data_25794 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446 ; _BMRB_accession_number 25794 _BMRB_flat_file_name bmr25794.str _Entry_type original _Submission_date 2016-01-25 _Accession_date 2016-01-25 _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 Liu Gaohua . . 2 Lin Yu-Ru . . 3 Koga Nobuyasu . . 4 Koga Rie . . 5 Xiao Rong . . 6 Janjua Haleema . . 7 Pederson Kari . . 8 Acton Thomas B. . 9 Kornhaber Gregory . . 10 Everett John K. . 11 Baker David . . 12 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "residual dipolar couplings" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25662 'assigned chemical shifts' stop_ _Original_release_date 2016-01-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, Rossmann2x2 Fold, Northeast Structural Genomics Consortium (NESG) Target OR446 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Lin Yu-Ru . . 3 Koga Nobuyasu . . 4 Koga Rie . . 5 Xiao Rong . . 6 Janjua Haleema . . 7 Pederson Kari . . 8 Acton Thomas B. . 9 Kornhaber Gregory . . 10 Everett John K. . 11 Baker David . . 12 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NESG Target OR446' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR446 $OR446 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OR446 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR446 _Molecular_mass 11377.278 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MGRLVVVVTSEQLKEEVRKK FPQVEVRLVTTEEDAKQVIK EIQKKGVQKVVLVGVSEKLL QKIKQEANVQVYRVTSNDEL EQVVKDVKGSGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ARG 4 LEU 5 VAL 6 VAL 7 VAL 8 VAL 9 THR 10 SER 11 GLU 12 GLN 13 LEU 14 LYS 15 GLU 16 GLU 17 VAL 18 ARG 19 LYS 20 LYS 21 PHE 22 PRO 23 GLN 24 VAL 25 GLU 26 VAL 27 ARG 28 LEU 29 VAL 30 THR 31 THR 32 GLU 33 GLU 34 ASP 35 ALA 36 LYS 37 GLN 38 VAL 39 ILE 40 LYS 41 GLU 42 ILE 43 GLN 44 LYS 45 LYS 46 GLY 47 VAL 48 GLN 49 LYS 50 VAL 51 VAL 52 LEU 53 VAL 54 GLY 55 VAL 56 SER 57 GLU 58 LYS 59 LEU 60 LEU 61 GLN 62 LYS 63 ILE 64 LYS 65 GLN 66 GLU 67 ALA 68 ASN 69 VAL 70 GLN 71 VAL 72 TYR 73 ARG 74 VAL 75 THR 76 SER 77 ASN 78 ASP 79 GLU 80 LEU 81 GLU 82 GLN 83 VAL 84 VAL 85 LYS 86 ASP 87 VAL 88 LYS 89 GLY 90 SER 91 GLY 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OR446 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $OR446 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET21_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.34 mM OR446.003, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR446 1.34 mM '[U-100% 13C; U-100% 15N]' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'PALES (Zweckstetter, Bax)' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar, Prestegard' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Sample_label $sample stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 4 LEU H 4 LEU N -4.083 ? ? . . 0.984 1DHN 5 VAL H 5 VAL N -12.289 ? ? . . 1.410 1DHN 7 VAL H 7 VAL N -5.344 ? ? . . 1.059 1DHN 8 VAL H 8 VAL N -3.221 ? ? . . 0.918 1DHN 9 THR H 9 THR N 4.868 ? ? . . 0.804 1DHN 10 SER H 10 SER N 10.313 ? ? . . 0.585 1DHN 11 GLU H 11 GLU N 10.717 ? ? . . 1.539 1DHN 13 LEU H 13 LEU N 11.937 ? ? . . 0.774 1DHN 15 GLU H 15 GLU N 5.532 ? ? . . 0.867 1DHN 16 GLU H 16 GLU N 5.964 ? ? . . 0.843 1DHN 17 VAL H 17 VAL N 8.941 ? ? . . 0.966 1DHN 18 ARG H 18 ARG N 11.143 ? ? . . 0.663 1DHN 21 PHE H 21 PHE N 14.136 ? ? . . 0.702 1DHN 23 GLN H 23 GLN N 4.253 ? ? . . 0.732 1DHN 25 GLU H 25 GLU N -5.397 ? ? . . 1.131 1DHN 26 VAL H 26 VAL N -12.932 ? ? . . 1.218 1DHN 27 ARG H 27 ARG N -6.440 ? ? . . 1.074 1DHN 28 LEU H 28 LEU N -9.947 ? ? . . 0.705 1DHN 29 VAL H 29 VAL N 6.033 ? ? . . 0.870 1DHN 30 THR H 30 THR N -6.249 ? ? . . 0.618 1DHN 31 THR H 31 THR N -5.456 ? ? . . 0.948 1DHN 35 ALA H 35 ALA N 1.613 ? ? . . 0.969 1DHN 36 LYS H 36 LYS N 5.075 ? ? . . 0.762 1DHN 37 GLN H 37 GLN N -1.739 ? ? . . 0.549 1DHN 40 LYS H 40 LYS N 3.075 ? ? . . 0.762 1DHN 45 LYS H 45 LYS N -4.825 ? ? . . 0.750 1DHN 46 GLY H 46 GLY N 12.953 ? ? . . 0.867 1DHN 47 VAL H 47 VAL N 14.394 ? ? . . 0.663 1DHN 48 GLN H 48 GLN N 1.056 ? ? . . 0.693 1DHN 49 LYS H 49 LYS N -11.799 ? ? . . 0.792 1DHN 50 VAL H 50 VAL N -12.307 ? ? . . 0.471 1DHN 52 LEU H 52 LEU N -4.280 ? ? . . 1.134 1DHN 54 GLY H 54 GLY N 6.045 ? ? . . 0.753 1DHN 56 SER H 56 SER N -0.678 ? ? . . 0.936 1DHN 57 GLU H 57 GLU N -6.261 ? ? . . 0.780 1DHN 58 LYS H 58 LYS N -6.516 ? ? . . 0.966 1DHN 59 LEU H 59 LEU N -1.156 ? ? . . 0.837 1DHN 61 GLN H 61 GLN N -4.414 ? ? . . 0.906 1DHN 62 LYS H 62 LYS N -4.610 ? ? . . 0.774 1DHN 63 ILE H 63 ILE N -4.059 ? ? . . 1.065 1DHN 65 GLN H 65 GLN N -3.394 ? ? . . 0.882 1DHN 66 GLU H 66 GLU N -2.933 ? ? . . 0.864 1DHN 67 ALA H 67 ALA N -4.649 ? ? . . 0.693 1DHN 69 VAL H 69 VAL N -0.444 ? ? . . 1.080 1DHN 70 GLN H 70 GLN N -8.588 ? ? . . 0.690 1DHN 73 ARG H 73 ARG N -4.395 ? ? . . 0.876 1DHN 75 THR H 75 THR N 9.193 ? ? . . 0.618 1DHN 76 SER H 76 SER N -3.992 ? ? . . 1.233 1DHN 79 GLU H 79 GLU N 1.849 ? ? . . 0.984 1DHN 80 LEU H 80 LEU N -5.794 ? ? . . 0.828 1DHN 81 GLU H 81 GLU N -6.308 ? ? . . 1.023 1DHN 82 GLN H 82 GLN N -3.109 ? ? . . 0.711 1DHN 83 VAL H 83 VAL N -1.915 ? ? . . 0.783 1DHN 85 LYS H 85 LYS N -7.502 ? ? . . 0.597 1DHN 87 VAL H 87 VAL N -1.658 ? ? . . 0.762 1DHN 88 LYS H 88 LYS N -2.778 ? ? . . 1.302 1DHN 89 GLY H 89 GLY N -1.829 ? ? . . 1.251 1DHN 91 GLY H 91 GLY N -3.170 ? ? . . 2.520 1DHN 92 LEU H 92 LEU N -0.532 ? ? . . 0.903 1DHN 94 HIS H 94 HIS N -1.577 ? ? . . 0.492 stop_ save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Sample_label $sample stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 4 LEU H 4 LEU N -1.700 ? ? . . 0.864 1DHN 5 VAL H 5 VAL N 3.633 ? ? . . 0.876 1DHN 6 VAL H 6 VAL N 3.592 ? ? . . 0.444 1DHN 7 VAL H 7 VAL N 4.665 ? ? . . 0.807 1DHN 8 VAL H 8 VAL N 3.336 ? ? . . 0.813 1DHN 9 THR H 9 THR N 1.448 ? ? . . 1.008 1DHN 10 SER H 10 SER N -2.468 ? ? . . 0.855 1DHN 11 GLU H 11 GLU N -3.044 ? ? . . 1.131 1DHN 13 LEU H 13 LEU N -5.025 ? ? . . 1.485 1DHN 14 LYS H 14 LYS N -3.037 ? ? . . 0.792 1DHN 15 GLU H 15 GLU N -2.910 ? ? . . 1.092 1DHN 16 GLU H 16 GLU N -4.457 ? ? . . 1.260 1DHN 17 VAL H 17 VAL N -5.289 ? ? . . 1.110 1DHN 18 ARG H 18 ARG N -2.982 ? ? . . 0.771 1DHN 21 PHE H 21 PHE N -3.149 ? ? . . 1.128 1DHN 23 GLN H 23 GLN N 1.683 ? ? . . 0.807 1DHN 25 GLU H 25 GLU N 3.820 ? ? . . 0.768 1DHN 26 VAL H 26 VAL N 3.026 ? ? . . 0.882 1DHN 27 ARG H 27 ARG N 3.950 ? ? . . 0.906 1DHN 28 LEU H 28 LEU N 3.296 ? ? . . 0.600 1DHN 29 VAL H 29 VAL N 0.853 ? ? . . 0.987 1DHN 30 THR H 30 THR N 2.103 ? ? . . 0.525 1DHN 32 GLU H 32 GLU N -1.798 ? ? . . 0.996 1DHN 34 ASP H 34 ASP N 0.969 ? ? . . 0.765 1DHN 35 ALA H 35 ALA N -1.261 ? ? . . 0.879 1DHN 36 LYS H 36 LYS N -2.681 ? ? . . 1.050 1DHN 37 GLN H 37 GLN N -0.322 ? ? . . 0.957 1DHN 38 VAL H 38 VAL N 0.985 ? ? . . 0.957 1DHN 41 GLU H 41 GLU N 0.811 ? ? . . 0.792 1DHN 42 ILE H 42 ILE N 0.191 ? ? . . 0.687 1DHN 44 LYS H 44 LYS N -1.625 ? ? . . 0.867 1DHN 45 LYS H 45 LYS N 0.649 ? ? . . 0.783 1DHN 46 GLY H 46 GLY N -0.667 ? ? . . 0.768 1DHN 47 VAL H 47 VAL N -5.607 ? ? . . 1.155 1DHN 48 GLN H 48 GLN N -2.290 ? ? . . 0.768 1DHN 49 LYS H 49 LYS N -3.662 ? ? . . 1.233 1DHN 50 VAL H 50 VAL N 1.130 ? ? . . 0.723 1DHN 51 VAL H 51 VAL N 3.748 ? ? . . 0.468 1DHN 52 LEU H 52 LEU N 3.725 ? ? . . 0.417 1DHN 53 VAL H 53 VAL N 4.379 ? ? . . 0.921 1DHN 54 GLY H 54 GLY N 3.442 ? ? . . 0.705 1DHN 55 VAL H 55 VAL N 3.484 ? ? . . 0.717 1DHN 56 SER H 56 SER N 3.373 ? ? . . 0.732 1DHN 57 GLU H 57 GLU N 0.312 ? ? . . 0.906 1DHN 58 LYS H 58 LYS N 1.647 ? ? . . 0.918 1DHN 59 LEU H 59 LEU N 1.239 ? ? . . 0.849 1DHN 60 LEU H 60 LEU N 0.607 ? ? . . 0.786 1DHN 61 GLN H 61 GLN N 0.262 ? ? . . 0.837 1DHN 62 LYS H 62 LYS N 2.025 ? ? . . 0.690 1DHN 63 ILE H 63 ILE N 1.166 ? ? . . 0.828 1DHN 64 LYS H 64 LYS N 0.552 ? ? . . 0.705 1DHN 65 GLN H 65 GLN N 1.977 ? ? . . 0.798 1DHN 66 GLU H 66 GLU N 1.608 ? ? . . 0.987 1DHN 67 ALA H 67 ALA N 0.962 ? ? . . 0.606 1DHN 68 ASN H 68 ASN N -0.065 ? ? . . 1.002 1DHN 69 VAL H 69 VAL N -2.326 ? ? . . 1.122 1DHN 70 GLN H 70 GLN N -2.355 ? ? . . 0.816 1DHN 72 TYR H 72 TYR N 4.050 ? ? . . 0.681 1DHN 73 ARG H 73 ARG N 5.376 ? ? . . 0.744 1DHN 75 THR H 75 THR N 1.085 ? ? . . 0.831 1DHN 76 SER H 76 SER N 1.576 ? ? . . 1.128 1DHN 78 ASP H 78 ASP N -0.197 ? ? . . 1.533 1DHN 79 GLU H 79 GLU N -0.863 ? ? . . 0.990 1DHN 80 LEU H 80 LEU N 0.831 ? ? . . 0.759 1DHN 81 GLU H 81 GLU N 0.884 ? ? . . 0.741 1DHN 82 GLN H 82 GLN N -1.424 ? ? . . 0.693 1DHN 83 VAL H 83 VAL N 0.888 ? ? . . 0.741 1DHN 84 VAL H 84 VAL N 1.323 ? ? . . 1.008 1DHN 85 LYS H 85 LYS N 0.484 ? ? . . 0.585 1DHN 86 ASP H 86 ASP N -2.021 ? ? . . 0.792 1DHN 87 VAL H 87 VAL N 1.187 ? ? . . 0.837 1DHN 88 LYS H 88 LYS N 0.724 ? ? . . 1.134 1DHN 89 GLY H 89 GLY N -0.386 ? ? . . 1.047 1DHN 91 GLY H 91 GLY N -0.826 ? ? . . 2.760 1DHN 92 LEU H 92 LEU N 0.129 ? ? . . 0.804 1DHN 94 HIS H 94 HIS N 0.221 ? ? . . 0.549 stop_ save_