data_30189 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex ; _BMRB_accession_number 30189 _BMRB_flat_file_name bmr30189.str _Entry_type original _Submission_date 2016-10-11 _Accession_date 2016-10-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty B. . . 2 Rimmer K. A. . 3 McMahon R. M. . 4 Headey S. J. . 5 Vazirani M. . . 6 Shouldice S. R. . 7 Coincon M. . . 8 Tay S. . . 9 Morton C. J. . 10 Simpson J. S. . 11 Martin J. L. . 12 Scanlon M. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-25 update BMRB 'update entry citation' 2017-04-06 original author 'original release' stop_ _Original_release_date 2016-12-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28346540 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanty Biswaranjan . . 2 Rimmer Kieran . . 3 McMahon Roisin M. . 4 Headey Stephen J. . 5 Vazirani Mansha . . 6 Shouldice Stephen R. . 7 Coincon Mathieu . . 8 Tay Stephanie . . 9 Morton Craig J. . 10 Simpson Jamie S. . 11 Martin Jennifer L. . 12 Scanlon Martin J. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 3 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0173436 _Page_last e0173436 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Thiol:disulfide interchange protein DsbA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_1YO $entity_1YO stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 21152.260 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 190 _Mol_residue_sequence ; GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 GLY 2 4 ASP 3 5 ASP 4 6 TYR 5 7 THR 6 8 ALA 7 9 GLY 8 10 LYS 9 11 GLU 10 12 TYR 11 13 VAL 12 14 GLU 13 15 LEU 14 16 SER 15 17 SER 16 18 PRO 17 19 VAL 18 20 PRO 19 21 VAL 20 22 SER 21 23 GLN 22 24 PRO 23 25 GLY 24 26 LYS 25 27 ILE 26 28 GLU 27 29 VAL 28 30 VAL 29 31 GLU 30 32 LEU 31 33 PHE 32 34 TRP 33 35 TYR 34 36 GLY 35 37 CYS 36 38 PRO 37 39 HIS 38 40 CYS 39 41 TYR 40 42 ALA 41 43 PHE 42 44 GLU 43 45 PRO 44 46 THR 45 47 ILE 46 48 VAL 47 49 PRO 48 50 TRP 49 51 SER 50 52 GLU 51 53 LYS 52 54 LEU 53 55 PRO 54 56 ALA 55 57 ASP 56 58 VAL 57 59 HIS 58 60 PHE 59 61 VAL 60 62 ARG 61 63 LEU 62 64 PRO 63 65 ALA 64 66 LEU 65 67 PHE 66 68 GLY 67 69 GLY 68 70 ILE 69 71 TRP 70 72 ASN 71 73 VAL 72 74 HIS 73 75 GLY 74 76 GLN 75 77 MET 76 78 PHE 77 79 LEU 78 80 THR 79 81 LEU 80 82 GLU 81 83 SER 82 84 MET 83 85 GLY 84 86 VAL 85 87 GLU 86 88 HIS 87 89 ASP 88 90 VAL 89 91 HIS 90 92 ASN 91 93 ALA 92 94 VAL 93 95 PHE 94 96 GLU 95 97 ALA 96 98 ILE 97 99 HIS 98 100 LYS 99 101 GLU 100 102 HIS 101 103 LYS 102 104 LYS 103 105 LEU 104 106 ALA 105 107 THR 106 108 PRO 107 109 GLU 108 110 GLU 109 111 MET 110 112 ALA 111 113 ASP 112 114 PHE 113 115 LEU 114 116 ALA 115 117 GLY 116 118 LYS 117 119 GLY 118 120 VAL 119 121 ASP 120 122 LYS 121 123 GLU 122 124 LYS 123 125 PHE 124 126 LEU 125 127 SER 126 128 THR 127 129 TYR 128 130 ASN 129 131 SER 130 132 PHE 131 133 ALA 132 134 ILE 133 135 LYS 134 136 GLY 135 137 GLN 136 138 MET 137 139 GLU 138 140 LYS 139 141 ALA 140 142 LYS 141 143 LYS 142 144 LEU 143 145 ALA 144 146 MET 145 147 ALA 146 148 TYR 147 149 GLN 148 150 VAL 149 151 THR 150 152 GLY 151 153 VAL 152 154 PRO 153 155 THR 154 156 MET 155 157 VAL 156 158 VAL 157 159 ASN 158 160 GLY 159 161 LYS 160 162 TYR 161 163 ARG 162 164 PHE 163 165 ASP 164 166 ILE 165 167 GLY 166 168 SER 167 169 ALA 168 170 GLY 169 171 GLY 170 172 PRO 171 173 GLU 172 174 GLU 173 175 THR 174 176 LEU 175 177 LYS 176 178 LEU 177 179 ALA 178 180 ASP 179 181 TYR 180 182 LEU 181 183 ILE 182 184 GLU 183 185 LYS 184 186 GLU 185 187 ARG 186 188 ALA 187 189 ALA 188 190 ALA 189 191 LYS 190 192 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_1YO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_1YO (3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine)" _BMRB_code 1YO _PDB_code 1YO _Molecular_mass 220.294 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAA CAA C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CAE CAE C . 0 . ? CAF CAF C . 0 . ? CAG CAG C . 0 . ? CAH CAH C . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAN CAN C . 0 . ? NAB NAB N . 0 . ? NAI NAI N . 0 . ? NAJ NAJ N . 0 . ? NAO NAO N . 0 . ? SAK SAK S . 0 . ? HAC HAC H . 0 . ? HAA HAA H . 0 . ? HAB HAB H . 0 . ? HAD HAD H . 0 . ? HAE HAE H . 0 . ? HAF HAF H . 0 . ? HAG HAG H . 0 . ? HAH HAH H . 0 . ? HAI HAI H . 0 . ? HAJ HAJ H . 0 . ? HAL HAL H . 0 . ? HAK HAK H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING NAB NAO ? ? SING NAO CAG ? ? SING NAO CAN ? ? SING SAK CAN ? ? SING SAK CAH ? ? DOUB CAG NAI ? ? SING CAA CAL ? ? DOUB CAN NAJ ? ? DOUB CAL CAE ? ? SING CAL CAM ? ? SING CAE CAC ? ? SING CAM CAH ? ? DOUB CAM CAF ? ? DOUB CAC CAD ? ? SING NAI NAJ ? ? SING CAF CAD ? ? SING CAA HAC ? ? SING CAA HAA ? ? SING CAA HAB ? ? SING CAC HAD ? ? SING CAD HAE ? ? SING CAE HAF ? ? SING CAF HAG ? ? SING CAG HAH ? ? SING CAH HAI ? ? SING CAH HAJ ? ? SING NAB HAL ? ? SING NAB HAK ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 'ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1' 'dsbA, PA5489' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . PLASMID pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM [U-98% 13C; U-98% 15N] PaDsbA1, 3.3 mM 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine, 97.3%D2O+1.7%D6-DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1YO 3.3 mM 'natural abundance' $entity_1 0.3 mM '[U-98% 13C; U-98% 15N]' NaCl 50 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_F1-13C,15N_filtered_F3-13Cedited_[1H,1H]-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1-13C,15N filtered F3-13Cedited [1H,1H]-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.4 . pH pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Reference_correction_type DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 0.2 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 0.02 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 0.2 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D F1-13C,15N filtered F3-13Cedited [1H,1H]-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 5 THR HG2 H 1.203 0.000 1 2 7 5 THR CG2 C 20.416 0.000 1 3 8 6 ALA HB H 1.336 0.000 1 4 8 6 ALA CB C 17.188 0.000 1 5 13 11 VAL HG1 H 0.938 0.000 1 6 13 11 VAL HG2 H 0.956 0.000 1 7 13 11 VAL CG1 C 20.852 0.000 1 8 13 11 VAL CG2 C 20.701 0.000 1 9 15 13 LEU HD1 H 0.972 0.000 1 10 15 13 LEU HD2 H 0.943 0.000 1 11 15 13 LEU CD1 C 25.461 0.000 1 12 15 13 LEU CD2 C 22.925 0.000 1 13 19 17 VAL HG1 H 0.950 0.000 1 14 19 17 VAL HG2 H 0.950 0.000 1 15 19 17 VAL CG1 C 19.913 0.000 1 16 19 17 VAL CG2 C 22.556 0.000 1 17 21 19 VAL HG1 H 0.962 0.000 1 18 21 19 VAL HG2 H 0.818 0.000 1 19 21 19 VAL CG1 C 20.979 0.000 1 20 21 19 VAL CG2 C 17.227 0.000 1 21 27 25 ILE HG2 H 0.878 0.000 1 22 27 25 ILE HD1 H 0.799 0.000 1 23 27 25 ILE CG2 C 17.819 0.000 1 24 27 25 ILE CD1 C 13.454 0.000 1 25 29 27 VAL HG1 H 1.237 0.000 1 26 29 27 VAL HG2 H 1.205 0.000 1 27 29 27 VAL CG1 C 21.398 0.000 1 28 29 27 VAL CG2 C 22.253 0.000 1 29 30 28 VAL HG1 H 0.724 0.000 1 30 30 28 VAL HG2 H 0.827 0.000 1 31 30 28 VAL CG1 C 21.570 0.000 1 32 30 28 VAL CG2 C 20.853 0.000 1 33 32 30 LEU HD1 H 0.827 0.000 1 34 32 30 LEU HD2 H 0.890 0.000 1 35 32 30 LEU CD1 C 27.101 0.000 1 36 32 30 LEU CD2 C 26.732 0.000 1 37 42 40 ALA HB H 1.393 0.000 1 38 42 40 ALA CB C 17.911 0.000 1 39 46 44 THR HG2 H 1.071 0.000 1 40 46 44 THR CG2 C 22.461 0.000 1 41 47 45 ILE HG2 H 0.548 0.000 1 42 47 45 ILE HD1 H 0.692 0.000 1 43 47 45 ILE CG2 C 16.395 0.000 1 44 47 45 ILE CD1 C 13.928 0.000 1 45 48 46 VAL HG1 H 0.433 0.000 1 46 48 46 VAL HG2 H 0.792 0.000 1 47 48 46 VAL CG1 C 20.041 0.000 1 48 48 46 VAL CG2 C 23.810 0.000 1 49 54 52 LEU HD1 H 0.293 0.000 1 50 54 52 LEU HD2 H -0.069 0.000 1 51 54 52 LEU CD1 C 24.873 0.000 1 52 54 52 LEU CD2 C 21.181 0.000 1 53 56 54 ALA HB H 1.461 0.000 1 54 56 54 ALA CB C 18.674 0.000 1 55 58 56 VAL HG1 H 1.002 0.000 1 56 58 56 VAL HG2 H 0.852 0.000 1 57 58 56 VAL CG1 C 23.267 0.000 1 58 58 56 VAL CG2 C 22.468 0.000 1 59 61 59 VAL HG1 H 0.815 0.000 1 60 61 59 VAL HG2 H 0.742 0.000 1 61 61 59 VAL CG1 C 20.748 0.000 1 62 61 59 VAL CG2 C 20.921 0.000 1 63 63 61 LEU HD1 H 0.897 0.000 1 64 63 61 LEU HD2 H 0.548 0.000 1 65 63 61 LEU CD1 C 26.109 0.000 1 66 63 61 LEU CD2 C 23.069 0.000 1 67 65 63 ALA HB H 0.552 0.000 1 68 65 63 ALA CB C 18.872 0.000 1 69 66 64 LEU HD1 H 1.087 0.000 1 70 66 64 LEU HD2 H 0.846 0.000 1 71 66 64 LEU CD1 C 28.898 0.000 1 72 66 64 LEU CD2 C 24.807 0.000 1 73 70 68 ILE HG2 H 0.975 0.000 1 74 70 68 ILE HD1 H 0.812 0.000 1 75 70 68 ILE CG2 C 18.419 0.000 1 76 70 68 ILE CD1 C 13.542 0.000 1 77 73 71 VAL HG1 H 1.072 0.000 1 78 73 71 VAL HG2 H 1.116 0.000 1 79 73 71 VAL CG1 C 21.177 0.000 1 80 73 71 VAL CG2 C 21.180 0.000 1 81 77 75 MET HE H 1.948 0.000 1 82 77 75 MET CE C 16.717 0.000 1 83 79 77 LEU HD1 H 0.978 0.000 1 84 79 77 LEU HD2 H 1.242 0.000 1 85 79 77 LEU CD1 C 26.209 0.000 1 86 79 77 LEU CD2 C 22.369 0.000 1 87 80 78 THR HG2 H 0.881 0.000 1 88 80 78 THR CG2 C 22.584 0.000 1 89 81 79 LEU HD1 H 0.955 0.000 1 90 81 79 LEU HD2 H 1.022 0.000 1 91 81 79 LEU CD1 C 25.491 0.000 1 92 81 79 LEU CD2 C 22.850 0.000 1 93 84 82 MET HE H 2.169 0.000 1 94 84 82 MET CE C 17.185 0.000 1 95 86 84 VAL HG1 H 1.065 0.000 1 96 86 84 VAL HG2 H 0.559 0.000 1 97 86 84 VAL CG1 C 21.172 0.000 1 98 86 84 VAL CG2 C 18.745 0.000 1 99 93 91 ALA HB H 1.662 0.000 1 100 93 91 ALA CB C 16.988 0.000 1 101 94 92 VAL HG1 H -0.533 0.000 1 102 94 92 VAL HG2 H 0.843 0.000 1 103 94 92 VAL CG1 C 20.081 0.000 1 104 94 92 VAL CG2 C 22.506 0.000 1 105 97 95 ALA HB H 0.890 0.000 1 106 97 95 ALA CB C 17.929 0.000 1 107 98 96 ILE HG2 H -0.031 0.000 1 108 98 96 ILE HD1 H -0.191 0.000 1 109 98 96 ILE CG2 C 15.568 0.000 1 110 98 96 ILE CD1 C 13.451 0.000 1 111 105 103 LEU HD1 H 0.188 0.000 1 112 105 103 LEU HD2 H 0.347 0.000 1 113 105 103 LEU CD1 C 26.311 0.000 1 114 105 103 LEU CD2 C 22.518 0.000 1 115 106 104 ALA HB H 1.420 0.000 1 116 106 104 ALA CB C 21.235 0.000 1 117 107 105 THR HG2 H 1.278 0.000 1 118 107 105 THR CG2 C 21.625 0.000 1 119 111 109 MET HE H 2.098 0.000 1 120 111 109 MET CE C 19.388 0.000 1 121 112 110 ALA HB H 1.533 0.000 1 122 112 110 ALA CB C 18.113 0.000 1 123 115 113 LEU HD1 H 0.025 0.000 1 124 115 113 LEU HD2 H 0.564 0.000 1 125 115 113 LEU CD1 C 26.551 0.000 1 126 115 113 LEU CD2 C 22.100 0.000 1 127 116 114 ALA HB H 1.490 0.000 1 128 116 114 ALA CB C 17.607 0.000 1 129 120 118 VAL HG1 H 0.762 0.000 1 130 120 118 VAL HG2 H 0.716 0.000 1 131 120 118 VAL CG1 C 20.994 0.000 1 132 120 118 VAL CG2 C 21.688 0.000 1 133 126 124 LEU HD1 H 0.873 0.000 1 134 126 124 LEU HD2 H 0.774 0.000 1 135 126 124 LEU CD1 C 25.368 0.000 1 136 126 124 LEU CD2 C 22.471 0.000 1 137 128 126 THR HG2 H 1.292 0.000 1 138 128 126 THR CG2 C 21.638 0.000 1 139 133 131 ALA HB H 1.439 0.000 1 140 133 131 ALA CB C 17.774 0.000 1 141 134 132 ILE HG2 H 0.769 0.000 1 142 134 132 ILE HD1 H 0.552 0.000 1 143 134 132 ILE CG2 C 17.642 0.000 1 144 134 132 ILE CD1 C 8.795 0.000 1 145 138 136 MET HE H 2.131 0.000 1 146 138 136 MET CE C 17.756 0.000 1 147 141 139 ALA HB H 1.638 0.000 1 148 141 139 ALA CB C 16.991 0.000 1 149 144 142 LEU HD1 H 0.428 0.000 1 150 144 142 LEU HD2 H 0.403 0.000 1 151 144 142 LEU CD1 C 26.175 0.000 1 152 144 142 LEU CD2 C 21.857 0.000 1 153 145 143 ALA HB H 1.583 0.000 1 154 145 143 ALA CB C 17.343 0.000 1 155 146 144 MET HE H 2.058 0.000 1 156 146 144 MET CE C 16.582 0.000 1 157 147 145 ALA HB H 1.331 0.000 1 158 147 145 ALA CB C 17.976 0.000 1 159 150 148 VAL HG1 H 1.266 0.000 1 160 150 148 VAL HG2 H 1.248 0.000 1 161 150 148 VAL CG1 C 22.104 0.000 1 162 150 148 VAL CG2 C 23.759 0.000 1 163 151 149 THR HG2 H 1.038 0.000 1 164 151 149 THR CG2 C 21.112 0.000 1 165 153 151 VAL HG1 H 0.917 0.000 1 166 153 151 VAL HG2 H 1.482 0.000 1 167 153 151 VAL CG1 C 24.949 0.000 1 168 153 151 VAL CG2 C 19.724 0.000 1 169 155 153 THR HG2 H 1.254 0.000 1 170 155 153 THR CG2 C 23.318 0.000 1 171 156 154 MET HE H 1.772 0.000 1 172 156 154 MET CE C 16.423 0.000 1 173 157 155 VAL HG1 H 0.422 0.000 1 174 157 155 VAL HG2 H 0.133 0.000 1 175 157 155 VAL CG1 C 20.133 0.000 1 176 157 155 VAL CG2 C 19.468 0.000 1 177 158 156 VAL HG1 H 1.056 0.000 1 178 158 156 VAL HG2 H 1.401 0.000 1 179 158 156 VAL CG1 C 20.335 0.000 1 180 158 156 VAL CG2 C 22.458 0.000 1 181 166 164 ILE HG2 H 0.467 0.000 1 182 166 164 ILE HD1 H 0.075 0.000 1 183 166 164 ILE CG2 C 16.617 0.000 1 184 166 164 ILE CD1 C 12.171 0.000 1 185 169 167 ALA HB H 1.494 0.000 1 186 169 167 ALA CB C 20.092 0.000 1 187 175 173 THR HG2 H 1.074 0.000 1 188 175 173 THR CG2 C 21.173 0.000 1 189 176 174 LEU HD1 H 0.350 0.000 1 190 176 174 LEU HD2 H -0.473 0.000 1 191 176 174 LEU CD1 C 25.691 0.000 1 192 176 174 LEU CD2 C 20.035 0.000 1 193 178 176 LEU HD1 H -0.294 0.000 1 194 178 176 LEU HD2 H -0.093 0.000 1 195 178 176 LEU CD1 C 20.935 0.000 1 196 178 176 LEU CD2 C 25.820 0.000 1 197 179 177 ALA HB H 1.586 0.000 1 198 179 177 ALA CB C 17.588 0.000 1 199 182 180 LEU HD1 H -0.174 0.000 1 200 182 180 LEU HD2 H -0.750 0.000 1 201 182 180 LEU CD1 C 26.529 0.000 1 202 182 180 LEU CD2 C 18.708 0.000 1 203 183 181 ILE HG2 H 0.876 0.000 1 204 183 181 ILE HD1 H 1.108 0.000 1 205 183 181 ILE CG2 C 17.781 0.000 1 206 183 181 ILE CD1 C 14.875 0.000 1 207 188 186 ALA HB H 1.476 0.000 1 208 188 186 ALA CB C 17.835 0.000 1 209 189 187 ALA HB H 1.491 0.000 1 210 189 187 ALA CB C 18.396 0.000 1 211 190 188 ALA HB H 1.466 0.000 1 212 190 188 ALA CB C 18.526 0.000 1 stop_ save_