107 LYS N . . . . . . . . . . 1034 . 50013 1 78 1 1 . . 8.783 . . . . . 1 87 GLU H . . . . . . . . . . 1128 . 50013 1 78 2 1 . . 120.547 . . . . . 1 87 GLU N . . . . . . . . . . 1129 . 50013 1 79 1 1 . . 8.169 . . . . . 1 101 LEU H . . . . . . . . . . 1230 . 50013 1 79 2 1 . . 120.559 . . . . . 1 101 LEU N . . . . . . . . . . 1231 . 50013 1 80 1 1 . . 8.065 . . . . . 1 218 LYS H . . . . . . . . . . 1343 . 50013 1 80 2 1 . . 120.476 . . . . . 1 218 LYS N . . . . . . . . . . 1344 . 50013 1 81 1 1 . . 8.558 . . . . . 1 65 GLU H . . . . . . . . . . 1364 . 50013 1 81 2 1 . . 120.168 . . . . . 1 65 GLU N . . . . . . . . . . 1365 . 50013 1 82 1 1 . . 8.433 . . . . . 1 108 LYS H . . . . . . . . . . 1358 . 50013 1 82 2 1 . . 120.177 . . . . . 1 108 LYS N . . . . . . . . . . 1359 . 50013 1 83 1 1 . . 7.009 . . . . . 1 92 GLN H . . . . . . . . . . 977 . 50013 1 83 2 1 . . 120.095 . . . . . 1 92 GLN N . . . . . . . . . . 978 . 50013 1 84 1 1 . . 8.153 . . . . . 1 202 ASP H . . . . . . . . . . 1251 . 50013 1 84 2 1 . . 120.056 . . . . . 1 202 ASP N . . . . . . . . . . 1252 . 50013 1 85 1 1 . . 8.841 . . . . . 1 21 SER H . . . . . . . . . . 1333 . 50013 1 85 2 1 . . 120.024 . . . . . 1 21 SER N . . . . . . . . . . 1334 . 50013 1 86 1 1 . . 7.827 . . . . . 1 100 GLU H . . . . . . . . . . 1151 . 50013 1 86 2 1 . . 120.026 . . . . . 1 100 GLU N . . . . . . . . . . 1152 . 50013 1 87 1 1 . . 7.868 . . . . . 1 112 VAL H . . . . . . . . . . 1093 . 50013 1 87 2 1 . . 120.013 . . . . . 1 112 VAL N . . . . . . . . . . 1094 . 50013 1 88 1 1 . . 8.691 . . . . . 1 81 ASP H . . . . . . . . . . 1212 . 50013 1 88 2 1 . . 119.927 . . . . . 1 81 ASP N . . . . . . . . . . 1213 . 50013 1 89 1 1 . . 7.595 . . . . . 1 215 LYS H . . . . . . . . . . 918 . 50013 1 89 2 1 . . 119.878 . . . . . 1 215 LYS N . . . . . . . . . . 919 . 50013 1 90 1 1 . . 8.793 . . . . . 1 14 GLU H . . . . . . . . . . 1087 . 50013 1 90 2 1 . . 119.800 . . . . . 1 14 GLU N . . . . . . . . . . 1088 . 50013 1 91 1 1 . . 8.242 . . . . . 1 121 VAL H . . . . . . . . . . 1234 . 50013 1 91 2 1 . . 119.810 . . . . . 1 121 VAL N . . . . . . . . . . 1235 . 50013 1 92 1 1 . . 7.820 . . . . . 1 183 LEU H . . . . . . . . . . 1188 . 50013 1 92 2 1 . . 119.729 . . . . . 1 183 LEU N . . . . . . . . . . 1189 . 50013 1 93 1 1 . . 8.837 . . . . . 1 97 TYR H . . . . . . . . . . 1091 . 50013 1 93 2 1 . . 119.661 . . . . . 1 97 TYR N . . . . . . . . . . 1092 . 50013 1 94 1 1 . . 8.391 . . . . . 1 102 THR H . . . . . . . . . . 1339 . 50013 1 94 2 1 . . 119.636 . . . . . 1 102 THR N . . . . . . . . . . 1340 . 50013 1 95 1 1 . . 9.984 . . . . . 1 141 GLN H . . . . . . . . . . 1041 . 50013 1 95 2 1 . . 119.552 . . . . . 1 141 GLN N . . . . . . . . . . 1042 . 50013 1 96 1 1 . . 7.671 . . . . . 1 56 THR H . . . . . . . . . . 932 . 50013 1 96 2 1 . . 119.505 . . . . . 1 56 THR N . . . . . . . . . . 933 . 50013 1 97 1 1 . . 8.298 . . . . . 1 69 GLU H . . . . . . . . . . 1277 . 50013 1 97 2 1 . . 119.495 . . . . . 1 69 GLU N . . . . . . . . . . 1278 . 50013 1 98 1 1 . . 7.722 . . . . . 1 176 TRP H . . . . . . . . . . 1063 . 50013 1 98 2 1 . . 119.437 . . . . . 1 176 TRP N . . . . . . . . . . 1064 . 50013 1 99 1 1 . . 8.732 . . . . . 1 165 LEU H . . . . . . . . . . 926 . 50013 1 99 2 1 . . 119.397 . . . . . 1 165 LEU N . . . . . . . . . . 927 . 50013 1 100 1 1 . . 7.626 . . . . . 1 68 TYR H . . . . . . . . . . 1362 . 50013 1 100 2 1 . . 119.282 . . . . . 1 68 TYR N . . . . . . . . . . 1363 . 50013 1 101 1 1 . . 8.286 . . . . . 1 103 ASN H . . . . . . . . . . 1180 . 50013 1 101 2 1 . . 119.246 . . . . . 1 103 ASN N . . . . . . . . . . 1181 . 50013 1 102 1 1 . . 8.001 . . . . . 1 111 LYS H . . . . . . . . . . 1190 . 50013 1 102 2 1 . . 119.212 . . . . . 1 111 LYS N . . . . . . . . . . 1191 . 50013 1 103 1 1 . . 7.892 . . . . . 1 214 LEU H . . . . . . . . . . 1309 . 50013 1 103 2 1 . . 119.218 . . . . . 1 214 LEU N . . . . . . . . . . 1310 . 50013 1 104 1 1 . . 8.155 . . . . . 1 28 TRP H . . . . . . . . . . 1186 . 50013 1 104 2 1 . . 119.098 . . . . . 1 28 TRP N . . . . . . . . . . 1187 . 50013 1 105 1 1 . . 8.247 . . . . . 1 225 SER H . . . . . . . . . . 920 . 50013 1 105 2 1 . . 118.748 . . . . . 1 225 SER N . . . . . . . . . . 921 . 50013 1 106 1 1 . . 8.677 . . . . . 1 172 ASN H . . . . . . . . . . 898 . 50013 1 106 2 1 . . 118.643 . . . . . 1 172 ASN N . . . . . . . . . . 899 . 50013 1 107 1 1 . . 8.985 . . . . . 1 90 ASN H . . . . . . . . . . 1369 . 50013 1 107 2 1 . . 118.498 . . . . . 1 90 ASN N . . . . . . . . . . 1370 . 50013 1 108 1 1 . . 7.375 . . . . . 1 192 LEU H . . . . . . . . . . 936 . 50013 1 108 2 1 . . 118.508 . . . . . 1 192 LEU N . . . . . . . . . . 937 . 50013 1 109 1 1 . . 8.858 . . . . . 1 179 SER H . . . . . . . . . . 1103 . 50013 1 109 2 1 . . 118.429 . . . . . 1 179 SER N . . . . . . . . . . 1104 . 50013 1 110 1 1 . . 8.922 . . . . . 1 48 ASP H . . . . . . . . . . 1045 . 50013 1 110 2 1 . . 118.401 . . . . . 1 48 ASP N . . . . . . . . . . 1046 . 50013 1 111 1 1 . . 8.048 . . . . . 1 16 VAL H . . . . . . . . . . 1073 . 50013 1 111 2 1 . . 118.406 . . . . . 1 16 VAL N . . . . . . . . . . 1074 . 50013 1 112 1 1 . . 7.436 . . . . . 1 58 LYS H . . . . . . . . . . 1247 . 50013 1 112 2 1 . . 118.270 . . . . . 1 58 LYS N . . . . . . . . . . 1248 . 50013 1 113 1 1 . . 7.266 . . . . . 1 175 ALA H . . . . . . . . . . 1019 . 50013 1 113 2 1 . . 117.878 . . . . . 1 175 ALA N . . . . . . . . . . 1020 . 50013 1 114 1 1 . . 8.553 . . . . . 1 116 TYR H . . . . . . . . . . 1081 . 50013 1 114 2 1 . . 117.728 . . . . . 1 116 TYR N . . . . . . . . . . 1082 . 50013 1 115 1 1 . . 8.180 . . . . . 1 224 SER H . . . . . . . . . . 993 . 50013 1 115 2 1 . . 117.710 . . . . . 1 224 SER N . . . . . . . . . . 994 . 50013 1 116 1 1 . . 8.980 . . . . . 1 204 SER H . . . . . . . . . . 965 . 50013 1 116 2 1 . . 117.659 . . . . . 1 204 SER N . . . . . . . . . . 966 . 50013 1 117 1 1 . . 8.292 . . . . . 1 60 VAL H . . . . . . . . . . 1138 . 50013 1 117 2 1 . . 117.624 . . . . . 1 60 VAL N . . . . . . . . . . 1139 . 50013 1 118 1 1 . . 6.513 . . . . . 1 153 ILE H . . . . . . . . . . 1136 . 50013 1 118 2 1 . . 117.507 . . . . . 1 153 ILE N . . . . . . . . . . 1137 . 50013 1 119 1 1 . . 8.723 . . . . . 1 61 ASN H . . . . . . . . . . 1122 . 50013 1 119 2 1 . . 117.118 . . . . . 1 61 ASN N . . . . . . . . . . 1123 . 50013 1 120 1 1 . . 7.228 . . . . . 1 178 LYS H . . . . . . . . . . 1287 . 50013 1 120 2 1 . . 117.089 . . . . . 1 178 LYS N . . . . . . . . . . 1288 . 50013 1 121 1 1 . . 8.382 . . . . . 1 163 HIS H . . . . . . . . . . 1005 . 50013 1 121 2 1 . . 116.913 . . . . . 1 163 HIS N . . . . . . . . . . 1006 . 50013 1 122 1 1 . . 7.687 . . . . . 1 152 LYS H . . . . . . . . . . 1161 . 50013 1 122 2 1 . . 116.921 . . . . . 1 152 LYS N . . . . . . . . . . 1162 . 50013 1 123 1 1 . . 6.739 . . . . . 1 66 ARG H . . . . . . . . . . 1061 . 50013 1 123 2 1 . . 116.819 . . . . . 1 66 ARG N . . . . . . . . . . 1062 . 50013 1 124 1 1 . . 8.515 . . . . . 1 208 ARG H . . . . . . . . . . 1039 . 50013 1 124 2 1 . . 116.789 . . . . . 1 208 ARG N . . . . . . . . . . 1040 . 50013 1 125 1 1 . . 7.826 . . . . . 1 198 SER H . . . . . . . . . . 1242 . 50013 1 125 2 1 . . 116.679 . . . . . 1 198 SER N . . . . . . . . . . 1243 . 50013 1 126 1 1 . . 8.319 . . . . . 1 130 ILE H . . . . . . . . . . 1297 . 50013 1 126 2 1 . . 116.616 . . . . . 1 130 ILE N . . . . . . . . . . 1298 . 50013 1 127 1 1 . . 7.918 . . . . . 1 170 ASP H . . . . . . . . . . 1321 . 50013 1 127 2 1 . . 116.621 . . . . . 1 170 ASP N . . . . . . . . . . 1322 . 50013 1 128 1 1 . . 6.443 . . . . . 1 143 ASN H . . . . . . . . . . 1047 . 50013 1 128 2 1 . . 116.492 . . . . . 1 143 ASN N . . . . . . . . . . 1048 . 50013 1 129 1 1 . . 6.375 . . . . . 1 128 ASN H . . . . . . . . . . 1265 . 50013 1 129 2 1 . . 116.443 . . . . . 1 128 ASN N . . . . . . . . . . 1266 . 50013 1 130 1 1 . . 8.645 . . . . . 1 22 PHE H . . . . . . . . . . 1323 . 50013 1 130 2 1 . . 116.277 . . . . . 1 22 PHE N . . . . . . . . . . 1324 . 50013 1 131 1 1 . . 8.321 . . . . . 1 227 SER H . . . . . . . . . . 1001 . 50013 1 131 2 1 . . 116.173 . . . . . 1 227 SER N . . . . . . . . . . 1002 . 50013 1 132 1 1 . . 7.884 . . . . . 1 184 MET H . . . . . . . . . . 1077 . 50013 1 132 2 1 . . 115.984 . . . . . 1 184 MET N . . . . . . . . . . 1078 . 50013 1 133 1 1 . . 8.356 . . . . . 1 203 ALA H . . . . . . . . . . 910 . 50013 1 133 2 1 . . 115.854 . . . . . 1 203 ALA N . . . . . . . . . . 911 . 50013 1 134 1 1 . . 7.737 . . . . . 1 129 LYS H . . . . . . . . . . 1149 . 50013 1 134 2 1 . . 115.822 . . . . . 1 129 LYS N . . . . . . . . . . 1150 . 50013 1 135 1 1 . . 7.716 . . . . . 1 189 LYS H . . . . . . . . . . 1348 . 50013 1 135 2 1 . . 115.545 . . . . . 1 189 LYS N . . . . . . . . . . 1349 . 50013 1 136 1 1 . . 9.238 . . . . . 1 99 SER H . . . . . . . . . . 922 . 50013 1 136 2 1 . . 115.124 . . . . . 1 99 SER N . . . . . . . . . . 923 . 50013 1 137 1 1 . . 8.418 . . . . . 1 36 LEU H . . . . . . . . . . 1009 . 50013 1 137 2 1 . . 115.056 . . . . . 1 36 LEU N . . . . . . . . . . 1010 . 50013 1 138 1 1 . . 7.967 . . . . . 1 13 GLU H . . . . . . . . . . 1120 . 50013 1 138 2 1 . . 115.052 . . . . . 1 13 GLU N . . . . . . . . . . 1121 . 50013 1 139 1 1 . . 7.684 . . . . . 1 187 TYR H . . . . . . . . . . 946 . 50013 1 139 2 1 . . 114.982 . . . . . 1 187 TYR N . . . . . . . . . . 947 . 50013 1 140 1 1 . . 8.745 . . . . . 1 27 GLY H . . . . . . . . . . 1116 . 50013 1 140 2 1 . . 114.910 . . . . . 1 27 GLY N . . . . . . . . . . 1117 . 50013 1 141 1 1 . . 7.800 . . . . . 1 220 SER H . . . . . . . . . . 1065 . 50013 1 141 2 1 . . 114.862 . . . . . 1 220 SER N . . . . . . . . . . 1066 . 50013 1 142 1 1 . . 8.583 . . . . . 1 150 GLU H . . . . . . . . . . 1025 . 50013 1 142 2 1 . . 114.810 . . . . . 1 150 GLU N . . . . . . . . . . 1026 . 50013 1 143 1 1 . . 8.348 . . . . . 1 73 THR H . . . . . . . . . . 1313 . 50013 1 143 2 1 . . 114.773 . . . . . 1 73 THR N . . . . . . . . . . 1314 . 50013 1 144 1 1 . . 9.240 . . . . . 1 166 GLY H . . . . . . . . . . 967 . 50013 1 144 2 1 . . 114.479 . . . . . 1 166 GLY N . . . . . . . . . . 968 . 50013 1 145 1 1 . . 7.994 . . . . . 1 174 GLU H . . . . . . . . . . 1132 . 50013 1 145 2 1 . . 114.463 . . . . . 1 174 GLU N . . . . . . . . . . 1133 . 50013 1 146 1 1 . . 6.543 . . . . . 1 118 PHE H . . . . . . . . . . 979 . 50013 1 146 2 1 . . 114.382 . . . . . 1 118 PHE N . . . . . . . . . . 980 . 50013 1 147 1 1 . . 7.233 . . . . . 1 209 THR H . . . . . . . . . . 1112 . 50013 1 147 2 1 . . 114.338 . . . . . 1 209 THR N . . . . . . . . . . 1113 . 50013 1 148 1 1 . . 8.621 . . . . . 1 119 SER H . . . . . . . . . . 930 . 50013 1 148 2 1 . . 114.016 . . . . . 1 119 SER N . . . . . . . . . . 931 . 50013 1 149 1 1 . . 8.014 . . . . . 1 223 THR H . . . . . . . . . . 1214 . 50013 1 149 2 1 . . 113.874 . . . . . 1 223 THR N . . . . . . . . . . 1215 . 50013 1 150 1 1 . . 7.142 . . . . . 1 96 THR H . . . . . . . . . . 1605 . 50013 1 150 2 1 . . 113.763 . . . . . 1 96 THR N . . . . . . . . . . 1606 . 50013 1 151 1 1 . . 7.398 . . . . . 1 63 PHE H . . . . . . . . . . 1106 . 50013 1 151 2 1 . . 113.576 . . . . . 1 63 PHE N . . . . . . . . . . 1107 . 50013 1 152 1 1 . . 8.269 . . . . . 1 117 SER H . . . . . . . . . . 908 . 50013 1 152 2 1 . . 112.791 . . . . . 1 117 SER N . . . . . . . . . . 909 . 50013 1 153 1 1 . . 8.541 . . . . . 1 84 GLY H . . . . . . . . . . 938 . 50013 1 153 2 1 . . 112.729 . . . . . 1 84 GLY N . . . . . . . . . . 939 . 50013 1 154 1 1 . . 6.964 . . . . . 1 51 PHE H . . . . . . . . . . 1079 . 50013 1 154 2 1 . . 112.579 . . . . . 1 51 PHE N . . . . . . . . . . 1080 . 50013 1 155 1 1 . . 8.774 . . . . . 1 35 GLY H . . . . . . . . . . 1144 . 50013 1 155 2 1 . . 112.399 . . . . . 1 35 GLY N . . . . . . . . . . 1145 . 50013 1 156 1 1 . . 7.756 . . . . . 1 42 THR H . . . . . . . . . . 1261 . 50013 1 156 2 1 . . 112.230 . . . . . 1 42 THR N . . . . . . . . . . 1262 . 50013 1 157 1 1 . . 7.521 . . . . . 1 185 SER H . . . . . . . . . . 1027 . 50013 1 157 2 1 . . 111.958 . . . . . 1 185 SER N . . . . . . . . . . 1028 . 50013 1 158 1 1 . . 6.838 . . . . . 1 126 VAL H . . . . . . . . . . 1118 . 50013 1 158 2 1 . . 111.779 . . . . . 1 126 VAL N . . . . . . . . . . 1119 . 50013 1 159 1 1 . . 8.702 . . . . . 1 15 GLY H . . . . . . . . . . 1101 . 50013 1 159 2 1 . . 111.578 . . . . . 1 15 GLY N . . . . . . . . . . 1102 . 50013 1 160 1 1 . . 9.303 . . . . . 1 142 ASP H . . . . . . . . . . 1285 . 50013 1 160 2 1 . . 111.479 . . . . . 1 142 ASP N . . . . . . . . . . 1286 . 50013 1 161 1 1 . . 8.772 . . . . . 1 156 GLY H . . . . . . . . . . 1035 . 50013 1 161 2 1 . . 111.436 . . . . . 1 156 GLY N . . . . . . . . . . 1036 . 50013 1 162 1 1 . . 7.783 . . . . . 1 54 THR H . . . . . . . . . . 1192 . 50013 1 162 2 1 . . 111.002 . . . . . 1 54 THR N . . . . . . . . . . 1193 . 50013 1 163 1 1 . . 8.025 . . . . . 1 197 HIS H . . . . . . . . . . 916 . 50013 1 163 2 1 . . 110.839 . . . . . 1 197 HIS N . . . . . . . . . . 917 . 50013 1 164 1 1 . . 7.671 . . . . . 1 77 HIS H . . . . . . . . . . 944 . 50013 1 164 2 1 . . 110.706 . . . . . 1 77 HIS N . . . . . . . . . . 945 . 50013 1 165 1 1 . . 9.028 . . . . . 1 145 VAL H . . . . . . . . . . 1271 . 50013 1 165 2 1 . . 110.397 . . . . . 1 145 VAL N . . . . . . . . . . 1272 . 50013 1 166 1 1 . . 7.686 . . . . . 1 93 SER H . . . . . . . . . . 904 . 50013 1 166 2 1 . . 110.297 . . . . . 1 93 SER N . . . . . . . . . . 905 . 50013 1 167 1 1 . . 6.761 . . . . . 1 151 SER H . . . . . . . . . . 1315 . 50013 1 167 2 1 . . 110.173 . . . . . 1 151 SER N . . . . . . . . . . 1316 . 50013 1 168 1 1 . . 7.907 . . . . . 1 110 GLY H . . . . . . . . . . 1057 . 50013 1 168 2 1 . . 109.880 . . . . . 1 110 GLY N . . . . . . . . . . 1058 . 50013 1 169 1 1 . . 6.966 . . . . . 1 164 GLY H . . . . . . . . . . 1335 . 50013 1 169 2 1 . . 109.521 . . . . . 1 164 GLY N . . . . . . . . . . 1336 . 50013 1 170 1 1 . . 8.095 . . . . . 1 29 GLY H . . . . . . . . . . 902 . 50013 1 170 2 1 . . 109.076 . . . . . 1 29 GLY N . . . . . . . . . . 903 . 50013 1 171 1 1 . . 7.133 . . . . . 1 82 SER H . . . . . . . . . . 1253 . 50013 1 171 2 1 . . 108.785 . . . . . 1 82 SER N . . . . . . . . . . 1254 . 50013 1 172 1 1 . . 7.387 . . . . . 1 83 THR H . . . . . . . . . . 1182 . 50013 1 172 2 1 . . 108.524 . . . . . 1 83 THR N . . . . . . . . . . 1183 . 50013 1 173 1 1 . . 7.699 . . . . . 1 201 GLY H . . . . . . . . . . 1031 . 50013 1 173 2 1 . . 108.297 . . . . . 1 201 GLY N . . . . . . . . . . 1032 . 50013 1 174 1 1 . . 8.355 . . . . . 1 169 GLY H . . . . . . . . . . 1171 . 50013 1 174 2 1 . . 108.224 . . . . . 1 169 GLY N . . . . . . . . . . 1172 . 50013 1 175 1 1 . . 7.517 . . . . . 1 138 GLY H . . . . . . . . . . 1388 . 50013 1 175 2 1 . . 107.228 . . . . . 1 138 GLY N . . . . . . . . . . 1389 . 50013 1 176 1 1 . . 7.185 . . . . . 1 188 GLY H . . . . . . . . . . 1238 . 50013 1 176 2 1 . . 106.615 . . . . . 1 188 GLY N . . . . . . . . . . 1239 . 50013 1 177 1 1 . . 8.176 . . . . . 1 216 GLY H . . . . . . . . . . 1140 . 50013 1 177 2 1 . . 106.399 . . . . . 1 216 GLY N . . . . . . . . . . 1141 . 50013 1 178 1 1 . . 7.689 . . . . . 1 67 GLY H . . . . . . . . . . 1291 . 50013 1 178 2 1 . . 105.833 . . . . . 1 67 GLY N . . . . . . . . . . 1292 . 50013 1 179 1 1 . . 8.702 . . . . . 1 85 GLY H . . . . . . . . . . 1043 . 50013 1 179 2 1 . . 105.746 . . . . . 1 85 GLY N . . . . . . . . . . 1044 . 50013 1 180 1 1 . . 6.800 . . . . . 1 49 THR H . . . . . . . . . . 1383 . 50013 1 180 2 1 . . 103.260 . . . . . 1 49 THR N . . . . . . . . . . 1384 . 50013 1 181 1 1 . . 6.866 . . . . . 1 72 GLY H . . . . . . . . . . 1376 . 50013 1 181 2 1 . . 102.818 . . . . . 1 72 GLY N . . . . . . . . . . 1377 . 50013 1 182 1 1 . . 7.566 . . . . . 1 140 THR H . . . . . . . . . . 989 . 50013 1 182 2 1 . . 102.539 . . . . . 1 140 THR N . . . . . . . . . . 990 . 50013 1 183 1 1 . . 7.231 . . . . . 1 52 THR H . . . . . . . . . . 912 . 50013 1 183 2 1 . . 99.792 . . . . . 1 52 THR N . . . . . . . . . . 913 . 50013 1 184 1 1 . . 9.774 . . . . . 1 168 LEU H . . . . . . . . . . 1159 . 50013 1 184 2 1 . . 99.400 . . . . . 1 168 LEU N . . . . . . . . . . 1160 . 50013 1 185 1 1 . . 6.254 . . . . . 1 139 HIS H . . . . . . . . . . 1067 . 50013 1 185 2 1 . . 131.593 . . . . . 1 139 HIS N . . . . . . . . . . 1068 . 50013 1 186 1 1 . . 7.743 . . . . . 1 55 ASP H . . . . . . . . . . 1110 . 50013 1 186 2 1 . . 121.408 . . . . . 1 55 ASP N . . . . . . . . . . 1111 . 50013 1 187 1 1 . . 8.041 . . . . . 1 181 LYS H . . . . . . . . . . 914 . 50013 1 187 2 1 . . 120.708 . . . . . 1 181 LYS N . . . . . . . . . . 915 . 50013 1 188 1 1 . . 9.074 . . . . . 1 144 LEU H . . . . . . . . . . 973 . 50013 1 188 2 1 . . 121.075 . . . . . 1 144 LEU N . . . . . . . . . . 974 . 50013 1 189 1 1 . . 8.172 . . . . . 1 206 MET H . . . . . . . . . . 1175 . 50013 1 189 2 1 . . 119.023 . . . . . 1 206 MET N . . . . . . . . . . 1176 . 50013 1 190 1 1 . . 7.952 . . . . . 1 23 GLU H . . . . . . . . . . 1394 . 50013 1 190 2 1 . . 120.573 . . . . . 1 23 GLU N . . . . . . . . . . 1395 . 50013 1 191 1 1 . . 7.893 . . . . . 1 91 SER H . . . . . . . . . . 1396 . 50013 1 191 2 1 . . 119.129 . . . . . 1 91 SER N . . . . . . . . . . 1397 . 50013 1 192 1 1 . . 8.679 . . . . . 1 146 VAL H . . . . . . . . . . 1398 . 50013 1 192 2 1 . . 118.764 . . . . . 1 146 VAL N . . . . . . . . . . 1399 . 50013 1 193 1 1 . . 8.842 . . . . . 1 45 TYR H . . . . . . . . . . 1400 . 50013 1 193 2 1 . . 118.289 . . . . . 1 45 TYR N . . . . . . . . . . 1401 . 50013 1 194 1 1 . . 8.158 . . . . . 1 219 GLU H . . . . . . . . . . 1402 . 50013 1 194 2 1 . . 117.641 . . . . . 1 219 GLU N . . . . . . . . . . 1403 . 50013 1 195 1 1 . . 9.719 . . . . . 1 34 HIS H . . . . . . . . . . 1543 . 50013 1 195 2 1 . . 129.891 . . . . . 1 34 HIS N . . . . . . . . . . 1544 . 50013 1 196 1 1 . . 7.445 . . . . . 1 109 SER H . . . . . . . . . . 1589 . 50013 1 196 2 1 . . 111.910 . . . . . 1 109 SER N . . . . . . . . . . 1590 . 50013 1 197 1 1 . . 7.795 . . . . . 1 86 ILE H . . . . . . . . . . 1656 . 50013 1 197 2 1 . . 120.805 . . . . . 1 86 ILE N . . . . . . . . . . 1657 . 50013 1 stop_ save_