data_53206 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53206 _Entry.Title ; Active Site Protonation States in Avibactam-Bound Toho-1 b-Lactamase Revealed by NMR Crystallography ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-27 _Entry.Accession_date 2025-05-27 _Entry.Last_release_date 2025-05-27 _Entry.Original_release_date 2025-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Backbone and sidechain assignments of Toho-1 Beta-Lactamase in complex with avibactam taken at 600MHz, 900 MHz, 1.1GHz, and a 600MHz MAS-Cryoprobe. ; _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 Christopher Williams . G. . 0009-0009-8319-4413 53206 2 Songlin Wang . . . . 53206 3 Alexander Thome . F. . 0000-0002-2763-5917 53206 4 Leighton Coates . . . 0000-0003-2342-049X 53206 5 Chad Rienstra . M. . 0000-0002-9912-5596 53206 6 Leonard Mueller . J. . 0000-0002-2607-9875 53206 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Magnetic Facility at Madison' . 53206 2 . 'University of California Riverisde' . 53206 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53206 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 1150 53206 '15N chemical shifts' 313 53206 '1H chemical shifts' 3 53206 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 . . 2026-10-20 . original BMRB . 53206 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53207 'Backbone and Sidechain 13C and 15N Chemical Shift Assignments for Toho-1 Beta-lactamase' 53206 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53206 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42743273 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR crystallography reveals active-site protonation states of Toho-1 b-lactamase in complex with avibactam ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 123 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2616547123 _Citation.Page_last e2616547123 _Citation.Year 2026 _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 Christopher Williams C. G. . 0009-0009-8319-4413 53206 1 2 Songlin Wang S. . . 0000-0002-7588-7377 53206 1 3 Veronica Carta V. . . . 53206 1 4 Patricia Langan P. S. . 0000-0002-1097-5958 53206 1 5 Alexander Thome A. F. . . 53206 1 6 Sebastian Ramos S. A. . 0009-0003-1144-0677 53206 1 7 Jacob Holmes J. B. . . 53206 1 8 Rittik Ghosh R. K. . . 53206 1 9 Kevin Weiss K. L. . 0000-0002-6486-8007 53206 1 10 Gregory Beran G. J.O. . 0000-0002-2229-2580 53206 1 11 Joshua Hartman J. D. . . 53206 1 12 Leighton Coates L. . . 0000-0003-2342-049X 53206 1 13 Chad Rienstra C. M. . . 53206 1 14 Leonard Mueller L. J. . 0000-0002-2607-9875 53206 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53206 _Assembly.ID 1 _Assembly.Name 'Toho-1 Beta-lactamase with Avibactam' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 29000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Avibactam is the ligand bound to Ser70' _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 entity 1 $entity_1 . . yes native no no . . . 53206 1 2 ligand 2 $entity_NXL . . no native no no . . . 53206 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53206 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NSVQQQLEALEKSSGGRLGV ALINTADNSQILYRADERFA MCSTSKVMAAAAVLKQSESD KHLLNQRVEIKKSDLVNYNP IAEKHVNGTMTLAELGAAAL QYSDNTAMNKLIAHLGGPDK VTAFARSLGDETFRLDRTEP TLNTAIPGDPRDTTTPLAMA QTLKNLTLGKALAETQRAQL VTWLKGNTTGSASIRAGLPK SWVVGDKTGSGDYGTTNDIA VIWPENHAPLVLVTYFTQPE QKAENRNDILAAAAKIVTHG F ; _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 261 _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 . _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 27 ASN . 53206 1 2 28 SER . 53206 1 3 29 VAL . 53206 1 4 30 GLN . 53206 1 5 31 GLN . 53206 1 6 32 GLN . 53206 1 7 33 LEU . 53206 1 8 34 GLU . 53206 1 9 35 ALA . 53206 1 10 36 LEU . 53206 1 11 37 GLU . 53206 1 12 38 LYS . 53206 1 13 39 SER . 53206 1 14 40 SER . 53206 1 15 41 GLY . 53206 1 16 42 GLY . 53206 1 17 43 ARG . 53206 1 18 44 LEU . 53206 1 19 45 GLY . 53206 1 20 46 VAL . 53206 1 21 47 ALA . 53206 1 22 48 LEU . 53206 1 23 49 ILE . 53206 1 24 50 ASN . 53206 1 25 51 THR . 53206 1 26 52 ALA . 53206 1 27 53 ASP . 53206 1 28 54 ASN . 53206 1 29 55 SER . 53206 1 30 56 GLN . 53206 1 31 57 ILE . 53206 1 32 59 LEU . 53206 1 33 60 TYR . 53206 1 34 61 ARG . 53206 1 35 62 ALA . 53206 1 36 63 ASP . 53206 1 37 64 GLU . 53206 1 38 65 ARG . 53206 1 39 66 PHE . 53206 1 40 67 ALA . 53206 1 41 68 MET . 53206 1 42 69 CYS . 53206 1 43 70 SER . 53206 1 44 71 THR . 53206 1 45 72 SER . 53206 1 46 73 LYS . 53206 1 47 74 VAL . 53206 1 48 75 MET . 53206 1 49 76 ALA . 53206 1 50 77 ALA . 53206 1 51 78 ALA . 53206 1 52 79 ALA . 53206 1 53 80 VAL . 53206 1 54 81 LEU . 53206 1 55 82 LYS . 53206 1 56 83 GLN . 53206 1 57 84 SER . 53206 1 58 85 GLU . 53206 1 59 86 SER . 53206 1 60 87 ASP . 53206 1 61 88 LYS . 53206 1 62 89 HIS . 53206 1 63 90 LEU . 53206 1 64 91 LEU . 53206 1 65 92 ASN . 53206 1 66 93 GLN . 53206 1 67 94 ARG . 53206 1 68 95 VAL . 53206 1 69 96 GLU . 53206 1 70 97 ILE . 53206 1 71 98 LYS . 53206 1 72 99 LYS . 53206 1 73 100 SER . 53206 1 74 101 ASP . 53206 1 75 102 LEU . 53206 1 76 103 VAL . 53206 1 77 104 ASN . 53206 1 78 105 TYR . 53206 1 79 106 ASN . 53206 1 80 107 PRO . 53206 1 81 108 ILE . 53206 1 82 109 ALA . 53206 1 83 110 GLU . 53206 1 84 111 LYS . 53206 1 85 112 HIS . 53206 1 86 113 VAL . 53206 1 87 114 ASN . 53206 1 88 115 GLY . 53206 1 89 116 THR . 53206 1 90 117 MET . 53206 1 91 118 THR . 53206 1 92 119 LEU . 53206 1 93 120 ALA . 53206 1 94 121 GLU . 53206 1 95 122 LEU . 53206 1 96 123 GLY . 53206 1 97 124 ALA . 53206 1 98 125 ALA . 53206 1 99 126 ALA . 53206 1 100 127 LEU . 53206 1 101 128 GLN . 53206 1 102 129 TYR . 53206 1 103 130 SER . 53206 1 104 131 ASP . 53206 1 105 132 ASN . 53206 1 106 133 THR . 53206 1 107 134 ALA . 53206 1 108 135 MET . 53206 1 109 136 ASN . 53206 1 110 137 LYS . 53206 1 111 138 LEU . 53206 1 112 139 ILE . 53206 1 113 140 ALA . 53206 1 114 141 HIS . 53206 1 115 142 LEU . 53206 1 116 143 GLY . 53206 1 117 144 GLY . 53206 1 118 145 PRO . 53206 1 119 146 ASP . 53206 1 120 147 LYS . 53206 1 121 148 VAL . 53206 1 122 149 THR . 53206 1 123 150 ALA . 53206 1 124 151 PHE . 53206 1 125 152 ALA . 53206 1 126 153 ARG . 53206 1 127 154 SER . 53206 1 128 155 LEU . 53206 1 129 156 GLY . 53206 1 130 157 ASP . 53206 1 131 158 GLU . 53206 1 132 159 THR . 53206 1 133 160 PHE . 53206 1 134 161 ARG . 53206 1 135 162 LEU . 53206 1 136 163 ASP . 53206 1 137 164 ARG . 53206 1 138 165 THR . 53206 1 139 166 GLU . 53206 1 140 167 PRO . 53206 1 141 168 THR . 53206 1 142 169 LEU . 53206 1 143 170 ASN . 53206 1 144 171 THR . 53206 1 145 172 ALA . 53206 1 146 173 ILE . 53206 1 147 174 PRO . 53206 1 148 175 GLY . 53206 1 149 176 ASP . 53206 1 150 177 PRO . 53206 1 151 178 ARG . 53206 1 152 179 ASP . 53206 1 153 180 THR . 53206 1 154 181 THR . 53206 1 155 182 THR . 53206 1 156 183 PRO . 53206 1 157 184 LEU . 53206 1 158 185 ALA . 53206 1 159 186 MET . 53206 1 160 187 ALA . 53206 1 161 188 GLN . 53206 1 162 189 THR . 53206 1 163 190 LEU . 53206 1 164 191 LYS . 53206 1 165 192 ASN . 53206 1 166 193 LEU . 53206 1 167 194 THR . 53206 1 168 195 LEU . 53206 1 169 196 GLY . 53206 1 170 197 LYS . 53206 1 171 198 ALA . 53206 1 172 199 LEU . 53206 1 173 200 ALA . 53206 1 174 201 GLU . 53206 1 175 202 THR . 53206 1 176 203 GLN . 53206 1 177 204 ARG . 53206 1 178 205 ALA . 53206 1 179 206 GLN . 53206 1 180 207 LEU . 53206 1 181 208 VAL . 53206 1 182 209 THR . 53206 1 183 210 TRP . 53206 1 184 211 LEU . 53206 1 185 212 LYS . 53206 1 186 213 GLY . 53206 1 187 214 ASN . 53206 1 188 215 THR . 53206 1 189 216 THR . 53206 1 190 217 GLY . 53206 1 191 218 SER . 53206 1 192 219 ALA . 53206 1 193 220 SER . 53206 1 194 221 ILE . 53206 1 195 222 ARG . 53206 1 196 223 ALA . 53206 1 197 224 GLY . 53206 1 198 225 LEU . 53206 1 199 226 PRO . 53206 1 200 227 LYS . 53206 1 201 228 SER . 53206 1 202 229 TRP . 53206 1 203 230 VAL . 53206 1 204 231 VAL . 53206 1 205 232 GLY . 53206 1 206 233 ASP . 53206 1 207 234 LYS . 53206 1 208 235 THR . 53206 1 209 236 GLY . 53206 1 210 237 SER . 53206 1 211 238 GLY . 53206 1 212 240 ASP . 53206 1 213 241 TYR . 53206 1 214 242 GLY . 53206 1 215 243 THR . 53206 1 216 244 THR . 53206 1 217 245 ASN . 53206 1 218 246 ASP . 53206 1 219 247 ILE . 53206 1 220 248 ALA . 53206 1 221 249 VAL . 53206 1 222 250 ILE . 53206 1 223 251 TRP . 53206 1 224 252 PRO . 53206 1 225 254 GLU . 53206 1 226 255 ASN . 53206 1 227 256 HIS . 53206 1 228 257 ALA . 53206 1 229 258 PRO . 53206 1 230 259 LEU . 53206 1 231 260 VAL . 53206 1 232 261 LEU . 53206 1 233 262 VAL . 53206 1 234 263 THR . 53206 1 235 264 TYR . 53206 1 236 265 PHE . 53206 1 237 266 THR . 53206 1 238 267 GLN . 53206 1 239 268 PRO . 53206 1 240 269 GLU . 53206 1 241 270 GLN . 53206 1 242 271 LYS . 53206 1 243 272 ALA . 53206 1 244 273 GLU . 53206 1 245 274 ASN . 53206 1 246 275 ARG . 53206 1 247 276 ASN . 53206 1 248 277 ASP . 53206 1 249 278 ILE . 53206 1 250 279 LEU . 53206 1 251 280 ALA . 53206 1 252 281 ALA . 53206 1 253 282 ALA . 53206 1 254 283 ALA . 53206 1 255 284 LYS . 53206 1 256 285 ILE . 53206 1 257 286 VAL . 53206 1 258 287 THR . 53206 1 259 288 HIS . 53206 1 260 289 GLY . 53206 1 261 290 PHE . 53206 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 . ASN 1 1 53206 1 . SER 2 2 53206 1 . VAL 3 3 53206 1 . GLN 4 4 53206 1 . GLN 5 5 53206 1 . GLN 6 6 53206 1 . LEU 7 7 53206 1 . GLU 8 8 53206 1 . ALA 9 9 53206 1 . LEU 10 10 53206 1 . GLU 11 11 53206 1 . LYS 12 12 53206 1 . SER 13 13 53206 1 . SER 14 14 53206 1 . GLY 15 15 53206 1 . GLY 16 16 53206 1 . ARG 17 17 53206 1 . LEU 18 18 53206 1 . GLY 19 19 53206 1 . VAL 20 20 53206 1 . ALA 21 21 53206 1 . LEU 22 22 53206 1 . ILE 23 23 53206 1 . ASN 24 24 53206 1 . THR 25 25 53206 1 . ALA 26 26 53206 1 . ASP 27 27 53206 1 . ASN 28 28 53206 1 . SER 29 29 53206 1 . GLN 30 30 53206 1 . ILE 31 31 53206 1 . LEU 32 32 53206 1 . TYR 33 33 53206 1 . ARG 34 34 53206 1 . ALA 35 35 53206 1 . ASP 36 36 53206 1 . GLU 37 37 53206 1 . ARG 38 38 53206 1 . PHE 39 39 53206 1 . ALA 40 40 53206 1 . MET 41 41 53206 1 . CYS 42 42 53206 1 . SER 43 43 53206 1 . THR 44 44 53206 1 . SER 45 45 53206 1 . LYS 46 46 53206 1 . VAL 47 47 53206 1 . MET 48 48 53206 1 . ALA 49 49 53206 1 . ALA 50 50 53206 1 . ALA 51 51 53206 1 . ALA 52 52 53206 1 . VAL 53 53 53206 1 . LEU 54 54 53206 1 . LYS 55 55 53206 1 . GLN 56 56 53206 1 . SER 57 57 53206 1 . GLU 58 58 53206 1 . SER 59 59 53206 1 . ASP 60 60 53206 1 . LYS 61 61 53206 1 . HIS 62 62 53206 1 . LEU 63 63 53206 1 . LEU 64 64 53206 1 . ASN 65 65 53206 1 . GLN 66 66 53206 1 . ARG 67 67 53206 1 . VAL 68 68 53206 1 . GLU 69 69 53206 1 . ILE 70 70 53206 1 . LYS 71 71 53206 1 . LYS 72 72 53206 1 . SER 73 73 53206 1 . ASP 74 74 53206 1 . LEU 75 75 53206 1 . VAL 76 76 53206 1 . ASN 77 77 53206 1 . TYR 78 78 53206 1 . ASN 79 79 53206 1 . PRO 80 80 53206 1 . ILE 81 81 53206 1 . ALA 82 82 53206 1 . GLU 83 83 53206 1 . LYS 84 84 53206 1 . HIS 85 85 53206 1 . VAL 86 86 53206 1 . ASN 87 87 53206 1 . GLY 88 88 53206 1 . THR 89 89 53206 1 . MET 90 90 53206 1 . THR 91 91 53206 1 . LEU 92 92 53206 1 . ALA 93 93 53206 1 . GLU 94 94 53206 1 . LEU 95 95 53206 1 . GLY 96 96 53206 1 . ALA 97 97 53206 1 . ALA 98 98 53206 1 . ALA 99 99 53206 1 . LEU 100 100 53206 1 . GLN 101 101 53206 1 . TYR 102 102 53206 1 . SER 103 103 53206 1 . ASP 104 104 53206 1 . ASN 105 105 53206 1 . THR 106 106 53206 1 . ALA 107 107 53206 1 . MET 108 108 53206 1 . ASN 109 109 53206 1 . LYS 110 110 53206 1 . LEU 111 111 53206 1 . ILE 112 112 53206 1 . ALA 113 113 53206 1 . HIS 114 114 53206 1 . LEU 115 115 53206 1 . GLY 116 116 53206 1 . GLY 117 117 53206 1 . PRO 118 118 53206 1 . ASP 119 119 53206 1 . LYS 120 120 53206 1 . VAL 121 121 53206 1 . THR 122 122 53206 1 . ALA 123 123 53206 1 . PHE 124 124 53206 1 . ALA 125 125 53206 1 . ARG 126 126 53206 1 . SER 127 127 53206 1 . LEU 128 128 53206 1 . GLY 129 129 53206 1 . ASP 130 130 53206 1 . GLU 131 131 53206 1 . THR 132 132 53206 1 . PHE 133 133 53206 1 . ARG 134 134 53206 1 . LEU 135 135 53206 1 . ASP 136 136 53206 1 . ARG 137 137 53206 1 . THR 138 138 53206 1 . GLU 139 139 53206 1 . PRO 140 140 53206 1 . THR 141 141 53206 1 . LEU 142 142 53206 1 . ASN 143 143 53206 1 . THR 144 144 53206 1 . ALA 145 145 53206 1 . ILE 146 146 53206 1 . PRO 147 147 53206 1 . GLY 148 148 53206 1 . ASP 149 149 53206 1 . PRO 150 150 53206 1 . ARG 151 151 53206 1 . ASP 152 152 53206 1 . THR 153 153 53206 1 . THR 154 154 53206 1 . THR 155 155 53206 1 . PRO 156 156 53206 1 . LEU 157 157 53206 1 . ALA 158 158 53206 1 . MET 159 159 53206 1 . ALA 160 160 53206 1 . GLN 161 161 53206 1 . THR 162 162 53206 1 . LEU 163 163 53206 1 . LYS 164 164 53206 1 . ASN 165 165 53206 1 . LEU 166 166 53206 1 . THR 167 167 53206 1 . LEU 168 168 53206 1 . GLY 169 169 53206 1 . LYS 170 170 53206 1 . ALA 171 171 53206 1 . LEU 172 172 53206 1 . ALA 173 173 53206 1 . GLU 174 174 53206 1 . THR 175 175 53206 1 . GLN 176 176 53206 1 . ARG 177 177 53206 1 . ALA 178 178 53206 1 . GLN 179 179 53206 1 . LEU 180 180 53206 1 . VAL 181 181 53206 1 . THR 182 182 53206 1 . TRP 183 183 53206 1 . LEU 184 184 53206 1 . LYS 185 185 53206 1 . GLY 186 186 53206 1 . ASN 187 187 53206 1 . THR 188 188 53206 1 . THR 189 189 53206 1 . GLY 190 190 53206 1 . SER 191 191 53206 1 . ALA 192 192 53206 1 . SER 193 193 53206 1 . ILE 194 194 53206 1 . ARG 195 195 53206 1 . ALA 196 196 53206 1 . GLY 197 197 53206 1 . LEU 198 198 53206 1 . PRO 199 199 53206 1 . LYS 200 200 53206 1 . SER 201 201 53206 1 . TRP 202 202 53206 1 . VAL 203 203 53206 1 . VAL 204 204 53206 1 . GLY 205 205 53206 1 . ASP 206 206 53206 1 . LYS 207 207 53206 1 . THR 208 208 53206 1 . GLY 209 209 53206 1 . SER 210 210 53206 1 . GLY 211 211 53206 1 . ASP 212 212 53206 1 . TYR 213 213 53206 1 . GLY 214 214 53206 1 . THR 215 215 53206 1 . THR 216 216 53206 1 . ASN 217 217 53206 1 . ASP 218 218 53206 1 . ILE 219 219 53206 1 . ALA 220 220 53206 1 . VAL 221 221 53206 1 . ILE 222 222 53206 1 . TRP 223 223 53206 1 . PRO 224 224 53206 1 . GLU 225 225 53206 1 . ASN 226 226 53206 1 . HIS 227 227 53206 1 . ALA 228 228 53206 1 . PRO 229 229 53206 1 . LEU 230 230 53206 1 . VAL 231 231 53206 1 . LEU 232 232 53206 1 . VAL 233 233 53206 1 . THR 234 234 53206 1 . TYR 235 235 53206 1 . PHE 236 236 53206 1 . THR 237 237 53206 1 . GLN 238 238 53206 1 . PRO 239 239 53206 1 . GLU 240 240 53206 1 . GLN 241 241 53206 1 . LYS 242 242 53206 1 . ALA 243 243 53206 1 . GLU 244 244 53206 1 . ASN 245 245 53206 1 . ARG 246 246 53206 1 . ASN 247 247 53206 1 . ASP 248 248 53206 1 . ILE 249 249 53206 1 . LEU 250 250 53206 1 . ALA 251 251 53206 1 . ALA 252 252 53206 1 . ALA 253 253 53206 1 . ALA 254 254 53206 1 . LYS 255 255 53206 1 . ILE 256 256 53206 1 . VAL 257 257 53206 1 . THR 258 258 53206 1 . HIS 259 259 53206 1 . GLY 260 260 53206 1 . PHE 261 261 53206 1 stop_ save_ save_entity_NXL _Entity.Sf_category entity _Entity.Sf_framecode entity_NXL _Entity.Entry_ID 53206 _Entity.ID 2 _Entity.BMRB_code NXL _Entity.Name entity_NXL _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 NXL _Entity.Nonpolymer_comp_label $chem_comp_NXL _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 267.260 _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 (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide BMRB 53206 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide BMRB 53206 2 NXL 'Three letter code' 53206 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 NXL $chem_comp_NXL 53206 2 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 53206 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53206 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 53206 _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 . . pJexpress401 . . . 53206 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NXL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NXL _Chem_comp.Entry_ID 53206 _Chem_comp.ID NXL _Chem_comp.Provenance PDB _Chem_comp.Name (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NXL _Chem_comp.PDB_code NXL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NXL _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'avibactam, bound form; NXL104, bound form' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H13 N3 O6 S' _Chem_comp.Formula_weight 267.260 _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 4DF6 _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 C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N SMILES 'OpenEye OEToolkits' 1.7.6 53206 NXL C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53206 NXL InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1 InChI InChI 1.03 53206 NXL NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O SMILES_CANONICAL CACTVS 3.385 53206 NXL NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O SMILES CACTVS 3.385 53206 NXL O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O SMILES ACDLabs 12.01 53206 NXL WJDGWXPPFHLLNL-RITPCOANSA-N InChIKey InChI 1.03 53206 NXL 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,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide 'SYSTEMATIC NAME' ACDLabs 12.01 53206 NXL '[[(3R,6S)-6-aminocarbonyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53206 NXL 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 OAC OAC OAC OAC . O . . N 0 . . . 1 N N . . . . -12.415 . -10.815 . -4.154 . -1.909 2.779 0.029 1 . 53206 NXL CAN CAN CAN CAN . C . . N 0 . . . 1 N N . . . . -13.376 . -11.074 . -4.890 . -2.602 1.789 -0.078 2 . 53206 NXL N N N N . N . . N 0 . . . 1 N N . . . . -14.543 . -11.584 . -4.518 . -2.042 0.606 -0.398 3 . 53206 NXL CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 N N . . . . -15.662 . -11.826 . -5.473 . -0.613 0.519 -0.729 4 . 53206 NXL CA CA CA CA . C . . S 0 . . . 1 N N . . . . -14.755 . -11.832 . -3.094 . -2.847 -0.623 -0.418 5 . 53206 NXL C C C C . C . . N 0 . . . 1 N N . . . . -14.937 . -13.216 . -2.914 . -4.227 -0.331 0.111 6 . 53206 NXL O O O O . O . . N 0 . . . 1 N N . . . . -14.869 . -14.002 . -3.889 . -4.364 0.334 1.116 7 . 53206 NXL NAA NAA NAA NAA . N . . N 0 . . . 1 N N . . . . -15.088 . -13.596 . -1.634 . -5.311 -0.808 -0.533 8 . 53206 NXL CB CB CB CB . C . . N 0 . . . 1 N N . . . . -15.886 . -10.927 . -2.582 . -2.168 -1.671 0.469 9 . 53206 NXL CAH CAH CAH CAH . C . . N 0 . . . 1 N N . . . . -17.112 . -10.975 . -3.530 . -0.721 -1.862 0.011 10 . 53206 NXL CAO CAO CAO CAO . C . . R 0 . . . 1 N N . . . . -16.781 . -10.902 . -5.065 . 0.036 -0.545 0.163 11 . 53206 NXL NAK NAK NAK NAK . N . . N 0 . . . 1 N N . . . . -16.576 . -9.494 . -5.481 . 1.435 -0.737 -0.242 12 . 53206 NXL OAL OAL OAL OAL . O . . N 0 . . . 1 N N . . . . -15.006 . -8.589 . -5.173 . 2.322 0.166 0.492 13 . 53206 NXL SAR SAR SAR SAR . S . . N 0 . . . 1 N N . . . . -15.008 . -7.360 . -4.260 . 3.792 0.024 0.125 14 . 53206 NXL OAD OAD OAD OAD . O . . N 0 . . . 1 N N . . . . -15.472 . -7.872 . -2.896 . 3.982 0.682 -1.235 15 . 53206 NXL OAE OAE OAE OAE . O . . N 0 . . . 1 N N . . . . -13.671 . -6.737 . -4.014 . 4.516 0.814 1.058 16 . 53206 NXL OAG OAG OAG OAG . O . . N 0 . . . 1 N N . . . . -15.988 . -6.300 . -4.752 . 4.025 -1.365 -0.065 17 . 53206 NXL H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -13.252 . -10.863 . -5.942 . -3.667 1.855 0.087 18 . 53206 NXL H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -15.993 . -12.873 . -5.413 . -0.496 0.239 -1.776 19 . 53206 NXL H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -15.340 . -11.602 . -6.501 . -0.137 1.484 -0.551 20 . 53206 NXL H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -13.841 . -11.530 . -2.562 . -2.919 -0.997 -1.439 21 . 53206 NXL H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -15.154 . -14.567 . -1.405 . -5.202 -1.339 -1.337 22 . 53206 NXL H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -15.134 . -12.908 . -0.910 . -6.200 -0.620 -0.193 23 . 53206 NXL H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -15.519 . -9.892 . -2.522 . -2.181 -1.334 1.506 24 . 53206 NXL H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -16.192 . -11.266 . -1.581 . -2.704 -2.618 0.388 25 . 53206 NXL H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -17.765 . -10.125 . -3.283 . -0.243 -2.625 0.625 26 . 53206 NXL H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -17.649 . -11.917 . -3.343 . -0.708 -2.175 -1.033 27 . 53206 NXL H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -17.684 . -11.258 . -5.583 . -0.002 -0.220 1.203 28 . 53206 NXL H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -16.718 . -9.474 . -6.471 . 1.717 -1.698 -0.121 29 . 53206 NXL H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . -14.813 . -7.673 . -2.242 . 4.891 0.647 -1.565 30 . 53206 NXL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING NAK CAO N N 1 . 53206 NXL 2 . SING CAJ CAO N N 2 . 53206 NXL 3 . SING CAJ N N N 3 . 53206 NXL 4 . SING OAL SAR N N 4 . 53206 NXL 5 . SING CAO CAH N N 5 . 53206 NXL 6 . SING CAN N N N 6 . 53206 NXL 7 . DOUB CAN OAC N N 7 . 53206 NXL 8 . DOUB OAG SAR N N 8 . 53206 NXL 9 . SING N CA N N 9 . 53206 NXL 10 . DOUB SAR OAE N N 10 . 53206 NXL 11 . SING SAR OAD N N 11 . 53206 NXL 12 . DOUB O C N N 12 . 53206 NXL 13 . SING CAH CB N N 13 . 53206 NXL 14 . SING CA C N N 14 . 53206 NXL 15 . SING CA CB N N 15 . 53206 NXL 16 . SING C NAA N N 16 . 53206 NXL 17 . SING NAK OAL N N 17 . 53206 NXL 18 . SING CAN H1 N N 18 . 53206 NXL 19 . SING CAJ H2 N N 19 . 53206 NXL 20 . SING CAJ H3 N N 20 . 53206 NXL 21 . SING CA H4 N N 21 . 53206 NXL 22 . SING NAA H5 N N 22 . 53206 NXL 23 . SING NAA H6 N N 23 . 53206 NXL 24 . SING CB H7 N N 24 . 53206 NXL 25 . SING CB H8 N N 25 . 53206 NXL 26 . SING CAH H9 N N 26 . 53206 NXL 27 . SING CAH H10 N N 27 . 53206 NXL 28 . SING CAO H11 N N 28 . 53206 NXL 29 . SING NAK H12 N N 29 . 53206 NXL 30 . SING OAD H13 N N 30 . 53206 NXL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53206 _Sample.ID 1 _Sample.Name 'U-13C,15N Toho-1 Beta-lactamase with Avibactam' _Sample.Type microcrystalline _Sample.Sub_type . _Sample.Details 'Toho-1 was expressed, purified, and crystallized, with avibactam allowed to soak' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '15%PEG-8K, 7mM Spermine, 20mM MES at pH 6.5' _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 'Toho-1 Beta-lactamase' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 . . mg/mL . . . . 53206 1 2 PEG-8K 'natural abundance' . . . . . . 15 . . % . . . . 53206 1 3 Spermine 'natural abundance' . . . . . . 7 . . mM . . . . 53206 1 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 53206 1 5 'Sodium Hydroxide' 'natural abundance' . . . . . . 0.01 . . M . . . . 53206 1 6 Avibactam 'natural abundance' . . 2 $entity_NXL . . 7 . . mM . . . . 53206 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 53206 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample Conditions in Rotor' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 53206 1 temperature 263 . K 53206 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53206 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53206 1 'peak picking' . 53206 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53206 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53206 2 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 53206 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker NEO 1.1 GHz Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model NEO _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1100 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53206 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance II 900 MHz Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53206 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Varian VNMRS 600 MHz Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53206 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker AVNeo 600 MHz MAS-Cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AvNeo 600' _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 53206 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-detected NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 2 '2D 13C-detected NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 3 '3D 13C-detected NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 4 '3D 13C-detected NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 5 '2D 13C-detected CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 6 '3D 13C-detected CC DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '25kHz spinning' 53206 1 7 '3D 13C-detected CC CORD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '25 kHz spinning' 53206 1 8 '3D NCAcxNZ' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . '13.5 kHz spinning' 53206 1 9 '3D NCACX 200ms CC DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . '13.5 kHz spinning' 53206 1 10 '3D NCOCX 200ms CC DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . '13.5 kHz spinning' 53206 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53206 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference Set' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methyl carbons' . . . . ppm 40.48 external direct 1 . . . . . 53206 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 39.28 external direct 1 . . . . . 53206 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53206 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Toho-1 : Avibactam Backbone and Sidechain 13C 15N Chemical Shift Assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-detected NCA' . . . 53206 1 2 '2D 13C-detected NCO' . . . 53206 1 3 '3D 13C-detected NCACX' . . . 53206 1 4 '3D 13C-detected NCOCX' . . . 53206 1 5 '2D 13C-detected CANCO' . . . 53206 1 6 '3D 13C-detected CC DARR' . . . 53206 1 8 '3D NCAcxNZ' . . . 53206 1 9 '3D NCACX 200ms CC DARR' . . . 53206 1 10 '3D NCOCX 200ms CC DARR' . . . 53206 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53206 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASN C C 13 173.8521785 . . . . . . . . 27 N C . 53206 1 2 . 1 . 1 1 1 ASN CA C 13 51.77506666 . . . . . . . . 27 N CA . 53206 1 3 . 1 . 1 1 1 ASN N N 15 40.22577647 . . . . . . . . 27 N N . 53206 1 4 . 1 . 1 2 2 SER C C 13 175.6837211 . . . . . . . . 28 S C . 53206 1 5 . 1 . 1 2 2 SER CA C 13 58.72976962 . . . . . . . . 28 S CA . 53206 1 6 . 1 . 1 2 2 SER CB C 13 64.17252125 . . . . . . . . 28 S CB . 53206 1 7 . 1 . 1 2 2 SER N N 15 118.3041005 . . . . . . . . 28 S N . 53206 1 8 . 1 . 1 3 3 VAL C C 13 178.1105784 . . . . . . . . 29 V C . 53206 1 9 . 1 . 1 3 3 VAL CA C 13 66.60179739 . . . . . . . . 29 V CA . 53206 1 10 . 1 . 1 3 3 VAL CB C 13 30.80324311 . . . . . . . . 29 V CB . 53206 1 11 . 1 . 1 3 3 VAL CG1 C 13 22.31367147 . . . . . . . . 29 V CG1 . 53206 1 12 . 1 . 1 3 3 VAL CG2 C 13 22.32475737 . . . . . . . . 29 V CG2 . 53206 1 13 . 1 . 1 3 3 VAL N N 15 122.8686147 . . . . . . . . 29 V N . 53206 1 14 . 1 . 1 4 4 GLN C C 13 178.5254249 . . . . . . . . 30 Q C . 53206 1 15 . 1 . 1 4 4 GLN CA C 13 60.01287192 . . . . . . . . 30 Q CA . 53206 1 16 . 1 . 1 4 4 GLN CB C 13 27.68400341 . . . . . . . . 30 Q CB . 53206 1 17 . 1 . 1 4 4 GLN CG C 13 33.73183662 . . . . . . . . 30 Q CG . 53206 1 18 . 1 . 1 4 4 GLN CD C 13 179.7059052 . . . . . . . . 30 Q CD . 53206 1 19 . 1 . 1 4 4 GLN N N 15 118.9715007 . . . . . . . . 30 Q N . 53206 1 20 . 1 . 1 4 4 GLN NE2 N 15 111.9145741 . . . . . . . . 30 Q NE2 . 53206 1 21 . 1 . 1 5 5 GLN C C 13 180.0382168 . . . . . . . . 31 Q C . 53206 1 22 . 1 . 1 5 5 GLN CA C 13 59.17137079 . . . . . . . . 31 Q CA . 53206 1 23 . 1 . 1 5 5 GLN CB C 13 28.54431944 . . . . . . . . 31 Q CB . 53206 1 24 . 1 . 1 5 5 GLN CG C 13 34.83085841 . . . . . . . . 31 Q CG . 53206 1 25 . 1 . 1 5 5 GLN CD C 13 180.3994192 . . . . . . . . 31 Q CD . 53206 1 26 . 1 . 1 5 5 GLN N N 15 118.1483508 . . . . . . . . 31 Q N . 53206 1 27 . 1 . 1 5 5 GLN NE2 N 15 112.8533405 . . . . . . . . 31 Q NE2 . 53206 1 28 . 1 . 1 6 6 GLN C C 13 179.9233534 . . . . . . . . 32 Q C . 53206 1 29 . 1 . 1 6 6 GLN CA C 13 59.13332051 . . . . . . . . 32 Q CA . 53206 1 30 . 1 . 1 6 6 GLN CB C 13 30.23680283 . . . . . . . . 32 Q CB . 53206 1 31 . 1 . 1 6 6 GLN CG C 13 34.97510236 . . . . . . . . 32 Q CG . 53206 1 32 . 1 . 1 6 6 GLN CD C 13 179.953024 . . . . . . . . 32 Q CD . 53206 1 33 . 1 . 1 6 6 GLN N N 15 120.2414739 . . . . . . . . 32 Q N . 53206 1 34 . 1 . 1 6 6 GLN NE2 N 15 111.4705151 . . . . . . . . 32 Q NE2 . 53206 1 35 . 1 . 1 7 7 LEU C C 13 177.4548254 . . . . . . . . 33 L C . 53206 1 36 . 1 . 1 7 7 LEU CA C 13 57.61173276 . . . . . . . . 33 L CA . 53206 1 37 . 1 . 1 7 7 LEU CB C 13 41.0601789 . . . . . . . . 33 L CB . 53206 1 38 . 1 . 1 7 7 LEU CG C 13 26.06780994 . . . . . . . . 33 L CG . 53206 1 39 . 1 . 1 7 7 LEU CD1 C 13 22.19517592 . . . . . . . . 33 L CD1 . 53206 1 40 . 1 . 1 7 7 LEU N N 15 122.3576521 . . . . . . . . 33 L N . 53206 1 41 . 1 . 1 8 8 GLU C C 13 179.6468121 . . . . . . . . 34 E C . 53206 1 42 . 1 . 1 8 8 GLU CA C 13 59.10019076 . . . . . . . . 34 E CA . 53206 1 43 . 1 . 1 8 8 GLU CB C 13 29.88342726 . . . . . . . . 34 E CB . 53206 1 44 . 1 . 1 8 8 GLU CG C 13 36.59757664 . . . . . . . . 34 E CG . 53206 1 45 . 1 . 1 8 8 GLU CD C 13 183.7973825 . . . . . . . . 34 E CD . 53206 1 46 . 1 . 1 8 8 GLU N N 15 121.092037 . . . . . . . . 34 E N . 53206 1 47 . 1 . 1 9 9 ALA C C 13 180.788186 . . . . . . . . 35 A C . 53206 1 48 . 1 . 1 9 9 ALA CA C 13 54.82981973 . . . . . . . . 35 A CA . 53206 1 49 . 1 . 1 9 9 ALA CB C 13 18.30790156 . . . . . . . . 35 A CB . 53206 1 50 . 1 . 1 9 9 ALA N N 15 121.6958306 . . . . . . . . 35 A N . 53206 1 51 . 1 . 1 10 10 LEU C C 13 179.5033326 . . . . . . . . 36 L C . 53206 1 52 . 1 . 1 10 10 LEU CA C 13 57.22418678 . . . . . . . . 36 L CA . 53206 1 53 . 1 . 1 10 10 LEU CB C 13 41.84880542 . . . . . . . . 36 L CB . 53206 1 54 . 1 . 1 10 10 LEU CG C 13 27.02408121 . . . . . . . . 36 L CG . 53206 1 55 . 1 . 1 10 10 LEU CD1 C 13 23.08174626 . . . . . . . . 36 L CD1 . 53206 1 56 . 1 . 1 10 10 LEU CD2 C 13 22.28460084 . . . . . . . . 36 L CD2 . 53206 1 57 . 1 . 1 10 10 LEU N N 15 122.0377278 . . . . . . . . 36 L N . 53206 1 58 . 1 . 1 11 11 GLU C C 13 180.7640559 . . . . . . . . 37 E C . 53206 1 59 . 1 . 1 11 11 GLU CA C 13 59.91087337 . . . . . . . . 37 E CA . 53206 1 60 . 1 . 1 11 11 GLU CB C 13 30.01438752 . . . . . . . . 37 E CB . 53206 1 61 . 1 . 1 11 11 GLU CG C 13 38.28505589 . . . . . . . . 37 E CG . 53206 1 62 . 1 . 1 11 11 GLU CD C 13 184.8807592 . . . . . . . . 37 E CD . 53206 1 63 . 1 . 1 11 11 GLU N N 15 119.9932053 . . . . . . . . 37 E N . 53206 1 64 . 1 . 1 12 12 LYS C C 13 179.3584537 . . . . . . . . 38 K C . 53206 1 65 . 1 . 1 12 12 LYS CA C 13 60.25648785 . . . . . . . . 38 K CA . 53206 1 66 . 1 . 1 12 12 LYS CB C 13 32.68450305 . . . . . . . . 38 K CB . 53206 1 67 . 1 . 1 12 12 LYS CG C 13 25.38557193 . . . . . . . . 38 K CG . 53206 1 68 . 1 . 1 12 12 LYS CD C 13 29.60947434 . . . . . . . . 38 K CD . 53206 1 69 . 1 . 1 12 12 LYS CE C 13 42.11621378 . . . . . . . . 38 K CE . 53206 1 70 . 1 . 1 12 12 LYS N N 15 122.472872 . . . . . . . . 38 K N . 53206 1 71 . 1 . 1 12 12 LYS NZ N 15 32.58849468 . . . . . . . . 38 K NZ . 53206 1 72 . 1 . 1 13 13 SER C C 13 175.6230234 . . . . . . . . 39 S C . 53206 1 73 . 1 . 1 13 13 SER CA C 13 60.12208462 . . . . . . . . 39 S CA . 53206 1 74 . 1 . 1 13 13 SER CB C 13 63.70424849 . . . . . . . . 39 S CB . 53206 1 75 . 1 . 1 13 13 SER N N 15 113.6172114 . . . . . . . . 39 S N . 53206 1 76 . 1 . 1 14 14 SER C C 13 174.5674381 . . . . . . . . 40 S C . 53206 1 77 . 1 . 1 14 14 SER CA C 13 60.84831308 . . . . . . . . 40 S CA . 53206 1 78 . 1 . 1 14 14 SER CB C 13 65.34831734 . . . . . . . . 40 S CB . 53206 1 79 . 1 . 1 14 14 SER N N 15 117.1666572 . . . . . . . . 40 S N . 53206 1 80 . 1 . 1 15 15 GLY C C 13 174.9088342 . . . . . . . . 41 G C . 53206 1 81 . 1 . 1 15 15 GLY CA C 13 46.23983478 . . . . . . . . 41 G CA . 53206 1 82 . 1 . 1 15 15 GLY N N 15 107.9918651 . . . . . . . . 41 G N . 53206 1 83 . 1 . 1 16 16 GLY C C 13 169.7575956 . . . . . . . . 42 G C . 53206 1 84 . 1 . 1 16 16 GLY CA C 13 44.84115907 . . . . . . . . 42 G CA . 53206 1 85 . 1 . 1 16 16 GLY N N 15 108.7331851 . . . . . . . . 42 G N . 53206 1 86 . 1 . 1 17 17 ARG C C 13 172.6026462 . . . . . . . . 43 R C . 53206 1 87 . 1 . 1 17 17 ARG CA C 13 54.71664095 . . . . . . . . 43 R CA . 53206 1 88 . 1 . 1 17 17 ARG CB C 13 33.37391801 . . . . . . . . 43 R CB . 53206 1 89 . 1 . 1 17 17 ARG CG C 13 29.02036812 . . . . . . . . 43 R CG . 53206 1 90 . 1 . 1 17 17 ARG CD C 13 42.27539422 . . . . . . . . 43 R CD . 53206 1 91 . 1 . 1 17 17 ARG CZ C 13 158.3776926 . . . . . . . . 43 R CZ . 53206 1 92 . 1 . 1 17 17 ARG N N 15 121.4513787 . . . . . . . . 43 R N . 53206 1 93 . 1 . 1 17 17 ARG NE N 15 81.33214872 . . . . . . . . 43 R NE . 53206 1 94 . 1 . 1 18 18 LEU C C 13 172.8618064 . . . . . . . . 44 L C . 53206 1 95 . 1 . 1 18 18 LEU CA C 13 53.4480956 . . . . . . . . 44 L CA . 53206 1 96 . 1 . 1 18 18 LEU CB C 13 47.72947839 . . . . . . . . 44 L CB . 53206 1 97 . 1 . 1 18 18 LEU CG C 13 26.97786259 . . . . . . . . 44 L CG . 53206 1 98 . 1 . 1 18 18 LEU CD1 C 13 21.98842643 . . . . . . . . 44 L CD1 . 53206 1 99 . 1 . 1 18 18 LEU CD2 C 13 27.77383578 . . . . . . . . 44 L CD2 . 53206 1 100 . 1 . 1 18 18 LEU N N 15 131.5734628 . . . . . . . . 44 L N . 53206 1 101 . 1 . 1 19 19 GLY C C 13 172.494409 . . . . . . . . 45 G C . 53206 1 102 . 1 . 1 19 19 GLY CA C 13 44.70133146 . . . . . . . . 45 G CA . 53206 1 103 . 1 . 1 19 19 GLY N N 15 111.6482956 . . . . . . . . 45 G N . 53206 1 104 . 1 . 1 20 20 VAL C C 13 174.8696124 . . . . . . . . 46 V C . 53206 1 105 . 1 . 1 20 20 VAL CA C 13 59.77228019 . . . . . . . . 46 V CA . 53206 1 106 . 1 . 1 20 20 VAL CB C 13 37.12650566 . . . . . . . . 46 V CB . 53206 1 107 . 1 . 1 20 20 VAL CG1 C 13 21.41808784 . . . . . . . . 46 V CG1 . 53206 1 108 . 1 . 1 20 20 VAL N N 15 123.5653325 . . . . . . . . 46 V N . 53206 1 109 . 1 . 1 21 21 ALA C C 13 173.8281301 . . . . . . . . 47 A C . 53206 1 110 . 1 . 1 21 21 ALA CA C 13 51.95851152 . . . . . . . . 47 A CA . 53206 1 111 . 1 . 1 21 21 ALA CB C 13 21.37093506 . . . . . . . . 47 A CB . 53206 1 112 . 1 . 1 21 21 ALA N N 15 124.9872633 . . . . . . . . 47 A N . 53206 1 113 . 1 . 1 22 22 LEU C C 13 175.8305661 . . . . . . . . 48 L C . 53206 1 114 . 1 . 1 22 22 LEU CA C 13 52.47605829 . . . . . . . . 48 L CA . 53206 1 115 . 1 . 1 22 22 LEU CB C 13 44.97957927 . . . . . . . . 48 L CB . 53206 1 116 . 1 . 1 22 22 LEU CG C 13 27.46701873 . . . . . . . . 48 L CG . 53206 1 117 . 1 . 1 22 22 LEU CD1 C 13 26.38852489 . . . . . . . . 48 L CD1 . 53206 1 118 . 1 . 1 22 22 LEU CD2 C 13 25.77657895 . . . . . . . . 48 L CD2 . 53206 1 119 . 1 . 1 22 22 LEU N N 15 125.9925594 . . . . . . . . 48 L N . 53206 1 120 . 1 . 1 23 23 ILE C C 13 174.9952859 . . . . . . . . 49 I C . 53206 1 121 . 1 . 1 23 23 ILE CA C 13 60.32890602 . . . . . . . . 49 I CA . 53206 1 122 . 1 . 1 23 23 ILE CB C 13 41.75657505 . . . . . . . . 49 I CB . 53206 1 123 . 1 . 1 23 23 ILE CG1 C 13 26.59705277 . . . . . . . . 49 I CG1 . 53206 1 124 . 1 . 1 23 23 ILE CG2 C 13 16.73714037 . . . . . . . . 49 I CG2 . 53206 1 125 . 1 . 1 23 23 ILE CD1 C 13 13.48196639 . . . . . . . . 49 I CD1 . 53206 1 126 . 1 . 1 23 23 ILE N N 15 123.6908069 . . . . . . . . 49 I N . 53206 1 127 . 1 . 1 24 24 ASN C C 13 176.9844887 . . . . . . . . 50 N C . 53206 1 128 . 1 . 1 24 24 ASN CA C 13 51.20571404 . . . . . . . . 50 N CA . 53206 1 129 . 1 . 1 24 24 ASN CB C 13 37.85984885 . . . . . . . . 50 N CB . 53206 1 130 . 1 . 1 24 24 ASN CG C 13 176.9265746 . . . . . . . . 50 N CG . 53206 1 131 . 1 . 1 24 24 ASN N N 15 125.7991236 . . . . . . . . 50 N N . 53206 1 132 . 1 . 1 24 24 ASN ND2 N 15 111.1612037 . . . . . . . . 50 N ND2 . 53206 1 133 . 1 . 1 25 25 THR C C 13 174.5059807 . . . . . . . . 51 T C . 53206 1 134 . 1 . 1 25 25 THR CA C 13 64.17492703 . . . . . . . . 51 T CA . 53206 1 135 . 1 . 1 25 25 THR CB C 13 68.41708429 . . . . . . . . 51 T CB . 53206 1 136 . 1 . 1 25 25 THR CG2 C 13 20.56011907 . . . . . . . . 51 T CG . 53206 1 137 . 1 . 1 25 25 THR N N 15 113.1038959 . . . . . . . . 51 T N . 53206 1 138 . 1 . 1 26 26 ALA C C 13 178.433863 . . . . . . . . 52 A C . 53206 1 139 . 1 . 1 26 26 ALA CA C 13 54.67157687 . . . . . . . . 52 A CA . 53206 1 140 . 1 . 1 26 26 ALA CB C 13 18.46825418 . . . . . . . . 52 A CB . 53206 1 141 . 1 . 1 26 26 ALA N N 15 121.7083905 . . . . . . . . 52 A N . 53206 1 142 . 1 . 1 27 27 ASP C C 13 176.2304159 . . . . . . . . 53 D C . 53206 1 143 . 1 . 1 27 27 ASP CA C 13 52.47740673 . . . . . . . . 53 D CA . 53206 1 144 . 1 . 1 27 27 ASP CB C 13 40.7789229 . . . . . . . . 53 D CB . 53206 1 145 . 1 . 1 27 27 ASP CG C 13 180.8882762 . . . . . . . . 53 D CG . 53206 1 146 . 1 . 1 27 27 ASP N N 15 111.2859076 . . . . . . . . 53 D N . 53206 1 147 . 1 . 1 28 28 ASN C C 13 174.0111288 . . . . . . . . 54 N C . 53206 1 148 . 1 . 1 28 28 ASN CA C 13 55.20058447 . . . . . . . . 54 N CA . 53206 1 149 . 1 . 1 28 28 ASN CB C 13 37.46268117 . . . . . . . . 54 N CB . 53206 1 150 . 1 . 1 28 28 ASN CG C 13 178.3617277 . . . . . . . . 54 N CG . 53206 1 151 . 1 . 1 28 28 ASN N N 15 115.6499465 . . . . . . . . 54 N N . 53206 1 152 . 1 . 1 28 28 ASN ND2 N 15 113.3933014 . . . . . . . . 54 N ND2 . 53206 1 153 . 1 . 1 29 29 SER C C 13 173.3468151 . . . . . . . . 55 S C . 53206 1 154 . 1 . 1 29 29 SER CA C 13 59.08061961 . . . . . . . . 55 S CA . 53206 1 155 . 1 . 1 29 29 SER CB C 13 64.15247367 . . . . . . . . 55 S CB . 53206 1 156 . 1 . 1 29 29 SER N N 15 113.8041572 . . . . . . . . 55 S N . 53206 1 157 . 1 . 1 30 30 GLN C C 13 177.0119348 . . . . . . . . 56 Q C . 53206 1 158 . 1 . 1 30 30 GLN CA C 13 53.32479728 . . . . . . . . 56 Q CA . 53206 1 159 . 1 . 1 30 30 GLN CB C 13 32.54999987 . . . . . . . . 56 Q CB . 53206 1 160 . 1 . 1 30 30 GLN CG C 13 33.21909475 . . . . . . . . 56 Q CG . 53206 1 161 . 1 . 1 30 30 GLN CD C 13 178.8301414 . . . . . . . . 56 Q CD . 53206 1 162 . 1 . 1 30 30 GLN N N 15 116.1151392 . . . . . . . . 56 Q N . 53206 1 163 . 1 . 1 30 30 GLN NE2 N 15 107.0021758 . . . . . . . . 56 Q NE2 . 53206 1 164 . 1 . 1 31 31 ILE C C 13 173.9675962 . . . . . . . . 57 I C . 53206 1 165 . 1 . 1 31 31 ILE CA C 13 61.90714841 . . . . . . . . 57 I CA . 53206 1 166 . 1 . 1 31 31 ILE CB C 13 40.28392889 . . . . . . . . 57 I CB . 53206 1 167 . 1 . 1 31 31 ILE CG1 C 13 27.05240343 . . . . . . . . 57 I CG1 . 53206 1 168 . 1 . 1 31 31 ILE CG2 C 13 17.17791831 . . . . . . . . 57 I CG2 . 53206 1 169 . 1 . 1 31 31 ILE CD1 C 13 13.85748835 . . . . . . . . 57 I CD1 . 53206 1 170 . 1 . 1 31 31 ILE N N 15 122.4870817 . . . . . . . . 57 I N . 53206 1 171 . 1 . 1 32 32 LEU C C 13 176.6953884 . . . . . . . . 59 L C . 53206 1 172 . 1 . 1 32 32 LEU CA C 13 53.21048539 . . . . . . . . 59 L CA . 53206 1 173 . 1 . 1 32 32 LEU CB C 13 44.39240497 . . . . . . . . 59 L CB . 53206 1 174 . 1 . 1 32 32 LEU CG C 13 26.60570198 . . . . . . . . 59 L CG . 53206 1 175 . 1 . 1 32 32 LEU CD1 C 13 25.19078553 . . . . . . . . 59 L CD1 . 53206 1 176 . 1 . 1 32 32 LEU CD2 C 13 22.82148428 . . . . . . . . 59 L CD2 . 53206 1 177 . 1 . 1 32 32 LEU N N 15 126.126794 . . . . . . . . 59 L N . 53206 1 178 . 1 . 1 33 33 TYR C C 13 173.5772007 . . . . . . . . 60 Y C . 53206 1 179 . 1 . 1 33 33 TYR CA C 13 59.84653524 . . . . . . . . 60 Y CA . 53206 1 180 . 1 . 1 33 33 TYR CB C 13 42.79115595 . . . . . . . . 60 Y CB . 53206 1 181 . 1 . 1 33 33 TYR CG C 13 128.784058 . . . . . . . . 60 Y CG . 53206 1 182 . 1 . 1 33 33 TYR CD1 C 13 132.6321861 . . . . . . . . 60 Y CD1 . 53206 1 183 . 1 . 1 33 33 TYR CD2 C 13 133.8627558 . . . . . . . . 60 Y CD2 . 53206 1 184 . 1 . 1 33 33 TYR CE1 C 13 118.1672787 . . . . . . . . 60 Y CE1 . 53206 1 185 . 1 . 1 33 33 TYR CE2 C 13 118.2088552 . . . . . . . . 60 Y CE2 . 53206 1 186 . 1 . 1 33 33 TYR CZ C 13 157.3072101 . . . . . . . . 60 Y CZ . 53206 1 187 . 1 . 1 33 33 TYR N N 15 123.5030029 . . . . . . . . 60 Y N . 53206 1 188 . 1 . 1 34 34 ARG C C 13 176.9628449 . . . . . . . . 61 R C . 53206 1 189 . 1 . 1 34 34 ARG CA C 13 58.28267182 . . . . . . . . 61 R CA . 53206 1 190 . 1 . 1 34 34 ARG CB C 13 26.95584294 . . . . . . . . 61 R CB . 53206 1 191 . 1 . 1 34 34 ARG CG C 13 31.90323326 . . . . . . . . 61 R CG . 53206 1 192 . 1 . 1 34 34 ARG CD C 13 41.78412163 . . . . . . . . 61 R CD . 53206 1 193 . 1 . 1 34 34 ARG CZ C 13 159.7260454 . . . . . . . . 61 R CZ . 53206 1 194 . 1 . 1 34 34 ARG N N 15 124.6337087 . . . . . . . . 61 R N . 53206 1 195 . 1 . 1 34 34 ARG NE N 15 89.22396226 . . . . . . . . 61 R NE . 53206 1 196 . 1 . 1 34 34 ARG NH1 N 15 71.03016571 . . . . . . . . 61 R NH1 . 53206 1 197 . 1 . 1 35 35 ALA C C 13 176.6528698 . . . . . . . . 62 A C . 53206 1 198 . 1 . 1 35 35 ALA CA C 13 54.45407323 . . . . . . . . 62 A CA . 53206 1 199 . 1 . 1 35 35 ALA CB C 13 21.41432085 . . . . . . . . 62 A CB . 53206 1 200 . 1 . 1 35 35 ALA N N 15 115.0524178 . . . . . . . . 62 A N . 53206 1 201 . 1 . 1 36 36 ASP C C 13 175.5502739 . . . . . . . . 63 D C . 53206 1 202 . 1 . 1 36 36 ASP CA C 13 52.7634216 . . . . . . . . 63 D CA . 53206 1 203 . 1 . 1 36 36 ASP CB C 13 41.39268132 . . . . . . . . 63 D CB . 53206 1 204 . 1 . 1 36 36 ASP CG C 13 180.9875228 . . . . . . . . 63 D CG . 53206 1 205 . 1 . 1 36 36 ASP N N 15 113.5360614 . . . . . . . . 63 D N . 53206 1 206 . 1 . 1 37 37 GLU C C 13 175.058342 . . . . . . . . 64 E C . 53206 1 207 . 1 . 1 37 37 GLU CA C 13 55.21310613 . . . . . . . . 64 E CA . 53206 1 208 . 1 . 1 37 37 GLU CB C 13 30.97308766 . . . . . . . . 64 E CB . 53206 1 209 . 1 . 1 37 37 GLU CG C 13 36.09599944 . . . . . . . . 64 E CG . 53206 1 210 . 1 . 1 37 37 GLU CD C 13 182.6890439 . . . . . . . . 64 E CD . 53206 1 211 . 1 . 1 37 37 GLU N N 15 120.5620364 . . . . . . . . 64 E N . 53206 1 212 . 1 . 1 38 38 ARG C C 13 178.0061547 . . . . . . . . 65 R C . 53206 1 213 . 1 . 1 38 38 ARG CA C 13 56.43431515 . . . . . . . . 65 R CA . 53206 1 214 . 1 . 1 38 38 ARG CB C 13 31.7753191 . . . . . . . . 65 R CB . 53206 1 215 . 1 . 1 38 38 ARG CG C 13 29.47980019 . . . . . . . . 65 R CG . 53206 1 216 . 1 . 1 38 38 ARG CD C 13 42.40638481 . . . . . . . . 65 R CD . 53206 1 217 . 1 . 1 38 38 ARG CZ C 13 159.4785105 . . . . . . . . 65 R CZ . 53206 1 218 . 1 . 1 38 38 ARG N N 15 117.1892522 . . . . . . . . 65 R N . 53206 1 219 . 1 . 1 38 38 ARG NE N 15 85.71773991 . . . . . . . . 65 R NE . 53206 1 220 . 1 . 1 39 39 PHE C C 13 174.4579054 . . . . . . . . 66 F C . 53206 1 221 . 1 . 1 39 39 PHE CA C 13 56.5698811 . . . . . . . . 66 F CA . 53206 1 222 . 1 . 1 39 39 PHE CB C 13 43.2487203 . . . . . . . . 66 F CB . 53206 1 223 . 1 . 1 39 39 PHE CG C 13 139.7563124 . . . . . . . . 66 F CG . 53206 1 224 . 1 . 1 39 39 PHE CD1 C 13 132.6184483 . . . . . . . . 66 F CD1 . 53206 1 225 . 1 . 1 39 39 PHE CD2 C 13 132.0037236 . . . . . . . . 66 F CD2 . 53206 1 226 . 1 . 1 39 39 PHE CE1 C 13 131.0198083 . . . . . . . . 66 F CE1 . 53206 1 227 . 1 . 1 39 39 PHE CE2 C 13 131.0198083 . . . . . . . . 66 F CE2 . 53206 1 228 . 1 . 1 39 39 PHE N N 15 119.4987993 . . . . . . . . 66 F N . 53206 1 229 . 1 . 1 40 40 ALA C C 13 177.3466246 . . . . . . . . 67 A C . 53206 1 230 . 1 . 1 40 40 ALA CA C 13 52.22698214 . . . . . . . . 67 A CA . 53206 1 231 . 1 . 1 40 40 ALA CB C 13 18.38343437 . . . . . . . . 67 A CB . 53206 1 232 . 1 . 1 40 40 ALA N N 15 123.2449403 . . . . . . . . 67 A N . 53206 1 233 . 1 . 1 41 41 MET C C 13 180.1968565 . . . . . . . . 68 M C . 53206 1 234 . 1 . 1 41 41 MET CA C 13 58.74311584 . . . . . . . . 68 M CA . 53206 1 235 . 1 . 1 41 41 MET CB C 13 36.10015297 . . . . . . . . 68 M CB . 53206 1 236 . 1 . 1 41 41 MET CG C 13 33.08666392 . . . . . . . . 68 M CG . 53206 1 237 . 1 . 1 41 41 MET CE C 13 16.18212539 . . . . . . . . 68 M CE . 53206 1 238 . 1 . 1 41 41 MET N N 15 121.1763449 . . . . . . . . 68 M N . 53206 1 239 . 1 . 1 42 42 CYS C C 13 176.7190368 . . . . . . . . 69 C C . 53206 1 240 . 1 . 1 42 42 CYS CA C 13 60.74375878 . . . . . . . . 69 C CA . 53206 1 241 . 1 . 1 42 42 CYS CB C 13 26.18578317 . . . . . . . . 69 C CB . 53206 1 242 . 1 . 1 42 42 CYS N N 15 125.3779048 . . . . . . . . 69 C N . 53206 1 243 . 1 . 1 43 43 SER C C 13 174.325231 . . . . . . . . 70 S C . 53206 1 244 . 1 . 1 43 43 SER CA C 13 60.88757595 . . . . . . . . 70 S CA . 53206 1 245 . 1 . 1 43 43 SER CB C 13 67.62663134 . . . . . . . . 70 S CB . 53206 1 246 . 1 . 1 43 43 SER N N 15 121.8405898 . . . . . . . . 70 S N . 53206 1 247 . 1 . 1 44 44 THR C C 13 175.5220926 . . . . . . . . 71 T C . 53206 1 248 . 1 . 1 44 44 THR CA C 13 65.64434446 . . . . . . . . 71 T CA . 53206 1 249 . 1 . 1 44 44 THR CB C 13 69.52049328 . . . . . . . . 71 T CB . 53206 1 250 . 1 . 1 44 44 THR CG2 C 13 24.68800825 . . . . . . . . 71 T CG . 53206 1 251 . 1 . 1 44 44 THR N N 15 112.2509347 . . . . . . . . 71 T N . 53206 1 252 . 1 . 1 45 45 SER C C 13 176.1982267 . . . . . . . . 72 S C . 53206 1 253 . 1 . 1 45 45 SER CA C 13 61.54885678 . . . . . . . . 72 S CA . 53206 1 254 . 1 . 1 45 45 SER CB C 13 64.39902786 . . . . . . . . 72 S CB . 53206 1 255 . 1 . 1 45 45 SER N N 15 115.3439399 . . . . . . . . 72 S N . 53206 1 256 . 1 . 1 46 46 LYS C C 13 178.079248 . . . . . . . . 73 K C . 53206 1 257 . 1 . 1 46 46 LYS CA C 13 59.00709497 . . . . . . . . 73 K CA . 53206 1 258 . 1 . 1 46 46 LYS CB C 13 34.52775759 . . . . . . . . 73 K CB . 53206 1 259 . 1 . 1 46 46 LYS CG C 13 25.60494095 . . . . . . . . 73 K CG . 53206 1 260 . 1 . 1 46 46 LYS CD C 13 31.51343241 . . . . . . . . 73 K CD . 53206 1 261 . 1 . 1 46 46 LYS CE C 13 45.07622559 . . . . . . . . 73 K CE . 53206 1 262 . 1 . 1 46 46 LYS HZ1 H 1 7.499595879 . . . . . . . . 73 K HZ1 . 53206 1 263 . 1 . 1 46 46 LYS HZ2 H 1 7.499595879 . . . . . . . . 73 K HZ2 . 53206 1 264 . 1 . 1 46 46 LYS HZ3 H 1 7.499595879 . . . . . . . . 73 K HZ3 . 53206 1 265 . 1 . 1 46 46 LYS N N 15 120.4042685 . . . . . . . . 73 K N . 53206 1 266 . 1 . 1 46 46 LYS NZ N 15 37.57317038 . . . . . . . . 73 K NZ . 53206 1 267 . 1 . 1 47 47 VAL C C 13 176.0742292 . . . . . . . . 74 V C . 53206 1 268 . 1 . 1 47 47 VAL CA C 13 66.39614722 . . . . . . . . 74 V CA . 53206 1 269 . 1 . 1 47 47 VAL CB C 13 31.89340924 . . . . . . . . 74 V CB . 53206 1 270 . 1 . 1 47 47 VAL CG1 C 13 23.38460052 . . . . . . . . 74 V CG1 . 53206 1 271 . 1 . 1 47 47 VAL CG2 C 13 20.6541113 . . . . . . . . 74 V CG2 . 53206 1 272 . 1 . 1 47 47 VAL N N 15 113.6559228 . . . . . . . . 74 V N . 53206 1 273 . 1 . 1 48 48 MET C C 13 177.4085062 . . . . . . . . 75 M C . 53206 1 274 . 1 . 1 48 48 MET CA C 13 55.85144979 . . . . . . . . 75 M CA . 53206 1 275 . 1 . 1 48 48 MET CB C 13 31.87594138 . . . . . . . . 75 M CB . 53206 1 276 . 1 . 1 48 48 MET CG C 13 26.22718943 . . . . . . . . 75 M CG . 53206 1 277 . 1 . 1 48 48 MET CE C 13 16.76226099 . . . . . . . . 75 M CE . 53206 1 278 . 1 . 1 48 48 MET N N 15 117.7465406 . . . . . . . . 75 M N . 53206 1 279 . 1 . 1 49 49 ALA C C 13 177.4813398 . . . . . . . . 76 A C . 53206 1 280 . 1 . 1 49 49 ALA CA C 13 54.70141313 . . . . . . . . 76 A CA . 53206 1 281 . 1 . 1 49 49 ALA CB C 13 18.88088309 . . . . . . . . 76 A CB . 53206 1 282 . 1 . 1 49 49 ALA N N 15 117.5556102 . . . . . . . . 76 A N . 53206 1 283 . 1 . 1 50 50 ALA C C 13 179.1210633 . . . . . . . . 77 A C . 53206 1 284 . 1 . 1 50 50 ALA CA C 13 55.17675578 . . . . . . . . 77 A CA . 53206 1 285 . 1 . 1 50 50 ALA CB C 13 18.27878896 . . . . . . . . 77 A CB . 53206 1 286 . 1 . 1 50 50 ALA N N 15 116.9497502 . . . . . . . . 77 A N . 53206 1 287 . 1 . 1 51 51 ALA C C 13 177.0799752 . . . . . . . . 78 A C . 53206 1 288 . 1 . 1 51 51 ALA CA C 13 55.08450765 . . . . . . . . 78 A CA . 53206 1 289 . 1 . 1 51 51 ALA CB C 13 19.70162755 . . . . . . . . 78 A CB . 53206 1 290 . 1 . 1 51 51 ALA N N 15 117.5962088 . . . . . . . . 78 A N . 53206 1 291 . 1 . 1 52 52 ALA C C 13 180.4420807 . . . . . . . . 79 A C . 53206 1 292 . 1 . 1 52 52 ALA CA C 13 54.43098185 . . . . . . . . 79 A CA . 53206 1 293 . 1 . 1 52 52 ALA CB C 13 18.61894961 . . . . . . . . 79 A CB . 53206 1 294 . 1 . 1 52 52 ALA N N 15 121.0272764 . . . . . . . . 79 A N . 53206 1 295 . 1 . 1 53 53 VAL C C 13 178.0407184 . . . . . . . . 80 V C . 53206 1 296 . 1 . 1 53 53 VAL CA C 13 66.00073356 . . . . . . . . 80 V CA . 53206 1 297 . 1 . 1 53 53 VAL CB C 13 31.44807176 . . . . . . . . 80 V CB . 53206 1 298 . 1 . 1 53 53 VAL CG1 C 13 23.85679089 . . . . . . . . 80 V CG1 . 53206 1 299 . 1 . 1 53 53 VAL CG2 C 13 21.52494114 . . . . . . . . 80 V CG2 . 53206 1 300 . 1 . 1 53 53 VAL N N 15 118.3347717 . . . . . . . . 80 V N . 53206 1 301 . 1 . 1 54 54 LEU C C 13 181.0946222 . . . . . . . . 81 L C . 53206 1 302 . 1 . 1 54 54 LEU CA C 13 57.34653793 . . . . . . . . 81 L CA . 53206 1 303 . 1 . 1 54 54 LEU CB C 13 41.51567755 . . . . . . . . 81 L CB . 53206 1 304 . 1 . 1 54 54 LEU CG C 13 26.78589595 . . . . . . . . 81 L CG . 53206 1 305 . 1 . 1 54 54 LEU N N 15 119.6919716 . . . . . . . . 81 L N . 53206 1 306 . 1 . 1 55 55 LYS C C 13 180.1117474 . . . . . . . . 82 K C . 53206 1 307 . 1 . 1 55 55 LYS CA C 13 57.93220664 . . . . . . . . 82 K CA . 53206 1 308 . 1 . 1 55 55 LYS CB C 13 30.07721665 . . . . . . . . 82 K CB . 53206 1 309 . 1 . 1 55 55 LYS CG C 13 23.53122102 . . . . . . . . 82 K CG . 53206 1 310 . 1 . 1 55 55 LYS CD C 13 26.96982091 . . . . . . . . 82 K CD . 53206 1 311 . 1 . 1 55 55 LYS CE C 13 42.01405058 . . . . . . . . 82 K CE . 53206 1 312 . 1 . 1 55 55 LYS N N 15 122.2031814 . . . . . . . . 82 K N . 53206 1 313 . 1 . 1 55 55 LYS NZ N 15 33.91161063 . . . . . . . . 82 K NZ . 53206 1 314 . 1 . 1 56 56 GLN C C 13 179.6707982 . . . . . . . . 83 Q C . 53206 1 315 . 1 . 1 56 56 GLN CA C 13 59.62465945 . . . . . . . . 83 Q CA . 53206 1 316 . 1 . 1 56 56 GLN CB C 13 29.04961741 . . . . . . . . 83 Q CB . 53206 1 317 . 1 . 1 56 56 GLN CG C 13 34.08429503 . . . . . . . . 83 Q CG . 53206 1 318 . 1 . 1 56 56 GLN CD C 13 178.9921022 . . . . . . . . 83 Q CD . 53206 1 319 . 1 . 1 56 56 GLN N N 15 120.2400336 . . . . . . . . 83 Q N . 53206 1 320 . 1 . 1 56 56 GLN NE2 N 15 111.1242669 . . . . . . . . 83 Q NE2 . 53206 1 321 . 1 . 1 57 57 SER C C 13 174.7233034 . . . . . . . . 84 S C . 53206 1 322 . 1 . 1 57 57 SER CA C 13 60.66690215 . . . . . . . . 84 S CA . 53206 1 323 . 1 . 1 57 57 SER CB C 13 63.84559878 . . . . . . . . 84 S CB . 53206 1 324 . 1 . 1 57 57 SER N N 15 115.6100977 . . . . . . . . 84 S N . 53206 1 325 . 1 . 1 58 58 GLU C C 13 178.0767395 . . . . . . . . 85 E C . 53206 1 326 . 1 . 1 58 58 GLU CA C 13 59.43365882 . . . . . . . . 85 E CA . 53206 1 327 . 1 . 1 58 58 GLU CB C 13 29.79768097 . . . . . . . . 85 E CB . 53206 1 328 . 1 . 1 58 58 GLU CG C 13 37.04966688 . . . . . . . . 85 E CG . 53206 1 329 . 1 . 1 58 58 GLU CD C 13 182.8414305 . . . . . . . . 85 E CD . 53206 1 330 . 1 . 1 58 58 GLU N N 15 122.1702355 . . . . . . . . 85 E N . 53206 1 331 . 1 . 1 59 59 SER C C 13 173.5157654 . . . . . . . . 86 S C . 53206 1 332 . 1 . 1 59 59 SER CA C 13 57.75228252 . . . . . . . . 86 S CA . 53206 1 333 . 1 . 1 59 59 SER CB C 13 63.9906753 . . . . . . . . 86 S CB . 53206 1 334 . 1 . 1 59 59 SER N N 15 108.6837681 . . . . . . . . 86 S N . 53206 1 335 . 1 . 1 60 60 ASP C C 13 175.8440724 . . . . . . . . 87 D C . 53206 1 336 . 1 . 1 60 60 ASP CA C 13 53.4383678 . . . . . . . . 87 D CA . 53206 1 337 . 1 . 1 60 60 ASP CB C 13 41.86801325 . . . . . . . . 87 D CB . 53206 1 338 . 1 . 1 60 60 ASP CG C 13 180.1938788 . . . . . . . . 87 D CG . 53206 1 339 . 1 . 1 60 60 ASP N N 15 120.1756897 . . . . . . . . 87 D N . 53206 1 340 . 1 . 1 61 61 LYS C C 13 176.9856995 . . . . . . . . 88 K C . 53206 1 341 . 1 . 1 61 61 LYS CA C 13 58.40477789 . . . . . . . . 88 K CA . 53206 1 342 . 1 . 1 61 61 LYS CB C 13 32.34253942 . . . . . . . . 88 K CB . 53206 1 343 . 1 . 1 61 61 LYS CG C 13 24.96853894 . . . . . . . . 88 K CG . 53206 1 344 . 1 . 1 61 61 LYS CD C 13 29.1723271 . . . . . . . . 88 K CD . 53206 1 345 . 1 . 1 61 61 LYS CE C 13 42.28747914 . . . . . . . . 88 K CE . 53206 1 346 . 1 . 1 61 61 LYS N N 15 123.3230539 . . . . . . . . 88 K N . 53206 1 347 . 1 . 1 61 61 LYS NZ N 15 32.47356666 . . . . . . . . 88 K NZ . 53206 1 348 . 1 . 1 62 62 HIS C C 13 176.221195 . . . . . . . . 89 H C . 53206 1 349 . 1 . 1 62 62 HIS CA C 13 55.40288165 . . . . . . . . 89 H CA . 53206 1 350 . 1 . 1 62 62 HIS CB C 13 34.07416293 . . . . . . . . 89 H CB . 53206 1 351 . 1 . 1 62 62 HIS CG C 13 135.2732155 . . . . . . . . 89 H CG . 53206 1 352 . 1 . 1 62 62 HIS CD2 C 13 119.5613085 . . . . . . . . 89 H CD2 . 53206 1 353 . 1 . 1 62 62 HIS CE1 C 13 138.0103607 . . . . . . . . 89 H CE1 . 53206 1 354 . 1 . 1 62 62 HIS N N 15 119.0579562 . . . . . . . . 89 H N . 53206 1 355 . 1 . 1 63 63 LEU C C 13 178.5452388 . . . . . . . . 90 L C . 53206 1 356 . 1 . 1 63 63 LEU CA C 13 58.41564842 . . . . . . . . 90 L CA . 53206 1 357 . 1 . 1 63 63 LEU CB C 13 43.03878958 . . . . . . . . 90 L CB . 53206 1 358 . 1 . 1 63 63 LEU CG C 13 26.89668997 . . . . . . . . 90 L CG . 53206 1 359 . 1 . 1 63 63 LEU CD1 C 13 24.20283617 . . . . . . . . 90 L CD1 . 53206 1 360 . 1 . 1 63 63 LEU N N 15 124.1347936 . . . . . . . . 90 L N . 53206 1 361 . 1 . 1 64 64 LEU C C 13 176.7481848 . . . . . . . . 91 L C . 53206 1 362 . 1 . 1 64 64 LEU CA C 13 57.15889747 . . . . . . . . 91 L CA . 53206 1 363 . 1 . 1 64 64 LEU CB C 13 40.32270158 . . . . . . . . 91 L CB . 53206 1 364 . 1 . 1 64 64 LEU CG C 13 27.42202759 . . . . . . . . 91 L CG . 53206 1 365 . 1 . 1 64 64 LEU CD1 C 13 25.46563818 . . . . . . . . 91 L CD1 . 53206 1 366 . 1 . 1 64 64 LEU N N 15 113.3366736 . . . . . . . . 91 L N . 53206 1 367 . 1 . 1 65 65 ASN C C 13 175.3537796 . . . . . . . . 92 N C . 53206 1 368 . 1 . 1 65 65 ASN CA C 13 52.38894458 . . . . . . . . 92 N CA . 53206 1 369 . 1 . 1 65 65 ASN CB C 13 39.31724089 . . . . . . . . 92 N CB . 53206 1 370 . 1 . 1 65 65 ASN CG C 13 177.3119545 . . . . . . . . 92 N CG . 53206 1 371 . 1 . 1 65 65 ASN N N 15 113.3332653 . . . . . . . . 92 N N . 53206 1 372 . 1 . 1 65 65 ASN ND2 N 15 113.4492503 . . . . . . . . 92 N ND2 . 53206 1 373 . 1 . 1 66 66 GLN C C 13 175.4287885 . . . . . . . . 93 Q C . 53206 1 374 . 1 . 1 66 66 GLN CA C 13 57.19389909 . . . . . . . . 93 Q CA . 53206 1 375 . 1 . 1 66 66 GLN CB C 13 29.09520878 . . . . . . . . 93 Q CB . 53206 1 376 . 1 . 1 66 66 GLN CG C 13 34.59369303 . . . . . . . . 93 Q CG . 53206 1 377 . 1 . 1 66 66 GLN CD C 13 180.3488089 . . . . . . . . 93 Q CD . 53206 1 378 . 1 . 1 66 66 GLN N N 15 122.0633876 . . . . . . . . 93 Q N . 53206 1 379 . 1 . 1 66 66 GLN NE2 N 15 111.8859255 . . . . . . . . 93 Q NE2 . 53206 1 380 . 1 . 1 67 67 ARG C C 13 176.5007394 . . . . . . . . 94 R C . 53206 1 381 . 1 . 1 67 67 ARG CA C 13 56.25436156 . . . . . . . . 94 R CA . 53206 1 382 . 1 . 1 67 67 ARG CB C 13 32.55779129 . . . . . . . . 94 R CB . 53206 1 383 . 1 . 1 67 67 ARG CG C 13 28.77528954 . . . . . . . . 94 R CG . 53206 1 384 . 1 . 1 67 67 ARG CD C 13 43.2112911 . . . . . . . . 94 R CD . 53206 1 385 . 1 . 1 67 67 ARG CZ C 13 159.438516 . . . . . . . . 94 R CZ . 53206 1 386 . 1 . 1 67 67 ARG N N 15 121.4933861 . . . . . . . . 94 R N . 53206 1 387 . 1 . 1 67 67 ARG NE N 15 84.17430286 . . . . . . . . 94 R NE . 53206 1 388 . 1 . 1 68 68 VAL C C 13 175.0586516 . . . . . . . . 95 V C . 53206 1 389 . 1 . 1 68 68 VAL CA C 13 60.4247406 . . . . . . . . 95 V CA . 53206 1 390 . 1 . 1 68 68 VAL CB C 13 34.30399611 . . . . . . . . 95 V CB . 53206 1 391 . 1 . 1 68 68 VAL CG1 C 13 21.45932463 . . . . . . . . 95 V CG1 . 53206 1 392 . 1 . 1 68 68 VAL CG2 C 13 20.3938688 . . . . . . . . 95 V CG2 . 53206 1 393 . 1 . 1 68 68 VAL N N 15 122.2193524 . . . . . . . . 95 V N . 53206 1 394 . 1 . 1 69 69 GLU C C 13 175.6432297 . . . . . . . . 96 E C . 53206 1 395 . 1 . 1 69 69 GLU CA C 13 56.81864442 . . . . . . . . 96 E CA . 53206 1 396 . 1 . 1 69 69 GLU CB C 13 30.64163259 . . . . . . . . 96 E CB . 53206 1 397 . 1 . 1 69 69 GLU CG C 13 36.91803021 . . . . . . . . 96 E CG . 53206 1 398 . 1 . 1 69 69 GLU CD C 13 183.4742012 . . . . . . . . 96 E CD . 53206 1 399 . 1 . 1 69 69 GLU N N 15 124.5151312 . . . . . . . . 96 E N . 53206 1 400 . 1 . 1 70 70 ILE C C 13 175.6150557 . . . . . . . . 97 I C . 53206 1 401 . 1 . 1 70 70 ILE CA C 13 57.97497746 . . . . . . . . 97 I CA . 53206 1 402 . 1 . 1 70 70 ILE CB C 13 35.39440461 . . . . . . . . 97 I CB . 53206 1 403 . 1 . 1 70 70 ILE CG1 C 13 26.13677941 . . . . . . . . 97 I CG1 . 53206 1 404 . 1 . 1 70 70 ILE CG2 C 13 16.49649724 . . . . . . . . 97 I CG2 . 53206 1 405 . 1 . 1 70 70 ILE CD1 C 13 9.635527891 . . . . . . . . 97 I CD1 . 53206 1 406 . 1 . 1 70 70 ILE N N 15 122.0526225 . . . . . . . . 97 I N . 53206 1 407 . 1 . 1 71 71 LYS C C 13 178.052906 . . . . . . . . 98 K C . 53206 1 408 . 1 . 1 71 71 LYS CA C 13 53.08014928 . . . . . . . . 98 K CA . 53206 1 409 . 1 . 1 71 71 LYS CB C 13 34.18415158 . . . . . . . . 98 K CB . 53206 1 410 . 1 . 1 71 71 LYS CG C 13 24.43000859 . . . . . . . . 98 K CG . 53206 1 411 . 1 . 1 71 71 LYS CD C 13 28.13233758 . . . . . . . . 98 K CD . 53206 1 412 . 1 . 1 71 71 LYS CE C 13 42.03704031 . . . . . . . . 98 K CE . 53206 1 413 . 1 . 1 71 71 LYS N N 15 127.5023248 . . . . . . . . 98 K N . 53206 1 414 . 1 . 1 71 71 LYS NZ N 15 32.59067415 . . . . . . . . 98 K NZ . 53206 1 415 . 1 . 1 72 72 LYS C C 13 179.1970703 . . . . . . . . 99 K C . 53206 1 416 . 1 . 1 72 72 LYS CA C 13 59.58480464 . . . . . . . . 99 K CA . 53206 1 417 . 1 . 1 72 72 LYS CB C 13 31.7550238 . . . . . . . . 99 K CB . 53206 1 418 . 1 . 1 72 72 LYS CG C 13 24.49093594 . . . . . . . . 99 K CG . 53206 1 419 . 1 . 1 72 72 LYS CD C 13 29.35400384 . . . . . . . . 99 K CD . 53206 1 420 . 1 . 1 72 72 LYS CE C 13 42.02286167 . . . . . . . . 99 K CE . 53206 1 421 . 1 . 1 72 72 LYS N N 15 124.2748289 . . . . . . . . 99 K N . 53206 1 422 . 1 . 1 72 72 LYS NZ N 15 32.61431853 . . . . . . . . 99 K NZ . 53206 1 423 . 1 . 1 73 73 SER C C 13 174.8410119 . . . . . . . . 100 S C . 53206 1 424 . 1 . 1 73 73 SER CA C 13 59.63238423 . . . . . . . . 100 S CA . 53206 1 425 . 1 . 1 73 73 SER CB C 13 62.29560195 . . . . . . . . 100 S CB . 53206 1 426 . 1 . 1 73 73 SER N N 15 110.3158592 . . . . . . . . 100 S N . 53206 1 427 . 1 . 1 74 74 ASP C C 13 176.6733449 . . . . . . . . 101 D C . 53206 1 428 . 1 . 1 74 74 ASP CA C 13 55.39796992 . . . . . . . . 101 D CA . 53206 1 429 . 1 . 1 74 74 ASP CB C 13 42.25074506 . . . . . . . . 101 D CB . 53206 1 430 . 1 . 1 74 74 ASP CG C 13 180.1070457 . . . . . . . . 101 D CG . 53206 1 431 . 1 . 1 74 74 ASP N N 15 119.2428888 . . . . . . . . 101 D N . 53206 1 432 . 1 . 1 75 75 LEU C C 13 177.9368731 . . . . . . . . 102 L C . 53206 1 433 . 1 . 1 75 75 LEU CA C 13 55.62801431 . . . . . . . . 102 L CA . 53206 1 434 . 1 . 1 75 75 LEU CB C 13 39.93657512 . . . . . . . . 102 L CB . 53206 1 435 . 1 . 1 75 75 LEU CG C 13 26.29829041 . . . . . . . . 102 L CG . 53206 1 436 . 1 . 1 75 75 LEU CD1 C 13 21.53105339 . . . . . . . . 102 L CD1 . 53206 1 437 . 1 . 1 75 75 LEU N N 15 117.6865279 . . . . . . . . 102 L N . 53206 1 438 . 1 . 1 76 76 VAL C C 13 175.590079 . . . . . . . . 103 V C . 53206 1 439 . 1 . 1 76 76 VAL CA C 13 59.20727049 . . . . . . . . 103 V CA . 53206 1 440 . 1 . 1 76 76 VAL CB C 13 31.29548643 . . . . . . . . 103 V CB . 53206 1 441 . 1 . 1 76 76 VAL CG1 C 13 23.07169261 . . . . . . . . 103 V CG1 . 53206 1 442 . 1 . 1 76 76 VAL CG2 C 13 20.03876218 . . . . . . . . 103 V CG2 . 53206 1 443 . 1 . 1 76 76 VAL N N 15 115.9942085 . . . . . . . . 103 V N . 53206 1 444 . 1 . 1 77 77 ASN C C 13 174.9436935 . . . . . . . . 104 N C . 53206 1 445 . 1 . 1 77 77 ASN CA C 13 55.35958991 . . . . . . . . 104 N CA . 53206 1 446 . 1 . 1 77 77 ASN CB C 13 36.40300745 . . . . . . . . 104 N CB . 53206 1 447 . 1 . 1 77 77 ASN CG C 13 179.9449672 . . . . . . . . 104 N CG . 53206 1 448 . 1 . 1 77 77 ASN N N 15 119.876806 . . . . . . . . 104 N N . 53206 1 449 . 1 . 1 77 77 ASN ND2 N 15 111.3287518 . . . . . . . . 104 N ND2 . 53206 1 450 . 1 . 1 78 78 TYR C C 13 178.9521246 . . . . . . . . 105 Y C . 53206 1 451 . 1 . 1 78 78 TYR CA C 13 60.89821925 . . . . . . . . 105 Y CA . 53206 1 452 . 1 . 1 78 78 TYR CB C 13 36.3067603 . . . . . . . . 105 Y CB . 53206 1 453 . 1 . 1 78 78 TYR N N 15 125.6262059 . . . . . . . . 105 Y N . 53206 1 454 . 1 . 1 79 79 ASN C C 13 172.0077708 . . . . . . . . 106 N C . 53206 1 455 . 1 . 1 79 79 ASN CA C 13 50.1107481 . . . . . . . . 106 N CA . 53206 1 456 . 1 . 1 79 79 ASN CB C 13 40.60616137 . . . . . . . . 106 N CB . 53206 1 457 . 1 . 1 79 79 ASN CG C 13 177.1357767 . . . . . . . . 106 N CG . 53206 1 458 . 1 . 1 79 79 ASN N N 15 124.8335497 . . . . . . . . 106 N N . 53206 1 459 . 1 . 1 79 79 ASN ND2 N 15 117.4896826 . . . . . . . . 106 N ND2 . 53206 1 460 . 1 . 1 80 80 PRO C C 13 177.0877209 . . . . . . . . 107 P C . 53206 1 461 . 1 . 1 80 80 PRO CA C 13 64.69005861 . . . . . . . . 107 P CA . 53206 1 462 . 1 . 1 80 80 PRO CB C 13 31.61522791 . . . . . . . . 107 P CB . 53206 1 463 . 1 . 1 80 80 PRO CG C 13 27.88292132 . . . . . . . . 107 P CG . 53206 1 464 . 1 . 1 80 80 PRO CD C 13 50.54208474 . . . . . . . . 107 P CD . 53206 1 465 . 1 . 1 80 80 PRO N N 15 132.3833837 . . . . . . . . 107 P N . 53206 1 466 . 1 . 1 81 81 ILE C C 13 178.8460873 . . . . . . . . 108 I C . 53206 1 467 . 1 . 1 81 81 ILE CA C 13 59.73415837 . . . . . . . . 108 I CA . 53206 1 468 . 1 . 1 81 81 ILE CB C 13 36.41406898 . . . . . . . . 108 I CB . 53206 1 469 . 1 . 1 81 81 ILE CG1 C 13 27.36729512 . . . . . . . . 108 I CG1 . 53206 1 470 . 1 . 1 81 81 ILE CG2 C 13 17.83352064 . . . . . . . . 108 I CG2 . 53206 1 471 . 1 . 1 81 81 ILE CD1 C 13 6.775316817 . . . . . . . . 108 I CD . 53206 1 472 . 1 . 1 81 81 ILE N N 15 116.3914373 . . . . . . . . 108 I N . 53206 1 473 . 1 . 1 82 82 ALA C C 13 179.7947565 . . . . . . . . 109 A C . 53206 1 474 . 1 . 1 82 82 ALA CA C 13 55.41522652 . . . . . . . . 109 A CA . 53206 1 475 . 1 . 1 82 82 ALA CB C 13 18.23064132 . . . . . . . . 109 A CB . 53206 1 476 . 1 . 1 82 82 ALA N N 15 125.1835682 . . . . . . . . 109 A N . 53206 1 477 . 1 . 1 83 83 GLU C C 13 177.7931551 . . . . . . . . 110 E C . 53206 1 478 . 1 . 1 83 83 GLU CA C 13 58.8697901 . . . . . . . . 110 E CA . 53206 1 479 . 1 . 1 83 83 GLU CB C 13 28.9269517 . . . . . . . . 110 E CB . 53206 1 480 . 1 . 1 83 83 GLU CG C 13 36.09395534 . . . . . . . . 110 E CG . 53206 1 481 . 1 . 1 83 83 GLU CD C 13 179.7602491 . . . . . . . . 110 E CD . 53206 1 482 . 1 . 1 83 83 GLU N N 15 111.2648474 . . . . . . . . 110 E N . 53206 1 483 . 1 . 1 84 84 LYS C C 13 177.1487858 . . . . . . . . 111 K C . 53206 1 484 . 1 . 1 84 84 LYS CA C 13 57.67306727 . . . . . . . . 111 K CA . 53206 1 485 . 1 . 1 84 84 LYS CB C 13 32.14229812 . . . . . . . . 111 K CB . 53206 1 486 . 1 . 1 84 84 LYS CG C 13 25.37779838 . . . . . . . . 111 K CG . 53206 1 487 . 1 . 1 84 84 LYS CD C 13 29.9428586 . . . . . . . . 111 K CD . 53206 1 488 . 1 . 1 84 84 LYS CE C 13 42.10635868 . . . . . . . . 111 K CE . 53206 1 489 . 1 . 1 84 84 LYS N N 15 116.3801492 . . . . . . . . 111 K N . 53206 1 490 . 1 . 1 84 84 LYS NZ N 15 32.98559597 . . . . . . . . 111 K NZ . 53206 1 491 . 1 . 1 85 85 HIS C C 13 173.0806667 . . . . . . . . 112 H C . 53206 1 492 . 1 . 1 85 85 HIS CA C 13 54.78138178 . . . . . . . . 112 H CA . 53206 1 493 . 1 . 1 85 85 HIS CB C 13 29.92196662 . . . . . . . . 112 H CB . 53206 1 494 . 1 . 1 85 85 HIS CG C 13 131.5029568 . . . . . . . . 112 H CG . 53206 1 495 . 1 . 1 85 85 HIS CD2 C 13 117.7832746 . . . . . . . . 112 H CD2 . 53206 1 496 . 1 . 1 85 85 HIS CE1 C 13 137.6847238 . . . . . . . . 112 H CE1 . 53206 1 497 . 1 . 1 85 85 HIS N N 15 115.9912815 . . . . . . . . 112 H N . 53206 1 498 . 1 . 1 86 86 VAL C C 13 177.3775603 . . . . . . . . 113 V C . 53206 1 499 . 1 . 1 86 86 VAL CA C 13 64.50036118 . . . . . . . . 113 V CA . 53206 1 500 . 1 . 1 86 86 VAL CB C 13 31.56119957 . . . . . . . . 113 V CB . 53206 1 501 . 1 . 1 86 86 VAL CG1 C 13 23.06607278 . . . . . . . . 113 V CG1 . 53206 1 502 . 1 . 1 86 86 VAL CG2 C 13 20.97241449 . . . . . . . . 113 V CG2 . 53206 1 503 . 1 . 1 86 86 VAL N N 15 120.2481217 . . . . . . . . 113 V N . 53206 1 504 . 1 . 1 87 87 ASN C C 13 173.8975784 . . . . . . . . 114 N C . 53206 1 505 . 1 . 1 87 87 ASN CA C 13 55.93007582 . . . . . . . . 114 N CA . 53206 1 506 . 1 . 1 87 87 ASN CB C 13 36.80291067 . . . . . . . . 114 N CB . 53206 1 507 . 1 . 1 87 87 ASN CG C 13 178.7022457 . . . . . . . . 114 N CG . 53206 1 508 . 1 . 1 87 87 ASN N N 15 121.9766864 . . . . . . . . 114 N N . 53206 1 509 . 1 . 1 87 87 ASN ND2 N 15 114.7836019 . . . . . . . . 114 N ND2 . 53206 1 510 . 1 . 1 88 88 GLY C C 13 173.7788327 . . . . . . . . 115 G C . 53206 1 511 . 1 . 1 88 88 GLY CA C 13 44.2183986 . . . . . . . . 115 G CA . 53206 1 512 . 1 . 1 88 88 GLY N N 15 111.0008209 . . . . . . . . 115 G N . 53206 1 513 . 1 . 1 89 89 THR C C 13 174.2099752 . . . . . . . . 116 T C . 53206 1 514 . 1 . 1 89 89 THR CA C 13 59.08376283 . . . . . . . . 116 T CA . 53206 1 515 . 1 . 1 89 89 THR CB C 13 74.03872436 . . . . . . . . 116 T CB . 53206 1 516 . 1 . 1 89 89 THR CG2 C 13 21.48494523 . . . . . . . . 116 T CG . 53206 1 517 . 1 . 1 89 89 THR N N 15 109.7564327 . . . . . . . . 116 T N . 53206 1 518 . 1 . 1 90 90 MET C C 13 175.3927071 . . . . . . . . 117 M C . 53206 1 519 . 1 . 1 90 90 MET CA C 13 54.52792381 . . . . . . . . 117 M CA . 53206 1 520 . 1 . 1 90 90 MET CB C 13 38.83723362 . . . . . . . . 117 M CB . 53206 1 521 . 1 . 1 90 90 MET CG C 13 32.14893193 . . . . . . . . 117 M CG . 53206 1 522 . 1 . 1 90 90 MET CE C 13 16.96511618 . . . . . . . . 117 M CE . 53206 1 523 . 1 . 1 90 90 MET N N 15 116.4681678 . . . . . . . . 117 M N . 53206 1 524 . 1 . 1 91 91 THR C C 13 176.8095931 . . . . . . . . 118 T C . 53206 1 525 . 1 . 1 91 91 THR CA C 13 60.20768866 . . . . . . . . 118 T CA . 53206 1 526 . 1 . 1 91 91 THR CB C 13 70.74423771 . . . . . . . . 118 T CB . 53206 1 527 . 1 . 1 91 91 THR CG2 C 13 22.14326766 . . . . . . . . 118 T CG . 53206 1 528 . 1 . 1 91 91 THR N N 15 112.7315727 . . . . . . . . 118 T N . 53206 1 529 . 1 . 1 92 92 LEU C C 13 179.438995 . . . . . . . . 119 L C . 53206 1 530 . 1 . 1 92 92 LEU CA C 13 58.92181001 . . . . . . . . 119 L CA . 53206 1 531 . 1 . 1 92 92 LEU CB C 13 41.69521551 . . . . . . . . 119 L CB . 53206 1 532 . 1 . 1 92 92 LEU CG C 13 27.82113334 . . . . . . . . 119 L CG . 53206 1 533 . 1 . 1 92 92 LEU CD1 C 13 24.53603306 . . . . . . . . 119 L CD1 . 53206 1 534 . 1 . 1 92 92 LEU N N 15 120.2932709 . . . . . . . . 119 L N . 53206 1 535 . 1 . 1 93 93 ALA C C 13 179.8738469 . . . . . . . . 120 A C . 53206 1 536 . 1 . 1 93 93 ALA CA C 13 55.8454468 . . . . . . . . 120 A CA . 53206 1 537 . 1 . 1 93 93 ALA CB C 13 18.60492731 . . . . . . . . 120 A CB . 53206 1 538 . 1 . 1 93 93 ALA N N 15 120.3433272 . . . . . . . . 120 A N . 53206 1 539 . 1 . 1 94 94 GLU C C 13 181.0353879 . . . . . . . . 121 E C . 53206 1 540 . 1 . 1 94 94 GLU CA C 13 58.70915238 . . . . . . . . 121 E CA . 53206 1 541 . 1 . 1 94 94 GLU CB C 13 29.64678945 . . . . . . . . 121 E CB . 53206 1 542 . 1 . 1 94 94 GLU CG C 13 37.45720073 . . . . . . . . 121 E CG . 53206 1 543 . 1 . 1 94 94 GLU CD C 13 183.7985941 . . . . . . . . 121 E CD . 53206 1 544 . 1 . 1 94 94 GLU N N 15 118.3033308 . . . . . . . . 121 E N . 53206 1 545 . 1 . 1 95 95 LEU CA C 13 57.92963431 . . . . . . . . 122 L CA . 53206 1 546 . 1 . 1 95 95 LEU CB C 13 41.61935703 . . . . . . . . 122 L CB . 53206 1 547 . 1 . 1 95 95 LEU CG C 13 26.16336666 . . . . . . . . 122 L CG . 53206 1 548 . 1 . 1 95 95 LEU CD1 C 13 23.21915461 . . . . . . . . 122 L CD1 . 53206 1 549 . 1 . 1 95 95 LEU N N 15 121.8916467 . . . . . . . . 122 L N . 53206 1 550 . 1 . 1 96 96 GLY C C 13 173.4910196 . . . . . . . . 123 G C . 53206 1 551 . 1 . 1 96 96 GLY CA C 13 46.9328381 . . . . . . . . 123 G CA . 53206 1 552 . 1 . 1 96 96 GLY N N 15 108.3881614 . . . . . . . . 123 G N . 53206 1 553 . 1 . 1 97 97 ALA C C 13 179.6864127 . . . . . . . . 124 A C . 53206 1 554 . 1 . 1 97 97 ALA CA C 13 54.7195631 . . . . . . . . 124 A CA . 53206 1 555 . 1 . 1 97 97 ALA CB C 13 18.20481328 . . . . . . . . 124 A CB . 53206 1 556 . 1 . 1 97 97 ALA N N 15 122.2299737 . . . . . . . . 124 A N . 53206 1 557 . 1 . 1 98 98 ALA C C 13 181.2389699 . . . . . . . . 125 A C . 53206 1 558 . 1 . 1 98 98 ALA CA C 13 55.18252371 . . . . . . . . 125 A CA . 53206 1 559 . 1 . 1 98 98 ALA CB C 13 18.27080079 . . . . . . . . 125 A CB . 53206 1 560 . 1 . 1 98 98 ALA N N 15 118.7264167 . . . . . . . . 125 A N . 53206 1 561 . 1 . 1 99 99 ALA C C 13 178.0253858 . . . . . . . . 126 A C . 53206 1 562 . 1 . 1 99 99 ALA CA C 13 55.12456089 . . . . . . . . 126 A CA . 53206 1 563 . 1 . 1 99 99 ALA CB C 13 17.52534183 . . . . . . . . 126 A CB . 53206 1 564 . 1 . 1 99 99 ALA N N 15 120.0797475 . . . . . . . . 126 A N . 53206 1 565 . 1 . 1 100 100 LEU C C 13 178.5001519 . . . . . . . . 127 L C . 53206 1 566 . 1 . 1 100 100 LEU CA C 13 57.45453845 . . . . . . . . 127 L CA . 53206 1 567 . 1 . 1 100 100 LEU CB C 13 40.8656827 . . . . . . . . 127 L CB . 53206 1 568 . 1 . 1 100 100 LEU CG C 13 27.99962996 . . . . . . . . 127 L CG . 53206 1 569 . 1 . 1 100 100 LEU CD1 C 13 26.42804077 . . . . . . . . 127 L CD1 . 53206 1 570 . 1 . 1 100 100 LEU N N 15 112.1012733 . . . . . . . . 127 L N . 53206 1 571 . 1 . 1 101 101 GLN C C 13 176.9724011 . . . . . . . . 128 Q C . 53206 1 572 . 1 . 1 101 101 GLN CA C 13 58.30183936 . . . . . . . . 128 Q CA . 53206 1 573 . 1 . 1 101 101 GLN CB C 13 28.84984092 . . . . . . . . 128 Q CB . 53206 1 574 . 1 . 1 101 101 GLN CG C 13 35.37184242 . . . . . . . . 128 Q CG . 53206 1 575 . 1 . 1 101 101 GLN CD C 13 179.4175283 . . . . . . . . 128 Q CD . 53206 1 576 . 1 . 1 101 101 GLN N N 15 114.3957078 . . . . . . . . 128 Q N . 53206 1 577 . 1 . 1 101 101 GLN NE2 N 15 110.911159 . . . . . . . . 128 Q NE2 . 53206 1 578 . 1 . 1 102 102 TYR C C 13 173.9283175 . . . . . . . . 129 Y C . 53206 1 579 . 1 . 1 102 102 TYR CA C 13 58.14867465 . . . . . . . . 129 Y CA . 53206 1 580 . 1 . 1 102 102 TYR CB C 13 40.44571283 . . . . . . . . 129 Y CB . 53206 1 581 . 1 . 1 102 102 TYR CG C 13 131.2092122 . . . . . . . . 129 Y CG . 53206 1 582 . 1 . 1 102 102 TYR CE2 C 13 118.55832129 . . . . . . . . 129 Y CE2 . 53206 1 583 . 1 . 1 102 102 TYR CZ C 13 157.1315558 . . . . . . . . 129 Y CZ . 53206 1 584 . 1 . 1 102 102 TYR N N 15 113.2276606 . . . . . . . . 129 Y N . 53206 1 585 . 1 . 1 103 103 SER C C 13 173.517842 . . . . . . . . 130 S C . 53206 1 586 . 1 . 1 103 103 SER CA C 13 55.60587669 . . . . . . . . 130 S CA . 53206 1 587 . 1 . 1 103 103 SER CB C 13 62.69718252 . . . . . . . . 130 S CB . 53206 1 588 . 1 . 1 103 103 SER N N 15 117.8748924 . . . . . . . . 130 S N . 53206 1 589 . 1 . 1 104 104 ASP C C 13 177.4626577 . . . . . . . . 131 D C . 53206 1 590 . 1 . 1 104 104 ASP CA C 13 55.74960577 . . . . . . . . 131 D CA . 53206 1 591 . 1 . 1 104 104 ASP CB C 13 41.52816063 . . . . . . . . 131 D CB . 53206 1 592 . 1 . 1 104 104 ASP CG C 13 179.8836233 . . . . . . . . 131 D CG . 53206 1 593 . 1 . 1 104 104 ASP N N 15 116.8094923 . . . . . . . . 131 D N . 53206 1 594 . 1 . 1 105 105 ASN C C 13 179.7864895 . . . . . . . . 132 N C . 53206 1 595 . 1 . 1 105 105 ASN CA C 13 55.03439838 . . . . . . . . 132 N CA . 53206 1 596 . 1 . 1 105 105 ASN CB C 13 39.14702322 . . . . . . . . 132 N CB . 53206 1 597 . 1 . 1 105 105 ASN CG C 13 172.3993799 . . . . . . . . 132 N CG . 53206 1 598 . 1 . 1 105 105 ASN N N 15 128.2554561 . . . . . . . . 132 N N . 53206 1 599 . 1 . 1 105 105 ASN ND2 N 15 109.8861562 . . . . . . . . 132 N ND2 . 53206 1 600 . 1 . 1 106 106 THR C C 13 176.6778345 . . . . . . . . 133 T C . 53206 1 601 . 1 . 1 106 106 THR CA C 13 67.07944468 . . . . . . . . 133 T CA . 53206 1 602 . 1 . 1 106 106 THR CB C 13 68.4810811 . . . . . . . . 133 T CB . 53206 1 603 . 1 . 1 106 106 THR CG2 C 13 21.41774085 . . . . . . . . 133 T CG . 53206 1 604 . 1 . 1 106 106 THR N N 15 122.1910849 . . . . . . . . 133 T N . 53206 1 605 . 1 . 1 107 107 ALA C C 13 179.0236789 . . . . . . . . 134 A C . 53206 1 606 . 1 . 1 107 107 ALA CA C 13 54.88184188 . . . . . . . . 134 A CA . 53206 1 607 . 1 . 1 107 107 ALA CB C 13 18.75857673 . . . . . . . . 134 A CB . 53206 1 608 . 1 . 1 107 107 ALA N N 15 124.4785629 . . . . . . . . 134 A N . 53206 1 609 . 1 . 1 108 108 MET C C 13 175.7114044 . . . . . . . . 135 M C . 53206 1 610 . 1 . 1 108 108 MET CA C 13 58.59179939 . . . . . . . . 135 M CA . 53206 1 611 . 1 . 1 108 108 MET CB C 13 33.11792478 . . . . . . . . 135 M CB . 53206 1 612 . 1 . 1 108 108 MET CG C 13 31.21151291 . . . . . . . . 135 M CG . 53206 1 613 . 1 . 1 108 108 MET CE C 13 19.37662304 . . . . . . . . 135 M CE . 53206 1 614 . 1 . 1 108 108 MET N N 15 114.6627877 . . . . . . . . 135 M N . 53206 1 615 . 1 . 1 109 109 ASN C C 13 179.8376093 . . . . . . . . 136 N C . 53206 1 616 . 1 . 1 109 109 ASN CA C 13 55.62990958 . . . . . . . . 136 N CA . 53206 1 617 . 1 . 1 109 109 ASN CB C 13 36.28026914 . . . . . . . . 136 N CB . 53206 1 618 . 1 . 1 109 109 ASN CG C 13 174.9022267 . . . . . . . . 136 N CG . 53206 1 619 . 1 . 1 109 109 ASN N N 15 119.8585215 . . . . . . . . 136 N N . 53206 1 620 . 1 . 1 109 109 ASN ND2 N 15 107.5152892 . . . . . . . . 136 N ND2 . 53206 1 621 . 1 . 1 110 110 LYS C C 13 179.9039711 . . . . . . . . 137 K C . 53206 1 622 . 1 . 1 110 110 LYS CA C 13 57.02339655 . . . . . . . . 137 K CA . 53206 1 623 . 1 . 1 110 110 LYS CB C 13 32.03020256 . . . . . . . . 137 K CB . 53206 1 624 . 1 . 1 110 110 LYS CG C 13 23.35983041 . . . . . . . . 137 K CG . 53206 1 625 . 1 . 1 110 110 LYS CD C 13 26.9175761 . . . . . . . . 137 K CD . 53206 1 626 . 1 . 1 110 110 LYS CE C 13 42.36672514 . . . . . . . . 137 K CE . 53206 1 627 . 1 . 1 110 110 LYS N N 15 119.7438675 . . . . . . . . 137 K N . 53206 1 628 . 1 . 1 110 110 LYS NZ N 15 34.11987581 . . . . . . . . 137 K NZ . 53206 1 629 . 1 . 1 111 111 LEU C C 13 178.3076633 . . . . . . . . 138 L C . 53206 1 630 . 1 . 1 111 111 LEU CA C 13 58.41922112 . . . . . . . . 138 L CA . 53206 1 631 . 1 . 1 111 111 LEU CB C 13 41.37066123 . . . . . . . . 138 L CB . 53206 1 632 . 1 . 1 111 111 LEU CG C 13 25.61803817 . . . . . . . . 138 L CG . 53206 1 633 . 1 . 1 111 111 LEU CD1 C 13 25.09990469 . . . . . . . . 138 L CD1 . 53206 1 634 . 1 . 1 111 111 LEU CD2 C 13 22.38847785 . . . . . . . . 138 L CD2 . 53206 1 635 . 1 . 1 111 111 LEU N N 15 121.5999129 . . . . . . . . 138 L N . 53206 1 636 . 1 . 1 112 112 ILE C C 13 178.2412094 . . . . . . . . 139 I C . 53206 1 637 . 1 . 1 112 112 ILE CA C 13 66.49261895 . . . . . . . . 139 I CA . 53206 1 638 . 1 . 1 112 112 ILE CB C 13 38.14826603 . . . . . . . . 139 I CB . 53206 1 639 . 1 . 1 112 112 ILE CG1 C 13 29.11005887 . . . . . . . . 139 I CG1 . 53206 1 640 . 1 . 1 112 112 ILE CG2 C 13 17.68172477 . . . . . . . . 139 I CG2 . 53206 1 641 . 1 . 1 112 112 ILE CD1 C 13 14.41616229 . . . . . . . . 139 I CD1 . 53206 1 642 . 1 . 1 112 112 ILE N N 15 117.5521986 . . . . . . . . 139 I N . 53206 1 643 . 1 . 1 113 113 ALA C C 13 181.2431888 . . . . . . . . 140 A C . 53206 1 644 . 1 . 1 113 113 ALA CA C 13 54.83581873 . . . . . . . . 140 A CA . 53206 1 645 . 1 . 1 113 113 ALA CB C 13 18.10526131 . . . . . . . . 140 A CB . 53206 1 646 . 1 . 1 113 113 ALA N N 15 120.4069504 . . . . . . . . 140 A N . 53206 1 647 . 1 . 1 114 114 HIS C C 13 177.265098 . . . . . . . . 141 H C . 53206 1 648 . 1 . 1 114 114 HIS CA C 13 60.00089711 . . . . . . . . 141 H CA . 53206 1 649 . 1 . 1 114 114 HIS CB C 13 30.27207678 . . . . . . . . 141 H CB . 53206 1 650 . 1 . 1 114 114 HIS CG C 13 136.1246392 . . . . . . . . 141 H CG . 53206 1 651 . 1 . 1 114 114 HIS CD2 C 13 117.4149923 . . . . . . . . 141 H CD2 . 53206 1 652 . 1 . 1 114 114 HIS CE1 C 13 138.9535713 . . . . . . . . 141 H CE1 . 53206 1 653 . 1 . 1 114 114 HIS N N 15 119.0898976 . . . . . . . . 141 H N . 53206 1 654 . 1 . 1 115 115 LEU C C 13 176.2219898 . . . . . . . . 142 L C . 53206 1 655 . 1 . 1 115 115 LEU CA C 13 55.76007441 . . . . . . . . 142 L CA . 53206 1 656 . 1 . 1 115 115 LEU CB C 13 43.54066662 . . . . . . . . 142 L CB . 53206 1 657 . 1 . 1 115 115 LEU CG C 13 26.99085789 . . . . . . . . 142 L CG . 53206 1 658 . 1 . 1 115 115 LEU CD1 C 13 22.17637298 . . . . . . . . 142 L CD1 . 53206 1 659 . 1 . 1 115 115 LEU N N 15 115.8620056 . . . . . . . . 142 L N . 53206 1 660 . 1 . 1 116 116 GLY C C 13 173.9211265 . . . . . . . . 143 G C . 53206 1 661 . 1 . 1 116 116 GLY CA C 13 43.90275112 . . . . . . . . 143 G CA . 53206 1 662 . 1 . 1 116 116 GLY N N 15 102.3704027 . . . . . . . . 143 G N . 53206 1 663 . 1 . 1 117 117 GLY C C 13 173.5839345 . . . . . . . . 144 G C . 53206 1 664 . 1 . 1 117 117 GLY CA C 13 44.16041784 . . . . . . . . 144 G CA . 53206 1 665 . 1 . 1 117 117 GLY N N 15 107.9395682 . . . . . . . . 144 G N . 53206 1 666 . 1 . 1 118 118 PRO C C 13 178.2012571 . . . . . . . . 145 P C . 53206 1 667 . 1 . 1 118 118 PRO CA C 13 66.59032707 . . . . . . . . 145 P CA . 53206 1 668 . 1 . 1 118 118 PRO CB C 13 31.6963092 . . . . . . . . 145 P CB . 53206 1 669 . 1 . 1 118 118 PRO CG C 13 27.80798714 . . . . . . . . 145 P CG . 53206 1 670 . 1 . 1 118 118 PRO CD C 13 49.51623793 . . . . . . . . 145 P CD . 53206 1 671 . 1 . 1 118 118 PRO N N 15 135.4484535 . . . . . . . . 145 P N . 53206 1 672 . 1 . 1 119 119 ASP C C 13 179.2331472 . . . . . . . . 146 D C . 53206 1 673 . 1 . 1 119 119 ASP CA C 13 56.34227986 . . . . . . . . 146 D CA . 53206 1 674 . 1 . 1 119 119 ASP CB C 13 39.05639471 . . . . . . . . 146 D CB . 53206 1 675 . 1 . 1 119 119 ASP CG C 13 179.8331666 . . . . . . . . 146 D CG . 53206 1 676 . 1 . 1 119 119 ASP N N 15 114.8787812 . . . . . . . . 146 D N . 53206 1 677 . 1 . 1 120 120 LYS C C 13 180.3780149 . . . . . . . . 147 K C . 53206 1 678 . 1 . 1 120 120 LYS CA C 13 56.39427905 . . . . . . . . 147 K CA . 53206 1 679 . 1 . 1 120 120 LYS CB C 13 31.3667397 . . . . . . . . 147 K CB . 53206 1 680 . 1 . 1 120 120 LYS CG C 13 23.78251283 . . . . . . . . 147 K CG . 53206 1 681 . 1 . 1 120 120 LYS CD C 13 27.0652914 . . . . . . . . 147 K CD . 53206 1 682 . 1 . 1 120 120 LYS CE C 13 42.29830657 . . . . . . . . 147 K CE . 53206 1 683 . 1 . 1 120 120 LYS N N 15 121.0328669 . . . . . . . . 147 K N . 53206 1 684 . 1 . 1 120 120 LYS NZ N 15 31.77467508 . . . . . . . . 147 K NZ . 53206 1 685 . 1 . 1 121 121 VAL C C 13 177.5787946 . . . . . . . . 148 V C . 53206 1 686 . 1 . 1 121 121 VAL CA C 13 66.66553033 . . . . . . . . 148 V CA . 53206 1 687 . 1 . 1 121 121 VAL CB C 13 31.43341024 . . . . . . . . 148 V CB . 53206 1 688 . 1 . 1 121 121 VAL CG1 C 13 23.16558662 . . . . . . . . 148 V CG1 . 53206 1 689 . 1 . 1 121 121 VAL CG2 C 13 22.1854105 . . . . . . . . 148 V CG2 . 53206 1 690 . 1 . 1 121 121 VAL N N 15 122.9293611 . . . . . . . . 148 V N . 53206 1 691 . 1 . 1 122 122 THR C C 13 175.6071154 . . . . . . . . 149 T C . 53206 1 692 . 1 . 1 122 122 THR CA C 13 67.63201499 . . . . . . . . 149 T CA . 53206 1 693 . 1 . 1 122 122 THR CB C 13 68.67189272 . . . . . . . . 149 T CB . 53206 1 694 . 1 . 1 122 122 THR CG2 C 13 22.80319555 . . . . . . . . 149 T CG . 53206 1 695 . 1 . 1 122 122 THR N N 15 117.8728639 . . . . . . . . 149 T N . 53206 1 696 . 1 . 1 123 123 ALA C C 13 180.5546257 . . . . . . . . 150 A C . 53206 1 697 . 1 . 1 123 123 ALA CA C 13 55.32546492 . . . . . . . . 150 A CA . 53206 1 698 . 1 . 1 123 123 ALA CB C 13 17.83363391 . . . . . . . . 150 A CB . 53206 1 699 . 1 . 1 123 123 ALA N N 15 122.388878 . . . . . . . . 150 A N . 53206 1 700 . 1 . 1 124 124 PHE C C 13 178.3668521 . . . . . . . . 151 F C . 53206 1 701 . 1 . 1 124 124 PHE CA C 13 60.54411758 . . . . . . . . 151 F CA . 53206 1 702 . 1 . 1 124 124 PHE CB C 13 37.8072758 . . . . . . . . 151 F CB . 53206 1 703 . 1 . 1 124 124 PHE CG C 13 138.3586184 . . . . . . . . 151 F CG . 53206 1 704 . 1 . 1 124 124 PHE CD1 C 13 131.59151201 . . . . . . . . 151 F CD1 . 53206 1 705 . 1 . 1 124 124 PHE CD2 C 13 131.59151201 . . . . . . . . 151 F CD2 . 53206 1 706 . 1 . 1 124 124 PHE CE1 C 13 130.885286 . . . . . . . . 151 F CE1 . 53206 1 707 . 1 . 1 124 124 PHE CE2 C 13 130.885286 . . . . . . . . 151 F CE2 . 53206 1 708 . 1 . 1 124 124 PHE CZ C 13 128.2582316 . . . . . . . . 151 F CZ . 53206 1 709 . 1 . 1 124 124 PHE N N 15 120.3316645 . . . . . . . . 151 F N . 53206 1 710 . 1 . 1 125 125 ALA C C 13 179.9215779 . . . . . . . . 152 A C . 53206 1 711 . 1 . 1 125 125 ALA CA C 13 56.26243967 . . . . . . . . 152 A CA . 53206 1 712 . 1 . 1 125 125 ALA CB C 13 17.25055218 . . . . . . . . 152 A CB . 53206 1 713 . 1 . 1 125 125 ALA N N 15 124.5528799 . . . . . . . . 152 A N . 53206 1 714 . 1 . 1 126 126 ARG C C 13 181.6369258 . . . . . . . . 153 R C . 53206 1 715 . 1 . 1 126 126 ARG CA C 13 57.32368956 . . . . . . . . 153 R CA . 53206 1 716 . 1 . 1 126 126 ARG CB C 13 28.51793921 . . . . . . . . 153 R CB . 53206 1 717 . 1 . 1 126 126 ARG CG C 13 25.14705159 . . . . . . . . 153 R CG . 53206 1 718 . 1 . 1 126 126 ARG CD C 13 42.03284298 . . . . . . . . 153 R CD . 53206 1 719 . 1 . 1 126 126 ARG CZ C 13 159.3390475 . . . . . . . . 153 R CZ . 53206 1 720 . 1 . 1 126 126 ARG N N 15 116.3837717 . . . . . . . . 153 R N . 53206 1 721 . 1 . 1 127 127 SER C C 13 174.5437921 . . . . . . . . 154 S C . 53206 1 722 . 1 . 1 127 127 SER CA C 13 61.50712668 . . . . . . . . 154 S CA . 53206 1 723 . 1 . 1 127 127 SER CB C 13 62.56886896 . . . . . . . . 154 S CB . 53206 1 724 . 1 . 1 127 127 SER N N 15 120.0502861 . . . . . . . . 154 S N . 53206 1 725 . 1 . 1 128 128 LEU C C 13 178.0270331 . . . . . . . . 155 L C . 53206 1 726 . 1 . 1 128 128 LEU CA C 13 53.74758878 . . . . . . . . 155 L CA . 53206 1 727 . 1 . 1 128 128 LEU CB C 13 41.73926226 . . . . . . . . 155 L CB . 53206 1 728 . 1 . 1 128 128 LEU CG C 13 25.02548026 . . . . . . . . 155 L CG . 53206 1 729 . 1 . 1 128 128 LEU CD1 C 13 27.09858675 . . . . . . . . 155 L CD1 . 53206 1 730 . 1 . 1 128 128 LEU N N 15 119.9163053 . . . . . . . . 155 L N . 53206 1 731 . 1 . 1 129 129 GLY C C 13 173.0220332 . . . . . . . . 156 G C . 53206 1 732 . 1 . 1 129 129 GLY CA C 13 44.8198553 . . . . . . . . 156 G CA . 53206 1 733 . 1 . 1 129 129 GLY N N 15 107.4391147 . . . . . . . . 156 G N . 53206 1 734 . 1 . 1 130 130 ASP C C 13 175.8473702 . . . . . . . . 157 D C . 53206 1 735 . 1 . 1 130 130 ASP CA C 13 52.8112877 . . . . . . . . 157 D CA . 53206 1 736 . 1 . 1 130 130 ASP CB C 13 40.90097673 . . . . . . . . 157 D CB . 53206 1 737 . 1 . 1 130 130 ASP CG C 13 178.4539568 . . . . . . . . 157 D CG . 53206 1 738 . 1 . 1 130 130 ASP N N 15 120.6469885 . . . . . . . . 157 D N . 53206 1 739 . 1 . 1 131 131 GLU C C 13 175.5586045 . . . . . . . . 158 E C . 53206 1 740 . 1 . 1 131 131 GLU CA C 13 56.08852656 . . . . . . . . 158 E CA . 53206 1 741 . 1 . 1 131 131 GLU CB C 13 30.49837844 . . . . . . . . 158 E CB . 53206 1 742 . 1 . 1 131 131 GLU CG C 13 36.24174998 . . . . . . . . 158 E CG . 53206 1 743 . 1 . 1 131 131 GLU CD C 13 183.7247647 . . . . . . . . 158 E CD . 53206 1 744 . 1 . 1 131 131 GLU N N 15 124.5594359 . . . . . . . . 158 E N . 53206 1 745 . 1 . 1 132 132 THR C C 13 174.4573274 . . . . . . . . 159 T C . 53206 1 746 . 1 . 1 132 132 THR CA C 13 65.00360413 . . . . . . . . 159 T CA . 53206 1 747 . 1 . 1 132 132 THR CB C 13 69.69334114 . . . . . . . . 159 T CB . 53206 1 748 . 1 . 1 132 132 THR CG2 C 13 22.69236464 . . . . . . . . 159 T CG . 53206 1 749 . 1 . 1 132 132 THR N N 15 121.1444929 . . . . . . . . 159 T N . 53206 1 750 . 1 . 1 133 133 PHE C C 13 175.5089179 . . . . . . . . 160 F C . 53206 1 751 . 1 . 1 133 133 PHE CA C 13 59.51228282 . . . . . . . . 160 F CA . 53206 1 752 . 1 . 1 133 133 PHE CB C 13 39.31517426 . . . . . . . . 160 F CB . 53206 1 753 . 1 . 1 133 133 PHE CG C 13 139.9206485 . . . . . . . . 160 F CG . 53206 1 754 . 1 . 1 133 133 PHE CD1 C 13 133.2423528 . . . . . . . . 160 F CD1 . 53206 1 755 . 1 . 1 133 133 PHE CD2 C 13 133.2423528 . . . . . . . . 160 F CD2 . 53206 1 756 . 1 . 1 133 133 PHE CE1 C 13 130.750346 . . . . . . . . 160 F CE1 . 53206 1 757 . 1 . 1 133 133 PHE CE2 C 13 131.2461538 . . . . . . . . 160 F CE2 . 53206 1 758 . 1 . 1 133 133 PHE CZ C 13 128.4479706 . . . . . . . . 160 F CZ . 53206 1 759 . 1 . 1 133 133 PHE N N 15 126.715967 . . . . . . . . 160 F N . 53206 1 760 . 1 . 1 134 134 ARG C C 13 170.3168796 . . . . . . . . 161 R C . 53206 1 761 . 1 . 1 134 134 ARG CA C 13 55.95621996 . . . . . . . . 161 R CA . 53206 1 762 . 1 . 1 134 134 ARG CB C 13 32.36361144 . . . . . . . . 161 R CB . 53206 1 763 . 1 . 1 134 134 ARG CG C 13 24.17121811 . . . . . . . . 161 R CG . 53206 1 764 . 1 . 1 134 134 ARG CD C 13 44.26919951 . . . . . . . . 161 R CD . 53206 1 765 . 1 . 1 134 134 ARG CZ C 13 160.131629 . . . . . . . . 161 R CZ . 53206 1 766 . 1 . 1 134 134 ARG N N 15 123.1138024 . . . . . . . . 161 R N . 53206 1 767 . 1 . 1 134 134 ARG NE N 15 87.9820507 . . . . . . . . 161 R NE . 53206 1 768 . 1 . 1 135 135 LEU C C 13 174.0375206 . . . . . . . . 162 L C . 53206 1 769 . 1 . 1 135 135 LEU CA C 13 53.3183118 . . . . . . . . 162 L CA . 53206 1 770 . 1 . 1 135 135 LEU CB C 13 44.47165252 . . . . . . . . 162 L CB . 53206 1 771 . 1 . 1 135 135 LEU CG C 13 27.3657636 . . . . . . . . 162 L CG . 53206 1 772 . 1 . 1 135 135 LEU CD1 C 13 24.56848135 . . . . . . . . 162 L CD1 . 53206 1 773 . 1 . 1 135 135 LEU CD2 C 13 26.70188934 . . . . . . . . 162 L CD2 . 53206 1 774 . 1 . 1 135 135 LEU N N 15 122.6826398 . . . . . . . . 162 L N . 53206 1 775 . 1 . 1 136 136 ASP C C 13 175.7829414 . . . . . . . . 163 D C . 53206 1 776 . 1 . 1 136 136 ASP CA C 13 55.36226595 . . . . . . . . 163 D CA . 53206 1 777 . 1 . 1 136 136 ASP CB C 13 45.68200429 . . . . . . . . 163 D CB . 53206 1 778 . 1 . 1 136 136 ASP CG C 13 180.1325202 . . . . . . . . 163 D CG . 53206 1 779 . 1 . 1 136 136 ASP N N 15 127.8770099 . . . . . . . . 163 D N . 53206 1 780 . 1 . 1 137 137 ARG C C 13 172.1698222 . . . . . . . . 164 R C . 53206 1 781 . 1 . 1 137 137 ARG CA C 13 54.73699642 . . . . . . . . 164 R CA . 53206 1 782 . 1 . 1 137 137 ARG CB C 13 34.37065315 . . . . . . . . 164 R CB . 53206 1 783 . 1 . 1 137 137 ARG CG C 13 27.759472 . . . . . . . . 164 R CG . 53206 1 784 . 1 . 1 137 137 ARG CD C 13 42.53011362 . . . . . . . . 164 R CD . 53206 1 785 . 1 . 1 137 137 ARG CZ C 13 161.1748592 . . . . . . . . 164 R CZ . 53206 1 786 . 1 . 1 137 137 ARG N N 15 124.8768522 . . . . . . . . 164 R N . 53206 1 787 . 1 . 1 137 137 ARG NE N 15 82.62457372 . . . . . . . . 164 R NE . 53206 1 788 . 1 . 1 137 137 ARG NH1 N 15 74.92012467 . . . . . . . . 164 R NH1 . 53206 1 789 . 1 . 1 138 138 THR C C 13 175.4164521 . . . . . . . . 165 T C . 53206 1 790 . 1 . 1 138 138 THR CA C 13 59.15270539 . . . . . . . . 165 T CA . 53206 1 791 . 1 . 1 138 138 THR CB C 13 70.33865875 . . . . . . . . 165 T CB . 53206 1 792 . 1 . 1 138 138 THR CG2 C 13 22.42938253 . . . . . . . . 165 T CG . 53206 1 793 . 1 . 1 138 138 THR N N 15 101.7206903 . . . . . . . . 165 T N . 53206 1 794 . 1 . 1 139 139 GLU C C 13 177.4688495 . . . . . . . . 166 E C . 53206 1 795 . 1 . 1 139 139 GLU CA C 13 53.70368376 . . . . . . . . 166 E CA . 53206 1 796 . 1 . 1 139 139 GLU CB C 13 27.21783459 . . . . . . . . 166 E CB . 53206 1 797 . 1 . 1 139 139 GLU CG C 13 30.45271191 . . . . . . . . 166 E CG . 53206 1 798 . 1 . 1 139 139 GLU CD C 13 179.0976009 . . . . . . . . 166 E CD . 53206 1 799 . 1 . 1 139 139 GLU N N 15 115.596497 . . . . . . . . 166 E N . 53206 1 800 . 1 . 1 140 140 PRO C C 13 178.0447819 . . . . . . . . 167 P C . 53206 1 801 . 1 . 1 140 140 PRO CA C 13 63.97077379 . . . . . . . . 167 P CA . 53206 1 802 . 1 . 1 140 140 PRO CB C 13 33.65362518 . . . . . . . . 167 P CB . 53206 1 803 . 1 . 1 140 140 PRO CG C 13 24.1889921 . . . . . . . . 167 P CG . 53206 1 804 . 1 . 1 140 140 PRO CD C 13 49.44815835 . . . . . . . . 167 P CD . 53206 1 805 . 1 . 1 140 140 PRO N N 15 133.0499242 . . . . . . . . 167 P N . 53206 1 806 . 1 . 1 141 141 THR C C 13 174.6350588 . . . . . . . . 168 T C . 53206 1 807 . 1 . 1 141 141 THR CA C 13 65.69740774 . . . . . . . . 168 T CA . 53206 1 808 . 1 . 1 141 141 THR CB C 13 68.64320458 . . . . . . . . 168 T CB . 53206 1 809 . 1 . 1 141 141 THR CG2 C 13 22.17983153 . . . . . . . . 168 T CG . 53206 1 810 . 1 . 1 141 141 THR N N 15 119.6575512 . . . . . . . . 168 T N . 53206 1 811 . 1 . 1 142 142 LEU C C 13 176.9425568 . . . . . . . . 169 L C . 53206 1 812 . 1 . 1 142 142 LEU CA C 13 57.1727831 . . . . . . . . 169 L CA . 53206 1 813 . 1 . 1 142 142 LEU CB C 13 40.71948816 . . . . . . . . 169 L CB . 53206 1 814 . 1 . 1 142 142 LEU CG C 13 27.18703352 . . . . . . . . 169 L CG . 53206 1 815 . 1 . 1 142 142 LEU CD1 C 13 25.86755131 . . . . . . . . 169 L CD1 . 53206 1 816 . 1 . 1 142 142 LEU N N 15 114.829173 . . . . . . . . 169 L N . 53206 1 817 . 1 . 1 143 143 ASN C C 13 174.2229488 . . . . . . . . 170 N C . 53206 1 818 . 1 . 1 143 143 ASN CA C 13 53.4946982 . . . . . . . . 170 N CA . 53206 1 819 . 1 . 1 143 143 ASN CB C 13 40.80523411 . . . . . . . . 170 N CB . 53206 1 820 . 1 . 1 143 143 ASN CG C 13 176.8709695 . . . . . . . . 170 N CG . 53206 1 821 . 1 . 1 143 143 ASN N N 15 119.235375 . . . . . . . . 170 N N . 53206 1 822 . 1 . 1 143 143 ASN ND2 N 15 118.0807195 . . . . . . . . 170 N ND2 . 53206 1 823 . 1 . 1 144 144 THR C C 13 175.27907 . . . . . . . . 171 T C . 53206 1 824 . 1 . 1 144 144 THR CA C 13 66.26312921 . . . . . . . . 171 T CA . 53206 1 825 . 1 . 1 144 144 THR CB C 13 69.49427914 . . . . . . . . 171 T CB . 53206 1 826 . 1 . 1 144 144 THR CG2 C 13 22.24279335 . . . . . . . . 171 T CG . 53206 1 827 . 1 . 1 144 144 THR N N 15 110.8448087 . . . . . . . . 171 T N . 53206 1 828 . 1 . 1 145 145 ALA C C 13 174.2576306 . . . . . . . . 172 A C . 53206 1 829 . 1 . 1 145 145 ALA CA C 13 52.0085258 . . . . . . . . 172 A CA . 53206 1 830 . 1 . 1 145 145 ALA CB C 13 18.25648437 . . . . . . . . 172 A CB . 53206 1 831 . 1 . 1 145 145 ALA N N 15 122.0248238 . . . . . . . . 172 A N . 53206 1 832 . 1 . 1 146 146 ILE C C 13 176.4428347 . . . . . . . . 173 I C . 53206 1 833 . 1 . 1 146 146 ILE CA C 13 59.84668559 . . . . . . . . 173 I CA . 53206 1 834 . 1 . 1 146 146 ILE CB C 13 38.57223575 . . . . . . . . 173 I CB . 53206 1 835 . 1 . 1 146 146 ILE CG1 C 13 28.83865751 . . . . . . . . 173 I CG1 . 53206 1 836 . 1 . 1 146 146 ILE CG2 C 13 17.42992989 . . . . . . . . 173 I CG2 . 53206 1 837 . 1 . 1 146 146 ILE CD1 C 13 13.84647081 . . . . . . . . 173 I CD1 . 53206 1 838 . 1 . 1 146 146 ILE N N 15 119.4646802 . . . . . . . . 173 I N . 53206 1 839 . 1 . 1 147 147 PRO C C 13 177.748606 . . . . . . . . 174 P C . 53206 1 840 . 1 . 1 147 147 PRO CA C 13 65.8038878 . . . . . . . . 174 P CA . 53206 1 841 . 1 . 1 147 147 PRO CB C 13 32.17396494 . . . . . . . . 174 P CB . 53206 1 842 . 1 . 1 147 147 PRO CG C 13 28.40121087 . . . . . . . . 174 P CG . 53206 1 843 . 1 . 1 147 147 PRO CD C 13 51.15072033 . . . . . . . . 174 P CD . 53206 1 844 . 1 . 1 147 147 PRO N N 15 133.0778811 . . . . . . . . 174 P N . 53206 1 845 . 1 . 1 148 148 GLY C C 13 173.2361849 . . . . . . . . 175 G C . 53206 1 846 . 1 . 1 148 148 GLY CA C 13 45.87514534 . . . . . . . . 175 G CA . 53206 1 847 . 1 . 1 148 148 GLY N N 15 111.0264304 . . . . . . . . 175 G N . 53206 1 848 . 1 . 1 149 149 ASP C C 13 175.7005204 . . . . . . . . 176 D C . 53206 1 849 . 1 . 1 149 149 ASP CA C 13 49.99783528 . . . . . . . . 176 D CA . 53206 1 850 . 1 . 1 149 149 ASP CB C 13 42.64488159 . . . . . . . . 176 D CB . 53206 1 851 . 1 . 1 149 149 ASP CG C 13 179.4758962 . . . . . . . . 176 D CG . 53206 1 852 . 1 . 1 149 149 ASP N N 15 122.3558732 . . . . . . . . 176 D N . 53206 1 853 . 1 . 1 150 150 PRO C C 13 177.647171 . . . . . . . . 177 P C . 53206 1 854 . 1 . 1 150 150 PRO CA C 13 63.03155639 . . . . . . . . 177 P CA . 53206 1 855 . 1 . 1 150 150 PRO CB C 13 31.75309314 . . . . . . . . 177 P CB . 53206 1 856 . 1 . 1 150 150 PRO CG C 13 25.94523571 . . . . . . . . 177 P CG . 53206 1 857 . 1 . 1 150 150 PRO CD C 13 50.44356844 . . . . . . . . 177 P CD . 53206 1 858 . 1 . 1 150 150 PRO N N 15 139.8351239 . . . . . . . . 177 P N . 53206 1 859 . 1 . 1 151 151 ARG C C 13 177.4895058 . . . . . . . . 178 R C . 53206 1 860 . 1 . 1 151 151 ARG CA C 13 56.9203372 . . . . . . . . 178 R CA . 53206 1 861 . 1 . 1 151 151 ARG CB C 13 30.01356635 . . . . . . . . 178 R CB . 53206 1 862 . 1 . 1 151 151 ARG CG C 13 26.60565482 . . . . . . . . 178 R CG . 53206 1 863 . 1 . 1 151 151 ARG CD C 13 44.03484688 . . . . . . . . 178 R CD . 53206 1 864 . 1 . 1 151 151 ARG CZ C 13 160.7069169 . . . . . . . . 178 R CZ . 53206 1 865 . 1 . 1 151 151 ARG N N 15 124.3186418 . . . . . . . . 178 R N . 53206 1 866 . 1 . 1 151 151 ARG NE N 15 83.94183579 . . . . . . . . 178 R NE . 53206 1 867 . 1 . 1 151 151 ARG NH1 N 15 70.69299659 . . . . . . . . 178 R NH1 . 53206 1 868 . 1 . 1 152 152 ASP C C 13 178.1840455 . . . . . . . . 179 D C . 53206 1 869 . 1 . 1 152 152 ASP CA C 13 55.41068275 . . . . . . . . 179 D CA . 53206 1 870 . 1 . 1 152 152 ASP CB C 13 42.30157242 . . . . . . . . 179 D CB . 53206 1 871 . 1 . 1 152 152 ASP CG C 13 180.0893825 . . . . . . . . 179 D CG . 53206 1 872 . 1 . 1 152 152 ASP N N 15 116.9889437 . . . . . . . . 179 D N . 53206 1 873 . 1 . 1 153 153 THR C C 13 173.628764 . . . . . . . . 180 T C . 53206 1 874 . 1 . 1 153 153 THR CA C 13 59.4746236 . . . . . . . . 180 T CA . 53206 1 875 . 1 . 1 153 153 THR CB C 13 75.378067 . . . . . . . . 180 T CB . 53206 1 876 . 1 . 1 153 153 THR CG2 C 13 19.13918352 . . . . . . . . 180 T CG . 53206 1 877 . 1 . 1 153 153 THR N N 15 105.309452 . . . . . . . . 180 T N . 53206 1 878 . 1 . 1 154 154 THR C C 13 172.9733569 . . . . . . . . 181 T C . 53206 1 879 . 1 . 1 154 154 THR CA C 13 59.59385083 . . . . . . . . 181 T CA . 53206 1 880 . 1 . 1 154 154 THR CB C 13 69.74174063 . . . . . . . . 181 T CB . 53206 1 881 . 1 . 1 154 154 THR CG2 C 13 21.54668742 . . . . . . . . 181 T CG . 53206 1 882 . 1 . 1 154 154 THR N N 15 109.7819151 . . . . . . . . 181 T N . 53206 1 883 . 1 . 1 155 155 THR C C 13 173.9669092 . . . . . . . . 182 T C . 53206 1 884 . 1 . 1 155 155 THR CA C 13 57.42572992 . . . . . . . . 182 T CA . 53206 1 885 . 1 . 1 155 155 THR CB C 13 68.94055328 . . . . . . . . 182 T CB . 53206 1 886 . 1 . 1 155 155 THR CG2 C 13 21.56228635 . . . . . . . . 182 T CG . 53206 1 887 . 1 . 1 155 155 THR N N 15 111.8263582 . . . . . . . . 182 T N . 53206 1 888 . 1 . 1 156 156 PRO C C 13 176.9475174 . . . . . . . . 183 P C . 53206 1 889 . 1 . 1 156 156 PRO CA C 13 64.52180905 . . . . . . . . 183 P CA . 53206 1 890 . 1 . 1 156 156 PRO CB C 13 31.67679778 . . . . . . . . 183 P CB . 53206 1 891 . 1 . 1 156 156 PRO CG C 13 27.67330777 . . . . . . . . 183 P CG . 53206 1 892 . 1 . 1 156 156 PRO CD C 13 50.23336125 . . . . . . . . 183 P CD . 53206 1 893 . 1 . 1 156 156 PRO N N 15 145.553445 . . . . . . . . 183 P N . 53206 1 894 . 1 . 1 157 157 LEU C C 13 177.9232099 . . . . . . . . 184 L C . 53206 1 895 . 1 . 1 157 157 LEU CA C 13 58.02348377 . . . . . . . . 184 L CA . 53206 1 896 . 1 . 1 157 157 LEU CB C 13 41.74292385 . . . . . . . . 184 L CB . 53206 1 897 . 1 . 1 157 157 LEU CG C 13 27.14004404 . . . . . . . . 184 L CG . 53206 1 898 . 1 . 1 157 157 LEU CD1 C 13 23.09983091 . . . . . . . . 184 L CD1 . 53206 1 899 . 1 . 1 157 157 LEU N N 15 114.5819802 . . . . . . . . 184 L N . 53206 1 900 . 1 . 1 158 158 ALA C C 13 180.6112597 . . . . . . . . 185 A C . 53206 1 901 . 1 . 1 158 158 ALA CA C 13 55.06630546 . . . . . . . . 185 A CA . 53206 1 902 . 1 . 1 158 158 ALA CB C 13 18.61926049 . . . . . . . . 185 A CB . 53206 1 903 . 1 . 1 158 158 ALA N N 15 120.4484999 . . . . . . . . 185 A N . 53206 1 904 . 1 . 1 159 159 MET C C 13 177.4519228 . . . . . . . . 186 M C . 53206 1 905 . 1 . 1 159 159 MET CA C 13 56.59168094 . . . . . . . . 186 M CA . 53206 1 906 . 1 . 1 159 159 MET CB C 13 33.11316973 . . . . . . . . 186 M CB . 53206 1 907 . 1 . 1 159 159 MET CG C 13 33.83408104 . . . . . . . . 186 M CG . 53206 1 908 . 1 . 1 159 159 MET N N 15 114.7113915 . . . . . . . . 186 M N . 53206 1 909 . 1 . 1 160 160 ALA C C 13 178.9884131 . . . . . . . . 187 A C . 53206 1 910 . 1 . 1 160 160 ALA CA C 13 55.3875593 . . . . . . . . 187 A CA . 53206 1 911 . 1 . 1 160 160 ALA CB C 13 17.54705749 . . . . . . . . 187 A CB . 53206 1 912 . 1 . 1 160 160 ALA N N 15 123.6336565 . . . . . . . . 187 A N . 53206 1 913 . 1 . 1 161 161 GLN C C 13 179.4500663 . . . . . . . . 188 Q C . 53206 1 914 . 1 . 1 161 161 GLN CA C 13 59.650269 . . . . . . . . 188 Q CA . 53206 1 915 . 1 . 1 161 161 GLN CB C 13 28.34281059 . . . . . . . . 188 Q CB . 53206 1 916 . 1 . 1 161 161 GLN CG C 13 34.03398398 . . . . . . . . 188 Q CG . 53206 1 917 . 1 . 1 161 161 GLN CD C 13 179.9516499 . . . . . . . . 188 Q CD . 53206 1 918 . 1 . 1 161 161 GLN N N 15 116.8660844 . . . . . . . . 188 Q N . 53206 1 919 . 1 . 1 161 161 GLN NE2 N 15 110.2474805 . . . . . . . . 188 Q NE2 . 53206 1 920 . 1 . 1 162 162 THR C C 13 175.8934746 . . . . . . . . 189 T C . 53206 1 921 . 1 . 1 162 162 THR CA C 13 66.49074691 . . . . . . . . 189 T CA . 53206 1 922 . 1 . 1 162 162 THR CB C 13 67.13790805 . . . . . . . . 189 T CB . 53206 1 923 . 1 . 1 162 162 THR CG2 C 13 24.50368583 . . . . . . . . 189 T CG . 53206 1 924 . 1 . 1 162 162 THR N N 15 119.0288791 . . . . . . . . 189 T N . 53206 1 925 . 1 . 1 163 163 LEU C C 13 179.805252 . . . . . . . . 190 L C . 53206 1 926 . 1 . 1 163 163 LEU CA C 13 58.00142821 . . . . . . . . 190 L CA . 53206 1 927 . 1 . 1 163 163 LEU CB C 13 41.6941997 . . . . . . . . 190 L CB . 53206 1 928 . 1 . 1 163 163 LEU CG C 13 26.22734026 . . . . . . . . 190 L CG . 53206 1 929 . 1 . 1 163 163 LEU CD1 C 13 23.53946795 . . . . . . . . 190 L CD1 . 53206 1 930 . 1 . 1 163 163 LEU N N 15 123.0449195 . . . . . . . . 190 L N . 53206 1 931 . 1 . 1 164 164 LYS C C 13 177.3881114 . . . . . . . . 191 K C . 53206 1 932 . 1 . 1 164 164 LYS CA C 13 60.39662326 . . . . . . . . 191 K CA . 53206 1 933 . 1 . 1 164 164 LYS CB C 13 32.23480934 . . . . . . . . 191 K CB . 53206 1 934 . 1 . 1 164 164 LYS CG C 13 24.84587926 . . . . . . . . 191 K CG . 53206 1 935 . 1 . 1 164 164 LYS CD C 13 29.63646953 . . . . . . . . 191 K CD . 53206 1 936 . 1 . 1 164 164 LYS CE C 13 41.91116404 . . . . . . . . 191 K CE . 53206 1 937 . 1 . 1 164 164 LYS N N 15 121.69469 . . . . . . . . 191 K N . 53206 1 938 . 1 . 1 164 164 LYS NZ N 15 32.53040874 . . . . . . . . 191 K NZ . 53206 1 939 . 1 . 1 165 165 ASN C C 13 177.1924753 . . . . . . . . 192 N C . 53206 1 940 . 1 . 1 165 165 ASN CA C 13 56.31578621 . . . . . . . . 192 N CA . 53206 1 941 . 1 . 1 165 165 ASN CB C 13 38.00500609 . . . . . . . . 192 N CB . 53206 1 942 . 1 . 1 165 165 ASN CG C 13 175.4181604 . . . . . . . . 192 N CG . 53206 1 943 . 1 . 1 165 165 ASN N N 15 119.2392896 . . . . . . . . 192 N N . 53206 1 944 . 1 . 1 165 165 ASN ND2 N 15 112.4352949 . . . . . . . . 192 N ND2 . 53206 1 945 . 1 . 1 166 166 LEU C C 13 177.4489754 . . . . . . . . 193 L C . 53206 1 946 . 1 . 1 166 166 LEU CA C 13 57.94439121 . . . . . . . . 193 L CA . 53206 1 947 . 1 . 1 166 166 LEU CB C 13 44.26602937 . . . . . . . . 193 L CB . 53206 1 948 . 1 . 1 166 166 LEU CG C 13 25.58108737 . . . . . . . . 193 L CG . 53206 1 949 . 1 . 1 166 166 LEU CD1 C 13 23.59718289 . . . . . . . . 193 L CD1 . 53206 1 950 . 1 . 1 166 166 LEU N N 15 115.0873857 . . . . . . . . 193 L N . 53206 1 951 . 1 . 1 167 167 THR C C 13 174.9666538 . . . . . . . . 194 T C . 53206 1 952 . 1 . 1 167 167 THR CA C 13 63.25771253 . . . . . . . . 194 T CA . 53206 1 953 . 1 . 1 167 167 THR CB C 13 70.55524627 . . . . . . . . 194 T CB . 53206 1 954 . 1 . 1 167 167 THR CG2 C 13 22.95912794 . . . . . . . . 194 T CG . 53206 1 955 . 1 . 1 167 167 THR N N 15 104.068165 . . . . . . . . 194 T N . 53206 1 956 . 1 . 1 168 168 LEU C C 13 178.1746118 . . . . . . . . 195 L C . 53206 1 957 . 1 . 1 168 168 LEU CA C 13 54.69014128 . . . . . . . . 195 L CA . 53206 1 958 . 1 . 1 168 168 LEU CB C 13 44.95923704 . . . . . . . . 195 L CB . 53206 1 959 . 1 . 1 168 168 LEU CG C 13 25.76937484 . . . . . . . . 195 L CG . 53206 1 960 . 1 . 1 168 168 LEU CD1 C 13 22.190838 . . . . . . . . 195 L CD1 . 53206 1 961 . 1 . 1 168 168 LEU N N 15 119.8628193 . . . . . . . . 195 L N . 53206 1 962 . 1 . 1 169 169 GLY C C 13 174.0179586 . . . . . . . . 196 G C . 53206 1 963 . 1 . 1 169 169 GLY CA C 13 45.16442288 . . . . . . . . 196 G CA . 53206 1 964 . 1 . 1 169 169 GLY N N 15 110.6819002 . . . . . . . . 196 G N . 53206 1 965 . 1 . 1 170 170 LYS C C 13 176.083975 . . . . . . . . 197 K C . 53206 1 966 . 1 . 1 170 170 LYS CA C 13 55.47786998 . . . . . . . . 197 K CA . 53206 1 967 . 1 . 1 170 170 LYS CB C 13 33.65262592 . . . . . . . . 197 K CB . 53206 1 968 . 1 . 1 170 170 LYS CG C 13 24.65484949 . . . . . . . . 197 K CG . 53206 1 969 . 1 . 1 170 170 LYS CD C 13 30.00275482 . . . . . . . . 197 K CD . 53206 1 970 . 1 . 1 170 170 LYS CE C 13 42.12300413 . . . . . . . . 197 K CE . 53206 1 971 . 1 . 1 170 170 LYS N N 15 118.1386521 . . . . . . . . 197 K N . 53206 1 972 . 1 . 1 170 170 LYS NZ N 15 33.04384337 . . . . . . . . 197 K NZ . 53206 1 973 . 1 . 1 171 171 ALA C C 13 177.4168866 . . . . . . . . 198 A C . 53206 1 974 . 1 . 1 171 171 ALA CA C 13 55.51401284 . . . . . . . . 198 A CA . 53206 1 975 . 1 . 1 171 171 ALA CB C 13 20.74589994 . . . . . . . . 198 A CB . 53206 1 976 . 1 . 1 171 171 ALA N N 15 122.8495656 . . . . . . . . 198 A N . 53206 1 977 . 1 . 1 172 172 LEU C C 13 175.4156773 . . . . . . . . 199 L C . 53206 1 978 . 1 . 1 172 172 LEU CA C 13 51.85744867 . . . . . . . . 199 L CA . 53206 1 979 . 1 . 1 172 172 LEU CB C 13 44.94900657 . . . . . . . . 199 L CB . 53206 1 980 . 1 . 1 172 172 LEU CG C 13 27.2632292 . . . . . . . . 199 L CG . 53206 1 981 . 1 . 1 172 172 LEU CD1 C 13 26.71089748 . . . . . . . . 199 L CD1 . 53206 1 982 . 1 . 1 172 172 LEU CD2 C 13 23.27378125 . . . . . . . . 199 L CD2 . 53206 1 983 . 1 . 1 172 172 LEU N N 15 117.0624556 . . . . . . . . 199 L N . 53206 1 984 . 1 . 1 173 173 ALA C C 13 177.402637 . . . . . . . . 200 A C . 53206 1 985 . 1 . 1 173 173 ALA CA C 13 51.51562854 . . . . . . . . 200 A CA . 53206 1 986 . 1 . 1 173 173 ALA CB C 13 18.31442504 . . . . . . . . 200 A CB . 53206 1 987 . 1 . 1 173 173 ALA N N 15 123.3241797 . . . . . . . . 200 A N . 53206 1 988 . 1 . 1 174 174 GLU C C 13 179.3105861 . . . . . . . . 201 E C . 53206 1 989 . 1 . 1 174 174 GLU CA C 13 59.9827526 . . . . . . . . 201 E CA . 53206 1 990 . 1 . 1 174 174 GLU CB C 13 31.5232265 . . . . . . . . 201 E CB . 53206 1 991 . 1 . 1 174 174 GLU CG C 13 37.34714435 . . . . . . . . 201 E CG . 53206 1 992 . 1 . 1 174 174 GLU N N 15 117.7019799 . . . . . . . . 201 E N . 53206 1 993 . 1 . 1 175 175 THR C C 13 175.8057401 . . . . . . . . 202 T C . 53206 1 994 . 1 . 1 175 175 THR CA C 13 67.0259328 . . . . . . . . 202 T CA . 53206 1 995 . 1 . 1 175 175 THR CB C 13 68.17078125 . . . . . . . . 202 T CB . 53206 1 996 . 1 . 1 175 175 THR CG2 C 13 22.07605222 . . . . . . . . 202 T CG . 53206 1 997 . 1 . 1 175 175 THR N N 15 115.9460023 . . . . . . . . 202 T N . 53206 1 998 . 1 . 1 176 176 GLN C C 13 176.3539442 . . . . . . . . 203 Q C . 53206 1 999 . 1 . 1 176 176 GLN CA C 13 61.48984633 . . . . . . . . 203 Q CA . 53206 1 1000 . 1 . 1 176 176 GLN CB C 13 27.58525664 . . . . . . . . 203 Q CB . 53206 1 1001 . 1 . 1 176 176 GLN CG C 13 36.84771167 . . . . . . . . 203 Q CG . 53206 1 1002 . 1 . 1 176 176 GLN CD C 13 179.1857243 . . . . . . . . 203 Q CD . 53206 1 1003 . 1 . 1 176 176 GLN N N 15 125.3351954 . . . . . . . . 203 Q N . 53206 1 1004 . 1 . 1 176 176 GLN NE2 N 15 111.5949036 . . . . . . . . 203 Q NE2 . 53206 1 1005 . 1 . 1 177 177 ARG C C 13 178.2949429 . . . . . . . . 204 R C . 53206 1 1006 . 1 . 1 177 177 ARG CA C 13 59.75653059 . . . . . . . . 204 R CA . 53206 1 1007 . 1 . 1 177 177 ARG CB C 13 30.27173496 . . . . . . . . 204 R CB . 53206 1 1008 . 1 . 1 177 177 ARG N N 15 124.0672417 . . . . . . . . 204 R N . 53206 1 1009 . 1 . 1 178 178 ALA C C 13 180.5250651 . . . . . . . . 205 A C . 53206 1 1010 . 1 . 1 178 178 ALA CA C 13 54.55370016 . . . . . . . . 205 A CA . 53206 1 1011 . 1 . 1 178 178 ALA CB C 13 17.42542239 . . . . . . . . 205 A CB . 53206 1 1012 . 1 . 1 178 178 ALA N N 15 118.8323586 . . . . . . . . 205 A N . 53206 1 1013 . 1 . 1 179 179 GLN CA C 13 57.28658204 . . . . . . . . 206 Q CA . 53206 1 1014 . 1 . 1 179 179 GLN CB C 13 28.39242397 . . . . . . . . 206 Q CB . 53206 1 1015 . 1 . 1 179 179 GLN CG C 13 33.42627598 . . . . . . . . 206 Q CG . 53206 1 1016 . 1 . 1 179 179 GLN CD C 13 178.9935479 . . . . . . . . 206 Q CD . 53206 1 1017 . 1 . 1 179 179 GLN N N 15 119.1027535 . . . . . . . . 206 Q N . 53206 1 1018 . 1 . 1 179 179 GLN NE2 N 15 113.587033 . . . . . . . . 206 Q NE2 . 53206 1 1019 . 1 . 1 180 180 LEU C C 13 177.5170002 . . . . . . . . 207 L C . 53206 1 1020 . 1 . 1 180 180 LEU CA C 13 58.14796425 . . . . . . . . 207 L CA . 53206 1 1021 . 1 . 1 180 180 LEU CB C 13 40.48637313 . . . . . . . . 207 L CB . 53206 1 1022 . 1 . 1 180 180 LEU CG C 13 23.05957739 . . . . . . . . 207 L CG . 53206 1 1023 . 1 . 1 180 180 LEU CD1 C 13 28.14155557 . . . . . . . . 207 L CD1 . 53206 1 1024 . 1 . 1 180 180 LEU N N 15 121.8452875 . . . . . . . . 207 L N . 53206 1 1025 . 1 . 1 181 181 VAL C C 13 177.4394632 . . . . . . . . 208 V C . 53206 1 1026 . 1 . 1 181 181 VAL CA C 13 68.25007393 . . . . . . . . 208 V CA . 53206 1 1027 . 1 . 1 181 181 VAL CB C 13 31.54071399 . . . . . . . . 208 V CB . 53206 1 1028 . 1 . 1 181 181 VAL CG1 C 13 24.49089318 . . . . . . . . 208 V CG1 . 53206 1 1029 . 1 . 1 181 181 VAL CG2 C 13 22.4233726 . . . . . . . . 208 V CG2 . 53206 1 1030 . 1 . 1 181 181 VAL N N 15 117.8946189 . . . . . . . . 208 V N . 53206 1 1031 . 1 . 1 182 182 THR C C 13 177.7908985 . . . . . . . . 209 T C . 53206 1 1032 . 1 . 1 182 182 THR CA C 13 67.39304142 . . . . . . . . 209 T CA . 53206 1 1033 . 1 . 1 182 182 THR CB C 13 68.27962948 . . . . . . . . 209 T CB . 53206 1 1034 . 1 . 1 182 182 THR CG2 C 13 21.76837718 . . . . . . . . 209 T CG . 53206 1 1035 . 1 . 1 182 182 THR N N 15 118.6845373 . . . . . . . . 209 T N . 53206 1 1036 . 1 . 1 183 183 TRP C C 13 178.7352638 . . . . . . . . 210 W C . 53206 1 1037 . 1 . 1 183 183 TRP CA C 13 57.935673 . . . . . . . . 210 W CA . 53206 1 1038 . 1 . 1 183 183 TRP CB C 13 29.35961491 . . . . . . . . 210 W CB . 53206 1 1039 . 1 . 1 183 183 TRP CG C 13 112.8004701 . . . . . . . . 210 W CG . 53206 1 1040 . 1 . 1 183 183 TRP CD2 C 13 129.6057168 . . . . . . . . 210 W CD2 . 53206 1 1041 . 1 . 1 183 183 TRP CE2 C 13 139.6564874 . . . . . . . . 210 W CE2 . 53206 1 1042 . 1 . 1 183 183 TRP CZ2 C 13 115.5369717 . . . . . . . . 210 W CZ2 . 53206 1 1043 . 1 . 1 183 183 TRP CH2 C 13 122.9581605 . . . . . . . . 210 W CH2 . 53206 1 1044 . 1 . 1 183 183 TRP N N 15 121.664282 . . . . . . . . 210 W N . 53206 1 1045 . 1 . 1 184 184 LEU C C 13 181.6207095 . . . . . . . . 211 L C . 53206 1 1046 . 1 . 1 184 184 LEU CA C 13 57.93774382 . . . . . . . . 211 L CA . 53206 1 1047 . 1 . 1 184 184 LEU CB C 13 42.4980439 . . . . . . . . 211 L CB . 53206 1 1048 . 1 . 1 184 184 LEU CG C 13 26.78420951 . . . . . . . . 211 L CG . 53206 1 1049 . 1 . 1 184 184 LEU CD1 C 13 22.96727423 . . . . . . . . 211 L CD1 . 53206 1 1050 . 1 . 1 184 184 LEU N N 15 117.7579063 . . . . . . . . 211 L N . 53206 1 1051 . 1 . 1 185 185 LYS C C 13 178.156747 . . . . . . . . 212 K C . 53206 1 1052 . 1 . 1 185 185 LYS CA C 13 59.64053986 . . . . . . . . 212 K CA . 53206 1 1053 . 1 . 1 185 185 LYS CB C 13 33.26050119 . . . . . . . . 212 K CB . 53206 1 1054 . 1 . 1 185 185 LYS CG C 13 26.80042268 . . . . . . . . 212 K CG . 53206 1 1055 . 1 . 1 185 185 LYS CD C 13 30.2037299 . . . . . . . . 212 K CD . 53206 1 1056 . 1 . 1 185 185 LYS CE C 13 40.82741027 . . . . . . . . 212 K CE . 53206 1 1057 . 1 . 1 185 185 LYS N N 15 119.0223236 . . . . . . . . 212 K N . 53206 1 1058 . 1 . 1 185 185 LYS NZ N 15 32.43432911 . . . . . . . . 212 K NZ . 53206 1 1059 . 1 . 1 186 186 GLY C C 13 173.4341792 . . . . . . . . 213 G C . 53206 1 1060 . 1 . 1 186 186 GLY CA C 13 44.62290182 . . . . . . . . 213 G CA . 53206 1 1061 . 1 . 1 186 186 GLY N N 15 106.0073635 . . . . . . . . 213 G N . 53206 1 1062 . 1 . 1 187 187 ASN C C 13 177.4856803 . . . . . . . . 214 N C . 53206 1 1063 . 1 . 1 187 187 ASN CA C 13 55.75085182 . . . . . . . . 214 N CA . 53206 1 1064 . 1 . 1 187 187 ASN CB C 13 39.55331171 . . . . . . . . 214 N CB . 53206 1 1065 . 1 . 1 187 187 ASN CG C 13 176.6213788 . . . . . . . . 214 N CG . 53206 1 1066 . 1 . 1 187 187 ASN N N 15 117.0005034 . . . . . . . . 214 N N . 53206 1 1067 . 1 . 1 187 187 ASN ND2 N 15 110.6731849 . . . . . . . . 214 N ND2 . 53206 1 1068 . 1 . 1 188 188 THR C C 13 177.5667682 . . . . . . . . 215 T C . 53206 1 1069 . 1 . 1 188 188 THR CA C 13 62.77621053 . . . . . . . . 215 T CA . 53206 1 1070 . 1 . 1 188 188 THR CB C 13 71.08757695 . . . . . . . . 215 T CB . 53206 1 1071 . 1 . 1 188 188 THR CG2 C 13 20.80044291 . . . . . . . . 215 T CG . 53206 1 1072 . 1 . 1 188 188 THR N N 15 117.5960285 . . . . . . . . 215 T N . 53206 1 1073 . 1 . 1 189 189 THR C C 13 176.1917954 . . . . . . . . 216 T C . 53206 1 1074 . 1 . 1 189 189 THR CA C 13 62.92020858 . . . . . . . . 216 T CA . 53206 1 1075 . 1 . 1 189 189 THR CB C 13 69.50385893 . . . . . . . . 216 T CB . 53206 1 1076 . 1 . 1 189 189 THR CG2 C 13 21.10707244 . . . . . . . . 216 T CG . 53206 1 1077 . 1 . 1 189 189 THR N N 15 111.3317402 . . . . . . . . 216 T N . 53206 1 1078 . 1 . 1 190 190 GLY C C 13 177.4634715 . . . . . . . . 217 G C . 53206 1 1079 . 1 . 1 190 190 GLY CA C 13 46.68077635 . . . . . . . . 217 G CA . 53206 1 1080 . 1 . 1 190 190 GLY N N 15 110.9459368 . . . . . . . . 217 G N . 53206 1 1081 . 1 . 1 191 191 SER C C 13 173.6073558 . . . . . . . . 218 S C . 53206 1 1082 . 1 . 1 191 191 SER CA C 13 62.67849111 . . . . . . . . 218 S CA . 53206 1 1083 . 1 . 1 191 191 SER N N 15 117.5932919 . . . . . . . . 218 S N . 53206 1 1084 . 1 . 1 192 192 ALA C C 13 176.7225316 . . . . . . . . 219 A C . 53206 1 1085 . 1 . 1 192 192 ALA CA C 13 51.54102934 . . . . . . . . 219 A CA . 53206 1 1086 . 1 . 1 192 192 ALA CB C 13 19.88737624 . . . . . . . . 219 A CB . 53206 1 1087 . 1 . 1 192 192 ALA N N 15 120.6391204 . . . . . . . . 219 A N . 53206 1 1088 . 1 . 1 193 193 SER C C 13 173.4655024 . . . . . . . . 220 S C . 53206 1 1089 . 1 . 1 193 193 SER CA C 13 56.2306394 . . . . . . . . 220 S CA . 53206 1 1090 . 1 . 1 193 193 SER CB C 13 61.78342797 . . . . . . . . 220 S CB . 53206 1 1091 . 1 . 1 193 193 SER N N 15 114.8285547 . . . . . . . . 220 S N . 53206 1 1092 . 1 . 1 194 194 ILE C C 13 177.524417 . . . . . . . . 221 I C . 53206 1 1093 . 1 . 1 194 194 ILE CA C 13 67.05338233 . . . . . . . . 221 I CA . 53206 1 1094 . 1 . 1 194 194 ILE CB C 13 37.40302636 . . . . . . . . 221 I CB . 53206 1 1095 . 1 . 1 194 194 ILE CG1 C 13 31.42858672 . . . . . . . . 221 I CG1 . 53206 1 1096 . 1 . 1 194 194 ILE CG2 C 13 17.00669529 . . . . . . . . 221 I CG2 . 53206 1 1097 . 1 . 1 194 194 ILE CD1 C 13 14.58437013 . . . . . . . . 221 I CD1 . 53206 1 1098 . 1 . 1 194 194 ILE N N 15 124.5062325 . . . . . . . . 221 I N . 53206 1 1099 . 1 . 1 195 195 ARG C C 13 177.9495713 . . . . . . . . 222 R C . 53206 1 1100 . 1 . 1 195 195 ARG CA C 13 59.56270856 . . . . . . . . 222 R CA . 53206 1 1101 . 1 . 1 195 195 ARG CB C 13 31.01043351 . . . . . . . . 222 R CB . 53206 1 1102 . 1 . 1 195 195 ARG CD C 13 44.04299893 . . . . . . . . 222 R CD . 53206 1 1103 . 1 . 1 195 195 ARG CZ C 13 159.5051562 . . . . . . . . 222 R CZ . 53206 1 1104 . 1 . 1 195 195 ARG N N 15 114.734647 . . . . . . . . 222 R N . 53206 1 1105 . 1 . 1 195 195 ARG NE N 15 85.81463499 . . . . . . . . 222 R NE . 53206 1 1106 . 1 . 1 196 196 ALA C C 13 179.0992242 . . . . . . . . 223 A C . 53206 1 1107 . 1 . 1 196 196 ALA CA C 13 53.53150234 . . . . . . . . 223 A CA . 53206 1 1108 . 1 . 1 196 196 ALA CB C 13 17.30387044 . . . . . . . . 223 A CB . 53206 1 1109 . 1 . 1 196 196 ALA N N 15 118.4647895 . . . . . . . . 223 A N . 53206 1 1110 . 1 . 1 197 197 GLY C C 13 171.9443427 . . . . . . . . 224 G C . 53206 1 1111 . 1 . 1 197 197 GLY CA C 13 44.54021095 . . . . . . . . 224 G CA . 53206 1 1112 . 1 . 1 197 197 GLY N N 15 106.2734229 . . . . . . . . 224 G N . 53206 1 1113 . 1 . 1 198 198 LEU C C 13 173.9683024 . . . . . . . . 225 L C . 53206 1 1114 . 1 . 1 198 198 LEU CA C 13 51.24059476 . . . . . . . . 225 L CA . 53206 1 1115 . 1 . 1 198 198 LEU CB C 13 42.16189964 . . . . . . . . 225 L CB . 53206 1 1116 . 1 . 1 198 198 LEU CG C 13 28.41967313 . . . . . . . . 225 L CG . 53206 1 1117 . 1 . 1 198 198 LEU CD1 C 13 25.09386507 . . . . . . . . 225 L CD1 . 53206 1 1118 . 1 . 1 198 198 LEU CD2 C 13 23.71913656 . . . . . . . . 225 L CD2 . 53206 1 1119 . 1 . 1 198 198 LEU N N 15 116.9604956 . . . . . . . . 225 L N . 53206 1 1120 . 1 . 1 199 199 PRO C C 13 178.5125885 . . . . . . . . 226 P C . 53206 1 1121 . 1 . 1 199 199 PRO CA C 13 62.68696984 . . . . . . . . 226 P CA . 53206 1 1122 . 1 . 1 199 199 PRO CB C 13 31.75792495 . . . . . . . . 226 P CB . 53206 1 1123 . 1 . 1 199 199 PRO CG C 13 28.12072575 . . . . . . . . 226 P CG . 53206 1 1124 . 1 . 1 199 199 PRO CD C 13 49.18197528 . . . . . . . . 226 P CD . 53206 1 1125 . 1 . 1 199 199 PRO N N 15 135.1828017 . . . . . . . . 226 P N . 53206 1 1126 . 1 . 1 200 200 LYS C C 13 176.7756791 . . . . . . . . 227 K C . 53206 1 1127 . 1 . 1 200 200 LYS CA C 13 58.38187137 . . . . . . . . 227 K CA . 53206 1 1128 . 1 . 1 200 200 LYS CB C 13 32.19134045 . . . . . . . . 227 K CB . 53206 1 1129 . 1 . 1 200 200 LYS CG C 13 23.56530185 . . . . . . . . 227 K CG . 53206 1 1130 . 1 . 1 200 200 LYS CD C 13 29.29144784 . . . . . . . . 227 K CD . 53206 1 1131 . 1 . 1 200 200 LYS N N 15 123.6350056 . . . . . . . . 227 K N . 53206 1 1132 . 1 . 1 200 200 LYS NZ N 15 33.18896925 . . . . . . . . 227 K NZ . 53206 1 1133 . 1 . 1 201 201 SER C C 13 175.6656565 . . . . . . . . 228 S C . 53206 1 1134 . 1 . 1 201 201 SER CA C 13 58.45364339 . . . . . . . . 228 S CA . 53206 1 1135 . 1 . 1 201 201 SER CB C 13 63.70273792 . . . . . . . . 228 S CB . 53206 1 1136 . 1 . 1 201 201 SER N N 15 109.4201397 . . . . . . . . 228 S N . 53206 1 1137 . 1 . 1 202 202 TRP C C 13 175.0045242 . . . . . . . . 229 W C . 53206 1 1138 . 1 . 1 202 202 TRP CA C 13 56.31242498 . . . . . . . . 229 W CA . 53206 1 1139 . 1 . 1 202 202 TRP CB C 13 28.51593778 . . . . . . . . 229 W CB . 53206 1 1140 . 1 . 1 202 202 TRP CG C 13 113.8386202 . . . . . . . . 229 W CG . 53206 1 1141 . 1 . 1 202 202 TRP CD2 C 13 129.9050905 . . . . . . . . 229 W CD2 . 53206 1 1142 . 1 . 1 202 202 TRP CE2 C 13 139.6603448 . . . . . . . . 229 W CE2 . 53206 1 1143 . 1 . 1 202 202 TRP CZ2 C 13 114.4350128 . . . . . . . . 229 W CZ2 . 53206 1 1144 . 1 . 1 202 202 TRP CH2 C 13 124.5471201 . . . . . . . . 229 W CH2 . 53206 1 1145 . 1 . 1 202 202 TRP N N 15 123.5523027 . . . . . . . . 229 W N . 53206 1 1146 . 1 . 1 203 203 VAL C C 13 175.0466964 . . . . . . . . 230 V C . 53206 1 1147 . 1 . 1 203 203 VAL CA C 13 62.44849789 . . . . . . . . 230 V CA . 53206 1 1148 . 1 . 1 203 203 VAL CB C 13 33.04557775 . . . . . . . . 230 V CB . 53206 1 1149 . 1 . 1 203 203 VAL CG1 C 13 22.17024994 . . . . . . . . 230 V CG1 . 53206 1 1150 . 1 . 1 203 203 VAL CG2 C 13 21.19238632 . . . . . . . . 230 V CG2 . 53206 1 1151 . 1 . 1 203 203 VAL N N 15 124.8323207 . . . . . . . . 230 V N . 53206 1 1152 . 1 . 1 204 204 VAL C C 13 175.0547652 . . . . . . . . 231 V C . 53206 1 1153 . 1 . 1 204 204 VAL CA C 13 60.83903103 . . . . . . . . 231 V CA . 53206 1 1154 . 1 . 1 204 204 VAL CB C 13 36.07124905 . . . . . . . . 231 V CB . 53206 1 1155 . 1 . 1 204 204 VAL CG1 C 13 23.25855692 . . . . . . . . 231 V CG1 . 53206 1 1156 . 1 . 1 204 204 VAL CG2 C 13 22.28140479 . . . . . . . . 231 V CG2 . 53206 1 1157 . 1 . 1 204 204 VAL N N 15 126.8844183 . . . . . . . . 231 V N . 53206 1 1158 . 1 . 1 205 205 GLY C C 13 171.269708 . . . . . . . . 232 G C . 53206 1 1159 . 1 . 1 205 205 GLY CA C 13 44.77353581 . . . . . . . . 232 G CA . 53206 1 1160 . 1 . 1 205 205 GLY N N 15 113.0921378 . . . . . . . . 232 G N . 53206 1 1161 . 1 . 1 206 206 ASP C C 13 170.9167663 . . . . . . . . 233 D C . 53206 1 1162 . 1 . 1 206 206 ASP CA C 13 52.71016036 . . . . . . . . 233 D CA . 53206 1 1163 . 1 . 1 206 206 ASP CB C 13 44.24643335 . . . . . . . . 233 D CB . 53206 1 1164 . 1 . 1 206 206 ASP CG C 13 180.6778984 . . . . . . . . 233 D CG . 53206 1 1165 . 1 . 1 206 206 ASP N N 15 123.3225399 . . . . . . . . 233 D N . 53206 1 1166 . 1 . 1 207 207 LYS C C 13 174.4445698 . . . . . . . . 234 K C . 53206 1 1167 . 1 . 1 207 207 LYS CA C 13 54.9700524 . . . . . . . . 234 K CA . 53206 1 1168 . 1 . 1 207 207 LYS CB C 13 34.80242454 . . . . . . . . 234 K CB . 53206 1 1169 . 1 . 1 207 207 LYS CG C 13 25.79191071 . . . . . . . . 234 K CG . 53206 1 1170 . 1 . 1 207 207 LYS CD C 13 29.20061646 . . . . . . . . 234 K CD . 53206 1 1171 . 1 . 1 207 207 LYS CE C 13 41.94375763 . . . . . . . . 234 K CE . 53206 1 1172 . 1 . 1 207 207 LYS N N 15 116.3294921 . . . . . . . . 234 K N . 53206 1 1173 . 1 . 1 207 207 LYS NZ N 15 30.79577962 . . . . . . . . 234 K NZ . 53206 1 1174 . 1 . 1 208 208 THR C C 13 177.2428797 . . . . . . . . 235 T C . 53206 1 1175 . 1 . 1 208 208 THR CA C 13 60.68462927 . . . . . . . . 235 T CA . 53206 1 1176 . 1 . 1 208 208 THR CB C 13 72.59188915 . . . . . . . . 235 T CB . 53206 1 1177 . 1 . 1 208 208 THR CG2 C 13 23.0403505 . . . . . . . . 235 T CG . 53206 1 1178 . 1 . 1 208 208 THR N N 15 113.9254782 . . . . . . . . 235 T N . 53206 1 1179 . 1 . 1 209 209 GLY C C 13 169.9849315 . . . . . . . . 236 G C . 53206 1 1180 . 1 . 1 209 209 GLY CA C 13 48.4939257 . . . . . . . . 236 G CA . 53206 1 1181 . 1 . 1 209 209 GLY N N 15 105.1918216 . . . . . . . . 236 G N . 53206 1 1182 . 1 . 1 210 210 SER C C 13 172.1134063 . . . . . . . . 237 S C . 53206 1 1183 . 1 . 1 210 210 SER CA C 13 57.44481513 . . . . . . . . 237 S CA . 53206 1 1184 . 1 . 1 210 210 SER CB C 13 65.9642411 . . . . . . . . 237 S CB . 53206 1 1185 . 1 . 1 210 210 SER N N 15 116.267646 . . . . . . . . 237 S N . 53206 1 1186 . 1 . 1 211 211 GLY CA C 13 45.46787806 . . . . . . . . 238 G CA . 53206 1 1187 . 1 . 1 211 211 GLY N N 15 107.1474124 . . . . . . . . 238 G N . 53206 1 1188 . 1 . 1 212 212 ASP C C 13 175.0984682 . . . . . . . . 240 D C . 53206 1 1189 . 1 . 1 212 212 ASP CA C 13 54.88207619 . . . . . . . . 240 D CA . 53206 1 1190 . 1 . 1 212 212 ASP CB C 13 41.04033097 . . . . . . . . 240 D CB . 53206 1 1191 . 1 . 1 212 212 ASP CG C 13 179.7227895 . . . . . . . . 240 D CG . 53206 1 1192 . 1 . 1 212 212 ASP N N 15 117.6894618 . . . . . . . . 240 D N . 53206 1 1193 . 1 . 1 213 213 TYR C C 13 175.6084562 . . . . . . . . 241 Y C . 53206 1 1194 . 1 . 1 213 213 TYR CA C 13 59.37439749 . . . . . . . . 241 Y CA . 53206 1 1195 . 1 . 1 213 213 TYR CB C 13 32.81004551 . . . . . . . . 241 Y CB . 53206 1 1196 . 1 . 1 213 213 TYR CG C 13 133.8076472 . . . . . . . . 241 Y CG . 53206 1 1197 . 1 . 1 213 213 TYR CE1 C 13 117.7689237 . . . . . . . . 241 Y CE1 . 53206 1 1198 . 1 . 1 213 213 TYR CE2 C 13 117.7689237 . . . . . . . . 241 Y CE2 . 53206 1 1199 . 1 . 1 213 213 TYR CZ C 13 157.1335808 . . . . . . . . 241 Y CZ . 53206 1 1200 . 1 . 1 213 213 TYR N N 15 114.4166356 . . . . . . . . 241 Y N . 53206 1 1201 . 1 . 1 214 214 GLY C C 13 176.6936774 . . . . . . . . 242 G C . 53206 1 1202 . 1 . 1 214 214 GLY CA C 13 46.47944888 . . . . . . . . 242 G CA . 53206 1 1203 . 1 . 1 214 214 GLY N N 15 103.595797 . . . . . . . . 242 G N . 53206 1 1204 . 1 . 1 215 215 THR C C 13 175.4227171 . . . . . . . . 243 T C . 53206 1 1205 . 1 . 1 215 215 THR CA C 13 64.77060174 . . . . . . . . 243 T CA . 53206 1 1206 . 1 . 1 215 215 THR CB C 13 68.79809069 . . . . . . . . 243 T CB . 53206 1 1207 . 1 . 1 215 215 THR CG2 C 13 22.23916467 . . . . . . . . 243 T CG . 53206 1 1208 . 1 . 1 215 215 THR N N 15 120.6590812 . . . . . . . . 243 T N . 53206 1 1209 . 1 . 1 216 216 THR C C 13 170.5523187 . . . . . . . . 244 T C . 53206 1 1210 . 1 . 1 216 216 THR CA C 13 62.7981886 . . . . . . . . 244 T CA . 53206 1 1211 . 1 . 1 216 216 THR CB C 13 72.08704673 . . . . . . . . 244 T CB . 53206 1 1212 . 1 . 1 216 216 THR CG2 C 13 20.83548085 . . . . . . . . 244 T CG . 53206 1 1213 . 1 . 1 216 216 THR N N 15 125.7561829 . . . . . . . . 244 T N . 53206 1 1214 . 1 . 1 217 217 ASN C C 13 176.8936525 . . . . . . . . 245 N C . 53206 1 1215 . 1 . 1 217 217 ASN CA C 13 50.95945386 . . . . . . . . 245 N CA . 53206 1 1216 . 1 . 1 217 217 ASN CB C 13 45.97676305 . . . . . . . . 245 N CB . 53206 1 1217 . 1 . 1 217 217 ASN CG C 13 171.2724286 . . . . . . . . 245 N CG . 53206 1 1218 . 1 . 1 217 217 ASN N N 15 119.8932971 . . . . . . . . 245 N N . 53206 1 1219 . 1 . 1 217 217 ASN ND2 N 15 103.8630335 . . . . . . . . 245 N ND2 . 53206 1 1220 . 1 . 1 218 218 ASP C C 13 172.6341122 . . . . . . . . 246 D C . 53206 1 1221 . 1 . 1 218 218 ASP CA C 13 54.59063873 . . . . . . . . 246 D CA . 53206 1 1222 . 1 . 1 218 218 ASP CB C 13 42.39851725 . . . . . . . . 246 D CB . 53206 1 1223 . 1 . 1 218 218 ASP CG C 13 177.6799773 . . . . . . . . 246 D CG . 53206 1 1224 . 1 . 1 218 218 ASP N N 15 118.4279158 . . . . . . . . 246 D N . 53206 1 1225 . 1 . 1 219 219 ILE C C 13 173.153294 . . . . . . . . 247 I C . 53206 1 1226 . 1 . 1 219 219 ILE CA C 13 58.64059245 . . . . . . . . 247 I CA . 53206 1 1227 . 1 . 1 219 219 ILE CB C 13 39.77722802 . . . . . . . . 247 I CB . 53206 1 1228 . 1 . 1 219 219 ILE CG1 C 13 25.4168539 . . . . . . . . 247 I CG1 . 53206 1 1229 . 1 . 1 219 219 ILE CG2 C 13 19.36679593 . . . . . . . . 247 I CG2 . 53206 1 1230 . 1 . 1 219 219 ILE CD1 C 13 14.31820275 . . . . . . . . 247 I CD1 . 53206 1 1231 . 1 . 1 219 219 ILE N N 15 119.0585373 . . . . . . . . 247 I N . 53206 1 1232 . 1 . 1 220 220 ALA C C 13 174.681264 . . . . . . . . 248 A C . 53206 1 1233 . 1 . 1 220 220 ALA CA C 13 50.98306998 . . . . . . . . 248 A CA . 53206 1 1234 . 1 . 1 220 220 ALA CB C 13 24.9774242 . . . . . . . . 248 A CB . 53206 1 1235 . 1 . 1 220 220 ALA N N 15 125.2394572 . . . . . . . . 248 A N . 53206 1 1236 . 1 . 1 221 221 VAL C C 13 172.9741716 . . . . . . . . 249 V C . 53206 1 1237 . 1 . 1 221 221 VAL CA C 13 61.6282247 . . . . . . . . 249 V CA . 53206 1 1238 . 1 . 1 221 221 VAL CB C 13 32.95750643 . . . . . . . . 249 V CB . 53206 1 1239 . 1 . 1 221 221 VAL CG1 C 13 21.3028475 . . . . . . . . 249 V CG1 . 53206 1 1240 . 1 . 1 221 221 VAL CG2 C 13 20.17022133 . . . . . . . . 249 V CG2 . 53206 1 1241 . 1 . 1 221 221 VAL N N 15 120.6302044 . . . . . . . . 249 V N . 53206 1 1242 . 1 . 1 222 222 ILE C C 13 173.9230278 . . . . . . . . 250 I C . 53206 1 1243 . 1 . 1 222 222 ILE CA C 13 59.42812071 . . . . . . . . 250 I CA . 53206 1 1244 . 1 . 1 222 222 ILE CB C 13 42.16761437 . . . . . . . . 250 I CB . 53206 1 1245 . 1 . 1 222 222 ILE CG1 C 13 27.0204038 . . . . . . . . 250 I CG1 . 53206 1 1246 . 1 . 1 222 222 ILE CG2 C 13 19.65935992 . . . . . . . . 250 I CG2 . 53206 1 1247 . 1 . 1 222 222 ILE CD1 C 13 15.57496895 . . . . . . . . 250 I CD1 . 53206 1 1248 . 1 . 1 222 222 ILE N N 15 125.8452871 . . . . . . . . 250 I N . 53206 1 1249 . 1 . 1 223 223 TRP C C 13 174.4373483 . . . . . . . . 251 W C . 53206 1 1250 . 1 . 1 223 223 TRP CA C 13 56.63404265 . . . . . . . . 251 W CA . 53206 1 1251 . 1 . 1 223 223 TRP CB C 13 29.51091721 . . . . . . . . 251 W CB . 53206 1 1252 . 1 . 1 223 223 TRP CG C 13 113.6742524 . . . . . . . . 251 W CG . 53206 1 1253 . 1 . 1 223 223 TRP CD1 C 13 127.8668584 . . . . . . . . 251 W CD1 . 53206 1 1254 . 1 . 1 223 223 TRP CD2 C 13 130.4855986 . . . . . . . . 251 W CD2 . 53206 1 1255 . 1 . 1 223 223 TRP CE2 C 13 139.4492548 . . . . . . . . 251 W CE2 . 53206 1 1256 . 1 . 1 223 223 TRP CZ2 C 13 114.1895828 . . . . . . . . 251 W CZ2 . 53206 1 1257 . 1 . 1 223 223 TRP CH2 C 13 124.107442 . . . . . . . . 251 W CH2 . 53206 1 1258 . 1 . 1 223 223 TRP N N 15 129.8676979 . . . . . . . . 251 W N . 53206 1 1259 . 1 . 1 224 224 PRO C C 13 175.4459513 . . . . . . . . 252 P C . 53206 1 1260 . 1 . 1 224 224 PRO CA C 13 60.12913541 . . . . . . . . 252 P CA . 53206 1 1261 . 1 . 1 224 224 PRO CB C 13 29.64668223 . . . . . . . . 252 P CB . 53206 1 1262 . 1 . 1 224 224 PRO CG C 13 26.89046489 . . . . . . . . 252 P CG . 53206 1 1263 . 1 . 1 224 224 PRO CD C 13 51.19007695 . . . . . . . . 252 P CD . 53206 1 1264 . 1 . 1 224 224 PRO N N 15 136.624535 . . . . . . . . 252 P N . 53206 1 1265 . 1 . 1 225 225 GLU CA C 13 56.5986307 . . . . . . . . 254 E CA . 53206 1 1266 . 1 . 1 225 225 GLU N N 15 117.9572415 . . . . . . . . 254 E N . 53206 1 1267 . 1 . 1 227 227 HIS CA C 13 54.61937969 . . . . . . . . 256 H CA . 53206 1 1268 . 1 . 1 227 227 HIS CB C 13 30.61917737 . . . . . . . . 256 H CB . 53206 1 1269 . 1 . 1 227 227 HIS CG C 13 131.2829742 . . . . . . . . 256 H CG . 53206 1 1270 . 1 . 1 227 227 HIS N N 15 115.5370903 . . . . . . . . 256 H N . 53206 1 1271 . 1 . 1 228 228 ALA C C 13 180.6905119 . . . . . . . . 257 A C . 53206 1 1272 . 1 . 1 228 228 ALA CA C 13 54.96208559 . . . . . . . . 257 A CA . 53206 1 1273 . 1 . 1 228 228 ALA CB C 13 18.57822168 . . . . . . . . 257 A CB . 53206 1 1274 . 1 . 1 228 228 ALA N N 15 121.6936965 . . . . . . . . 257 A N . 53206 1 1275 . 1 . 1 229 229 PRO C C 13 175.6109597 . . . . . . . . 258 P C . 53206 1 1276 . 1 . 1 229 229 PRO CA C 13 63.23244343 . . . . . . . . 258 P CA . 53206 1 1277 . 1 . 1 229 229 PRO CB C 13 32.36916354 . . . . . . . . 258 P CB . 53206 1 1278 . 1 . 1 229 229 PRO CG C 13 28.22781311 . . . . . . . . 258 P CG . 53206 1 1279 . 1 . 1 229 229 PRO CD C 13 51.07973824 . . . . . . . . 258 P CD . 53206 1 1280 . 1 . 1 229 229 PRO N N 15 128.4885348 . . . . . . . . 258 P N . 53206 1 1281 . 1 . 1 230 230 LEU C C 13 175.0312922 . . . . . . . . 259 L C . 53206 1 1282 . 1 . 1 230 230 LEU CA C 13 51.7628994 . . . . . . . . 259 L CA . 53206 1 1283 . 1 . 1 230 230 LEU CB C 13 44.93042521 . . . . . . . . 259 L CB . 53206 1 1284 . 1 . 1 230 230 LEU CG C 13 26.11079258 . . . . . . . . 259 L CG . 53206 1 1285 . 1 . 1 230 230 LEU N N 15 119.7198269 . . . . . . . . 259 L N . 53206 1 1286 . 1 . 1 231 231 VAL C C 13 173.6504797 . . . . . . . . 260 V C . 53206 1 1287 . 1 . 1 231 231 VAL CA C 13 61.24756864 . . . . . . . . 260 V CA . 53206 1 1288 . 1 . 1 231 231 VAL CB C 13 33.84719329 . . . . . . . . 260 V CB . 53206 1 1289 . 1 . 1 231 231 VAL CG1 C 13 21.55049458 . . . . . . . . 260 V CG1 . 53206 1 1290 . 1 . 1 231 231 VAL CG2 C 13 20.49076966 . . . . . . . . 260 V CG2 . 53206 1 1291 . 1 . 1 231 231 VAL N N 15 121.0354356 . . . . . . . . 260 V N . 53206 1 1292 . 1 . 1 232 232 LEU C C 13 173.0366148 . . . . . . . . 261 L C . 53206 1 1293 . 1 . 1 232 232 LEU CA C 13 53.08666951 . . . . . . . . 261 L CA . 53206 1 1294 . 1 . 1 232 232 LEU CB C 13 46.60255405 . . . . . . . . 261 L CB . 53206 1 1295 . 1 . 1 232 232 LEU CG C 13 27.85014077 . . . . . . . . 261 L CG . 53206 1 1296 . 1 . 1 232 232 LEU CD1 C 13 26.5051691 . . . . . . . . 261 L CD1 . 53206 1 1297 . 1 . 1 232 232 LEU CD2 C 13 23.99479981 . . . . . . . . 261 L CD2 . 53206 1 1298 . 1 . 1 232 232 LEU N N 15 127.7898645 . . . . . . . . 261 L N . 53206 1 1299 . 1 . 1 233 233 VAL C C 13 174.1553721 . . . . . . . . 262 V C . 53206 1 1300 . 1 . 1 233 233 VAL CA C 13 60.7667923 . . . . . . . . 262 V CA . 53206 1 1301 . 1 . 1 233 233 VAL CB C 13 34.07422304 . . . . . . . . 262 V CB . 53206 1 1302 . 1 . 1 233 233 VAL CG1 C 13 21.46924468 . . . . . . . . 262 V CG1 . 53206 1 1303 . 1 . 1 233 233 VAL CG2 C 13 19.75500684 . . . . . . . . 262 V CG2 . 53206 1 1304 . 1 . 1 233 233 VAL N N 15 125.922657 . . . . . . . . 262 V N . 53206 1 1305 . 1 . 1 234 234 THR C C 13 173.3321227 . . . . . . . . 263 T C . 53206 1 1306 . 1 . 1 234 234 THR CA C 13 57.22818224 . . . . . . . . 263 T CA . 53206 1 1307 . 1 . 1 234 234 THR CB C 13 70.26514985 . . . . . . . . 263 T CB . 53206 1 1308 . 1 . 1 234 234 THR CG2 C 13 20.44246004 . . . . . . . . 263 T CG . 53206 1 1309 . 1 . 1 234 234 THR N N 15 114.6091844 . . . . . . . . 263 T N . 53206 1 1310 . 1 . 1 235 235 TYR C C 13 173.8115972 . . . . . . . . 264 Y C . 53206 1 1311 . 1 . 1 235 235 TYR CA C 13 52.53240151 . . . . . . . . 264 Y CA . 53206 1 1312 . 1 . 1 235 235 TYR CB C 13 40.43882187 . . . . . . . . 264 Y CB . 53206 1 1313 . 1 . 1 235 235 TYR CE1 C 13 116.3530112 . . . . . . . . 264 Y CE1 . 53206 1 1314 . 1 . 1 235 235 TYR CE2 C 13 116.3530112 . . . . . . . . 264 Y CE2 . 53206 1 1315 . 1 . 1 235 235 TYR CZ C 13 157.4156513 . . . . . . . . 264 Y CZ . 53206 1 1316 . 1 . 1 235 235 TYR N N 15 127.7954271 . . . . . . . . 264 Y N . 53206 1 1317 . 1 . 1 236 236 PHE C C 13 173.7702637 . . . . . . . . 265 F C . 53206 1 1318 . 1 . 1 236 236 PHE CA C 13 56.60095102 . . . . . . . . 265 F CA . 53206 1 1319 . 1 . 1 236 236 PHE CB C 13 42.53260325 . . . . . . . . 265 F CB . 53206 1 1320 . 1 . 1 236 236 PHE CG C 13 140.2911283 . . . . . . . . 265 F CG . 53206 1 1321 . 1 . 1 236 236 PHE CD1 C 13 132.1076508 . . . . . . . . 265 F CD1 . 53206 1 1322 . 1 . 1 236 236 PHE CD2 C 13 132.1076508 . . . . . . . . 265 F CD2 . 53206 1 1323 . 1 . 1 236 236 PHE CE1 C 13 131.25526591 . . . . . . . . 265 F CE1 . 53206 1 1324 . 1 . 1 236 236 PHE CE2 C 13 131.25526591 . . . . . . . . 265 F CE2 . 53206 1 1325 . 1 . 1 236 236 PHE CZ C 13 129.1682652 . . . . . . . . 265 F CZ . 53206 1 1326 . 1 . 1 236 236 PHE N N 15 120.5171709 . . . . . . . . 265 F N . 53206 1 1327 . 1 . 1 237 237 THR C C 13 170.6680577 . . . . . . . . 266 T C . 53206 1 1328 . 1 . 1 237 237 THR CA C 13 61.63407784 . . . . . . . . 266 T CA . 53206 1 1329 . 1 . 1 237 237 THR CB C 13 68.86074545 . . . . . . . . 266 T CB . 53206 1 1330 . 1 . 1 237 237 THR CG2 C 13 18.52723323 . . . . . . . . 266 T CG . 53206 1 1331 . 1 . 1 237 237 THR N N 15 121.1079242 . . . . . . . . 266 T N . 53206 1 1332 . 1 . 1 238 238 GLN C C 13 175.0506098 . . . . . . . . 267 Q C . 53206 1 1333 . 1 . 1 238 238 GLN CA C 13 55.30343202 . . . . . . . . 267 Q CA . 53206 1 1334 . 1 . 1 238 238 GLN CB C 13 31.47464624 . . . . . . . . 267 Q CB . 53206 1 1335 . 1 . 1 238 238 GLN CG C 13 37.34219283 . . . . . . . . 267 Q CG . 53206 1 1336 . 1 . 1 238 238 GLN CD C 13 179.3760553 . . . . . . . . 267 Q CD . 53206 1 1337 . 1 . 1 238 238 GLN NE2 N 15 116.5095926 . . . . . . . . 267 Q NE2 . 53206 1 1338 . 1 . 1 238 238 GLN N N 15 126.0802069 . . . . . . . . 267 Q N . 53206 1 1339 . 1 . 1 239 239 PRO C C 13 176.3700713 . . . . . . . . 268 P C . 53206 1 1340 . 1 . 1 239 239 PRO CA C 13 63.8324535 . . . . . . . . 268 P CA . 53206 1 1341 . 1 . 1 239 239 PRO CB C 13 31.79907588 . . . . . . . . 268 P CB . 53206 1 1342 . 1 . 1 239 239 PRO CG C 13 27.94560488 . . . . . . . . 268 P CG . 53206 1 1343 . 1 . 1 239 239 PRO CD C 13 50.9852938 . . . . . . . . 268 P CD . 53206 1 1344 . 1 . 1 239 239 PRO N N 15 127.3859216 . . . . . . . . 268 P N . 53206 1 1345 . 1 . 1 240 240 GLU C C 13 176.3359381 . . . . . . . . 269 E C . 53206 1 1346 . 1 . 1 240 240 GLU CA C 13 54.6720507 . . . . . . . . 269 E CA . 53206 1 1347 . 1 . 1 240 240 GLU CB C 13 31.84585141 . . . . . . . . 269 E CB . 53206 1 1348 . 1 . 1 240 240 GLU CG C 13 36.71261723 . . . . . . . . 269 E CG . 53206 1 1349 . 1 . 1 240 240 GLU CD C 13 183.7057439 . . . . . . . . 269 E CD . 53206 1 1350 . 1 . 1 240 240 GLU N N 15 116.1437532 . . . . . . . . 269 E N . 53206 1 1351 . 1 . 1 241 241 GLN C C 13 177.8012173 . . . . . . . . 270 Q C . 53206 1 1352 . 1 . 1 241 241 GLN CA C 13 59.12856655 . . . . . . . . 270 Q CA . 53206 1 1353 . 1 . 1 241 241 GLN CB C 13 28.6016338 . . . . . . . . 270 Q CB . 53206 1 1354 . 1 . 1 241 241 GLN CG C 13 33.3853674 . . . . . . . . 270 Q CG . 53206 1 1355 . 1 . 1 241 241 GLN CD C 13 179.6762179 . . . . . . . . 270 Q CD . 53206 1 1356 . 1 . 1 241 241 GLN N N 15 126.7497926 . . . . . . . . 270 Q N . 53206 1 1357 . 1 . 1 241 241 GLN NE2 N 15 112.3107268 . . . . . . . . 270 Q NE2 . 53206 1 1358 . 1 . 1 242 242 LYS C C 13 175.6583483 . . . . . . . . 271 K C . 53206 1 1359 . 1 . 1 242 242 LYS CA C 13 54.48148295 . . . . . . . . 271 K CA . 53206 1 1360 . 1 . 1 242 242 LYS CB C 13 30.57241789 . . . . . . . . 271 K CB . 53206 1 1361 . 1 . 1 242 242 LYS CG C 13 24.80753796 . . . . . . . . 271 K CG . 53206 1 1362 . 1 . 1 242 242 LYS CD C 13 28.8202989 . . . . . . . . 271 K CD . 53206 1 1363 . 1 . 1 242 242 LYS CE C 13 42.17824517 . . . . . . . . 271 K CE . 53206 1 1364 . 1 . 1 242 242 LYS N N 15 114.8260322 . . . . . . . . 271 K N . 53206 1 1365 . 1 . 1 242 242 LYS NZ N 15 32.97216724 . . . . . . . . 271 K NZ . 53206 1 1366 . 1 . 1 243 243 ALA C C 13 176.9406343 . . . . . . . . 272 A C . 53206 1 1367 . 1 . 1 243 243 ALA CA C 13 52.56338883 . . . . . . . . 272 A CA . 53206 1 1368 . 1 . 1 243 243 ALA CB C 13 19.33813338 . . . . . . . . 272 A CB . 53206 1 1369 . 1 . 1 243 243 ALA N N 15 122.5763348 . . . . . . . . 272 A N . 53206 1 1370 . 1 . 1 244 244 GLU C C 13 176.3022962 . . . . . . . . 273 E C . 53206 1 1371 . 1 . 1 244 244 GLU CA C 13 55.96707225 . . . . . . . . 273 E CA . 53206 1 1372 . 1 . 1 244 244 GLU CB C 13 30.5681505 . . . . . . . . 273 E CB . 53206 1 1373 . 1 . 1 244 244 GLU CG C 13 36.38519692 . . . . . . . . 273 E CG . 53206 1 1374 . 1 . 1 244 244 GLU CD C 13 184.1771227 . . . . . . . . 273 E CD . 53206 1 1375 . 1 . 1 244 244 GLU N N 15 119.7747423 . . . . . . . . 273 E N . 53206 1 1376 . 1 . 1 245 245 ASN C C 13 175.3237813 . . . . . . . . 274 N C . 53206 1 1377 . 1 . 1 245 245 ASN CA C 13 55.57059592 . . . . . . . . 274 N CA . 53206 1 1378 . 1 . 1 245 245 ASN CB C 13 39.77599565 . . . . . . . . 274 N CB . 53206 1 1379 . 1 . 1 245 245 ASN CG C 13 177.0180736 . . . . . . . . 274 N CG . 53206 1 1380 . 1 . 1 245 245 ASN N N 15 118.6069745 . . . . . . . . 274 N N . 53206 1 1381 . 1 . 1 245 245 ASN ND2 N 15 109.9573589 . . . . . . . . 274 N ND2 . 53206 1 1382 . 1 . 1 246 246 ARG C C 13 176.1063113 . . . . . . . . 275 R C . 53206 1 1383 . 1 . 1 246 246 ARG CA C 13 51.2461752 . . . . . . . . 275 R CA . 53206 1 1384 . 1 . 1 246 246 ARG CB C 13 29.29934804 . . . . . . . . 275 R CB . 53206 1 1385 . 1 . 1 246 246 ARG CG C 13 24.94202943 . . . . . . . . 275 R CG . 53206 1 1386 . 1 . 1 246 246 ARG CD C 13 40.37175369 . . . . . . . . 275 R CD . 53206 1 1387 . 1 . 1 246 246 ARG CZ C 13 159.3983485 . . . . . . . . 275 R CZ . 53206 1 1388 . 1 . 1 246 246 ARG N N 15 121.7636526 . . . . . . . . 275 R N . 53206 1 1389 . 1 . 1 246 246 ARG NE N 15 81.02599091 . . . . . . . . 275 R NE . 53206 1 1390 . 1 . 1 247 247 ASN C C 13 175.5429562 . . . . . . . . 276 N C . 53206 1 1391 . 1 . 1 247 247 ASN CA C 13 57.39974665 . . . . . . . . 276 N CA . 53206 1 1392 . 1 . 1 247 247 ASN CB C 13 37.73414248 . . . . . . . . 276 N CB . 53206 1 1393 . 1 . 1 247 247 ASN CG C 13 176.2182018 . . . . . . . . 276 N CG . 53206 1 1394 . 1 . 1 247 247 ASN N N 15 123.9199337 . . . . . . . . 276 N N . 53206 1 1395 . 1 . 1 247 247 ASN ND2 N 15 112.804589 . . . . . . . . 276 N ND2 . 53206 1 1396 . 1 . 1 248 248 ASP C C 13 178.6644811 . . . . . . . . 277 D C . 53206 1 1397 . 1 . 1 248 248 ASP CA C 13 55.97157339 . . . . . . . . 277 D CA . 53206 1 1398 . 1 . 1 248 248 ASP CB C 13 40.2238321 . . . . . . . . 277 D CB . 53206 1 1399 . 1 . 1 248 248 ASP CG C 13 180.7531686 . . . . . . . . 277 D CG . 53206 1 1400 . 1 . 1 248 248 ASP N N 15 114.5151263 . . . . . . . . 277 D N . 53206 1 1401 . 1 . 1 249 249 ILE C C 13 176.831517 . . . . . . . . 278 I C . 53206 1 1402 . 1 . 1 249 249 ILE CA C 13 60.97085303 . . . . . . . . 278 I CA . 53206 1 1403 . 1 . 1 249 249 ILE CB C 13 35.02007408 . . . . . . . . 278 I CB . 53206 1 1404 . 1 . 1 249 249 ILE CG1 C 13 27.17458061 . . . . . . . . 278 I CG1 . 53206 1 1405 . 1 . 1 249 249 ILE CG2 C 13 16.21563459 . . . . . . . . 278 I CG2 . 53206 1 1406 . 1 . 1 249 249 ILE CD1 C 13 8.884221974 . . . . . . . . 278 I CD1 . 53206 1 1407 . 1 . 1 249 249 ILE N N 15 121.5618509 . . . . . . . . 278 I N . 53206 1 1408 . 1 . 1 250 250 LEU C C 13 178.7478549 . . . . . . . . 279 L C . 53206 1 1409 . 1 . 1 250 250 LEU CA C 13 57.40811933 . . . . . . . . 279 L CA . 53206 1 1410 . 1 . 1 250 250 LEU CB C 13 39.06146449 . . . . . . . . 279 L CB . 53206 1 1411 . 1 . 1 250 250 LEU CG C 13 26.74987311 . . . . . . . . 279 L CG . 53206 1 1412 . 1 . 1 250 250 LEU CD1 C 13 26.04271258 . . . . . . . . 279 L CD1 . 53206 1 1413 . 1 . 1 250 250 LEU CD2 C 13 19.20117143 . . . . . . . . 279 L CD2 . 53206 1 1414 . 1 . 1 250 250 LEU N N 15 117.9089405 . . . . . . . . 279 L N . 53206 1 1415 . 1 . 1 251 251 ALA C C 13 179.6616914 . . . . . . . . 280 A C . 53206 1 1416 . 1 . 1 251 251 ALA CA C 13 55.36034042 . . . . . . . . 280 A CA . 53206 1 1417 . 1 . 1 251 251 ALA CB C 13 18.802316 . . . . . . . . 280 A CB . 53206 1 1418 . 1 . 1 251 251 ALA N N 15 119.8412238 . . . . . . . . 280 A N . 53206 1 1419 . 1 . 1 252 252 ALA C C 13 180.5250651 . . . . . . . . 281 A C . 53206 1 1420 . 1 . 1 252 252 ALA CA C 13 54.56495419 . . . . . . . . 281 A CA . 53206 1 1421 . 1 . 1 252 252 ALA CB C 13 18.45549787 . . . . . . . . 281 A CB . 53206 1 1422 . 1 . 1 252 252 ALA N N 15 118.8278776 . . . . . . . . 281 A N . 53206 1 1423 . 1 . 1 253 253 ALA C C 13 178.7428401 . . . . . . . . 282 A C . 53206 1 1424 . 1 . 1 253 253 ALA CA C 13 55.07683382 . . . . . . . . 282 A CA . 53206 1 1425 . 1 . 1 253 253 ALA CB C 13 17.2968679 . . . . . . . . 282 A CB . 53206 1 1426 . 1 . 1 253 253 ALA N N 15 121.3602296 . . . . . . . . 282 A N . 53206 1 1427 . 1 . 1 254 254 ALA C C 13 179.2692081 . . . . . . . . 283 A C . 53206 1 1428 . 1 . 1 254 254 ALA CA C 13 55.04870126 . . . . . . . . 283 A CA . 53206 1 1429 . 1 . 1 254 254 ALA CB C 13 19.47335766 . . . . . . . . 283 A CB . 53206 1 1430 . 1 . 1 254 254 ALA N N 15 118.6245308 . . . . . . . . 283 A N . 53206 1 1431 . 1 . 1 255 255 LYS C C 13 178.9475949 . . . . . . . . 284 K C . 53206 1 1432 . 1 . 1 255 255 LYS CA C 13 59.61945457 . . . . . . . . 284 K CA . 53206 1 1433 . 1 . 1 255 255 LYS CB C 13 32.65093295 . . . . . . . . 284 K CB . 53206 1 1434 . 1 . 1 255 255 LYS CG C 13 24.7544066 . . . . . . . . 284 K CG . 53206 1 1435 . 1 . 1 255 255 LYS CD C 13 29.29343314 . . . . . . . . 284 K CD . 53206 1 1436 . 1 . 1 255 255 LYS CE C 13 41.93489755 . . . . . . . . 284 K CE . 53206 1 1437 . 1 . 1 255 255 LYS N N 15 120.8276871 . . . . . . . . 284 K N . 53206 1 1438 . 1 . 1 255 255 LYS NZ N 15 32.56784625 . . . . . . . . 284 K NZ . 53206 1 1439 . 1 . 1 256 256 ILE C C 13 179.4082194 . . . . . . . . 285 I C . 53206 1 1440 . 1 . 1 256 256 ILE CA C 13 65.4083403 . . . . . . . . 285 I CA . 53206 1 1441 . 1 . 1 256 256 ILE CB C 13 39.07652375 . . . . . . . . 285 I CB . 53206 1 1442 . 1 . 1 256 256 ILE CG1 C 13 29.45949251 . . . . . . . . 285 I CG1 . 53206 1 1443 . 1 . 1 256 256 ILE CG2 C 13 18.39767243 . . . . . . . . 285 I CG2 . 53206 1 1444 . 1 . 1 256 256 ILE CD1 C 13 15.19338944 . . . . . . . . 285 I CD1 . 53206 1 1445 . 1 . 1 256 256 ILE N N 15 118.1876937 . . . . . . . . 285 I N . 53206 1 1446 . 1 . 1 257 257 VAL C C 13 175.7692328 . . . . . . . . 286 V C . 53206 1 1447 . 1 . 1 257 257 VAL CA C 13 63.95885634 . . . . . . . . 286 V CA . 53206 1 1448 . 1 . 1 257 257 VAL CB C 13 31.14200829 . . . . . . . . 286 V CB . 53206 1 1449 . 1 . 1 257 257 VAL CG1 C 13 23.13027319 . . . . . . . . 286 V CG1 . 53206 1 1450 . 1 . 1 257 257 VAL CG2 C 13 20.07767908 . . . . . . . . 286 V CG2 . 53206 1 1451 . 1 . 1 257 257 VAL N N 15 108.0973754 . . . . . . . . 286 V N . 53206 1 1452 . 1 . 1 258 258 THR C C 13 174.2242478 . . . . . . . . 287 T C . 53206 1 1453 . 1 . 1 258 258 THR CA C 13 61.43533058 . . . . . . . . 287 T CA . 53206 1 1454 . 1 . 1 258 258 THR CB C 13 69.21753189 . . . . . . . . 287 T CB . 53206 1 1455 . 1 . 1 258 258 THR CG2 C 13 21.0773965 . . . . . . . . 287 T CG . 53206 1 1456 . 1 . 1 258 258 THR N N 15 106.095204 . . . . . . . . 287 T N . 53206 1 1457 . 1 . 1 259 259 HIS C C 13 176.2270329 . . . . . . . . 288 H C . 53206 1 1458 . 1 . 1 259 259 HIS CA C 13 58.70902555 . . . . . . . . 288 H CA . 53206 1 1459 . 1 . 1 259 259 HIS CB C 13 29.75947834 . . . . . . . . 288 H CB . 53206 1 1460 . 1 . 1 259 259 HIS CG C 13 132.8881549 . . . . . . . . 288 H CG . 53206 1 1461 . 1 . 1 259 259 HIS CD2 C 13 120.67039 . . . . . . . . 288 H CD2 . 53206 1 1462 . 1 . 1 259 259 HIS CE1 C 13 137.9562868 . . . . . . . . 288 H CE1 . 53206 1 1463 . 1 . 1 259 259 HIS N N 15 121.7933376 . . . . . . . . 288 H N . 53206 1 1464 . 1 . 1 260 260 GLY C C 13 174.0045624 . . . . . . . . 289 G C . 53206 1 1465 . 1 . 1 260 260 GLY CA C 13 44.96464157 . . . . . . . . 289 G CA . 53206 1 1466 . 1 . 1 260 260 GLY N N 15 112.4673896 . . . . . . . . 289 G N . 53206 1 stop_ save_