data_25137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand-induced folding of a receiver domain ; _BMRB_accession_number 25137 _BMRB_flat_file_name bmr25137.str _Entry_type original _Submission_date 2014-08-08 _Accession_date 2014-08-08 _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 Ocasio Victor J. . 2 Correa Fernando . . 3 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 705 "13C chemical shifts" 530 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 update BMRB 'update entry citation' 2015-02-09 original author 'original release' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand-induced folding of a two-component signaling receiver domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25629646 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ocasio Victor J. . 2 Correa Fernando . . 3 Gardner Kevin H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1353 _Page_last 1363 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EL_LovR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EL_LovR $EL_LovR 'BERYLLIUM TRIFLUORIDE ION' $entity_BEF Magnesium $entity_MG 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_EL_LovR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EL_LovR _Molecular_mass 13259.346 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; GAMGMPKVLVLEDEPLIAMN LQYAFEDEGAEVVVAATCEQ ALKSLADNPIDVAVLDVNLG PKSHCGPVADALKQRAIPFI LHTGDLDRHGELLRKIDAPV MAKPADTSDVAKRALEMCGG DKEPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 MET 6 6 PRO 7 7 LYS 8 8 VAL 9 9 LEU 10 10 VAL 11 11 LEU 12 12 GLU 13 13 ASP 14 14 GLU 15 15 PRO 16 16 LEU 17 17 ILE 18 18 ALA 19 19 MET 20 20 ASN 21 21 LEU 22 22 GLN 23 23 TYR 24 24 ALA 25 25 PHE 26 26 GLU 27 27 ASP 28 28 GLU 29 29 GLY 30 30 ALA 31 31 GLU 32 32 VAL 33 33 VAL 34 34 VAL 35 35 ALA 36 36 ALA 37 37 THR 38 38 CYS 39 39 GLU 40 40 GLN 41 41 ALA 42 42 LEU 43 43 LYS 44 44 SER 45 45 LEU 46 46 ALA 47 47 ASP 48 48 ASN 49 49 PRO 50 50 ILE 51 51 ASP 52 52 VAL 53 53 ALA 54 54 VAL 55 55 LEU 56 56 ASP 57 57 VAL 58 58 ASN 59 59 LEU 60 60 GLY 61 61 PRO 62 62 LYS 63 63 SER 64 64 HIS 65 65 CYS 66 66 GLY 67 67 PRO 68 68 VAL 69 69 ALA 70 70 ASP 71 71 ALA 72 72 LEU 73 73 LYS 74 74 GLN 75 75 ARG 76 76 ALA 77 77 ILE 78 78 PRO 79 79 PHE 80 80 ILE 81 81 LEU 82 82 HIS 83 83 THR 84 84 GLY 85 85 ASP 86 86 LEU 87 87 ASP 88 88 ARG 89 89 HIS 90 90 GLY 91 91 GLU 92 92 LEU 93 93 LEU 94 94 ARG 95 95 LYS 96 96 ILE 97 97 ASP 98 98 ALA 99 99 PRO 100 100 VAL 101 101 MET 102 102 ALA 103 103 LYS 104 104 PRO 105 105 ALA 106 106 ASP 107 107 THR 108 108 SER 109 109 ASP 110 110 VAL 111 111 ALA 112 112 LYS 113 113 ARG 114 114 ALA 115 115 LEU 116 116 GLU 117 117 MET 118 118 CYS 119 119 GLY 120 120 GLY 121 121 ASP 122 122 LYS 123 123 GLU 124 124 PRO 125 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BEF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'BERYLLIUM TRIFLUORIDE ION' _BMRB_code BEF _PDB_code BEF _Molecular_mass 66.007 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons BE BE BE . -1 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 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 BE F1 ? ? SING BE F2 ? ? SING BE F3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? 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 $EL_LovR a-proteobacteria 314225 Bacteria . Erythrobacter litoralis HTCC2594 ELI_07655 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 $EL_LovR 'recombinant technology' . Escherichia coli . pHis-parallel stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium azide' 3 mM 'natural abundance' DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' 'AEBSF protease inhibitor' 1.8 mg/mL 'natural abundance' D2O 10 % 'natural abundance' $EL_LovR 500 uM '[U-100% 13C; U-100% 15N]' $entity_BEF 15 mM 'natural abundance' $entity_MG 10 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 9.0.0-b114 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0 . M pH 7.5 . pH pressure 1 . atm temperature 273 . 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_ ################################### # 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EL_LovR _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 1 1 GLY HA2 H 3.9170 0.0000 2 2 1 1 GLY HA3 H 3.9170 0.0000 2 3 1 1 GLY C C 174.0100 0.0000 1 4 1 1 GLY CA C 45.3876 0.0000 1 5 2 2 ALA H H 7.9827 0.0000 1 6 2 2 ALA HA H 4.3571 0.0000 1 7 2 2 ALA HB H 1.4030 0.0000 1 8 2 2 ALA C C 177.8112 0.0000 1 9 2 2 ALA CA C 52.6516 0.0000 1 10 2 2 ALA CB C 19.4882 0.0000 1 11 2 2 ALA N N 123.4233 0.0000 1 12 3 3 MET H H 8.5700 0.0000 1 13 3 3 MET HA H 4.4816 0.0000 1 14 3 3 MET HB2 H 2.1100 0.0000 2 15 3 3 MET HB3 H 2.0300 0.0000 2 16 3 3 MET HG2 H 2.6200 0.0000 2 17 3 3 MET HG3 H 2.5400 0.0000 2 18 3 3 MET HE H 2.0700 0.0000 1 19 3 3 MET C C 176.5691 0.0000 1 20 3 3 MET CA C 55.5700 0.0000 1 21 3 3 MET CB C 32.9000 0.0000 1 22 3 3 MET CG C 32.2000 0.0000 1 23 3 3 MET CE C 16.9000 0.0000 1 24 3 3 MET N N 119.3900 0.0000 1 25 4 4 GLY H H 8.3700 0.0000 1 26 4 4 GLY HA2 H 3.9400 0.0000 2 27 4 4 GLY HA3 H 3.8490 0.0000 2 28 4 4 GLY C C 173.6302 0.0000 1 29 4 4 GLY CA C 45.2700 0.0000 1 30 4 4 GLY N N 110.1300 0.0000 1 31 5 5 MET H H 8.2100 0.0000 1 32 5 5 MET HA H 4.7800 0.0000 1 33 5 5 MET HB2 H 1.9770 0.0000 2 34 5 5 MET HB3 H 2.0728 0.0000 2 35 5 5 MET HG2 H 2.5200 0.0000 2 36 5 5 MET HG3 H 2.6600 0.0000 2 37 5 5 MET HE H 2.0408 0.0000 1 38 5 5 MET CA C 53.6300 0.0000 1 39 5 5 MET CB C 33.1400 0.0000 1 40 5 5 MET CG C 32.0600 0.0000 1 41 5 5 MET CE C 17.3920 0.0000 1 42 5 5 MET N N 121.5700 0.0000 1 43 6 6 PRO HA H 4.5050 0.0000 1 44 6 6 PRO HB2 H 1.5410 0.0000 2 45 6 6 PRO HB3 H 2.1934 0.0000 2 46 6 6 PRO HG2 H 2.0100 0.0000 2 47 6 6 PRO HG3 H 1.9700 0.0000 2 48 6 6 PRO HD2 H 3.6830 0.0000 2 49 6 6 PRO HD3 H 3.8873 0.0000 2 50 6 6 PRO C C 174.5200 0.0000 1 51 6 6 PRO CA C 62.9800 0.0000 1 52 6 6 PRO CB C 32.4000 0.0000 1 53 6 6 PRO CG C 28.1500 0.0000 1 54 6 6 PRO CD C 50.6000 0.0000 1 55 7 7 LYS H H 9.6745 0.0000 1 56 7 7 LYS HA H 5.0002 0.0000 1 57 7 7 LYS HB2 H 1.7550 0.0000 2 58 7 7 LYS HB3 H 1.7640 0.0000 2 59 7 7 LYS HG2 H 1.3200 0.0000 2 60 7 7 LYS HG3 H 1.3210 0.0000 2 61 7 7 LYS HD2 H 1.5750 0.0000 2 62 7 7 LYS HD3 H 1.5670 0.0000 2 63 7 7 LYS HE2 H 2.9070 0.0000 2 64 7 7 LYS HE3 H 2.9040 0.0000 2 65 7 7 LYS C C 175.9200 0.0000 1 66 7 7 LYS CA C 54.9114 0.0000 1 67 7 7 LYS CB C 33.6351 0.0000 1 68 7 7 LYS CG C 25.0840 0.0000 1 69 7 7 LYS CD C 28.8240 0.0000 1 70 7 7 LYS CE C 42.0160 0.0000 1 71 7 7 LYS N N 123.4427 0.0000 1 72 8 8 VAL H H 8.8506 0.0000 1 73 8 8 VAL HA H 4.7235 0.0000 1 74 8 8 VAL HB H 1.2416 0.0000 1 75 8 8 VAL HG1 H -0.3003 0.0000 2 76 8 8 VAL HG2 H 0.2407 0.0000 2 77 8 8 VAL C C 174.6300 0.0000 1 78 8 8 VAL CA C 59.7259 0.0000 1 79 8 8 VAL CB C 34.9909 0.0000 1 80 8 8 VAL CG1 C 19.2798 0.0000 2 81 8 8 VAL CG2 C 20.2700 0.0000 2 82 8 8 VAL N N 125.8591 0.0000 1 83 9 9 LEU H H 7.8815 0.0000 1 84 9 9 LEU HA H 5.1897 0.0000 1 85 9 9 LEU HB2 H 1.6438 0.0000 2 86 9 9 LEU HB3 H 1.2173 0.0000 2 87 9 9 LEU HG H 1.2839 0.0000 1 88 9 9 LEU HD1 H 0.7610 0.0000 2 89 9 9 LEU HD2 H 0.6430 0.0000 2 90 9 9 LEU C C 174.0900 0.0000 1 91 9 9 LEU CA C 53.0895 0.0000 1 92 9 9 LEU CB C 45.0070 0.0000 1 93 9 9 LEU CG C 27.8321 0.0000 1 94 9 9 LEU CD1 C 23.7020 0.0000 2 95 9 9 LEU CD2 C 26.0700 0.0000 2 96 9 9 LEU N N 127.1135 0.0000 1 97 10 10 VAL H H 8.9518 0.0000 1 98 10 10 VAL HA H 4.6474 0.0000 1 99 10 10 VAL HB H 1.8550 0.0000 1 100 10 10 VAL HG1 H 0.9789 0.0000 2 101 10 10 VAL HG2 H 0.7270 0.0000 2 102 10 10 VAL C C 172.9000 0.0000 1 103 10 10 VAL CA C 61.2057 0.0000 1 104 10 10 VAL CB C 34.5415 0.0000 1 105 10 10 VAL CG1 C 21.7000 0.0000 2 106 10 10 VAL CG2 C 22.1520 0.0000 2 107 10 10 VAL N N 128.0244 0.0000 1 108 11 11 LEU H H 8.4334 0.0000 1 109 11 11 LEU HA H 5.5041 0.0000 1 110 11 11 LEU HB2 H 0.8500 0.0000 2 111 11 11 LEU HB3 H 2.1000 0.0000 2 112 11 11 LEU HG H 0.8500 0.0000 1 113 11 11 LEU HD1 H 0.5100 0.0000 2 114 11 11 LEU HD2 H 0.4990 0.0000 2 115 11 11 LEU C C 174.4500 0.0000 1 116 11 11 LEU CA C 52.3277 0.0000 1 117 11 11 LEU CB C 45.0000 0.0000 1 118 11 11 LEU CG C 28.3000 0.0000 1 119 11 11 LEU CD1 C 23.3000 0.0000 2 120 11 11 LEU CD2 C 22.7800 0.0000 2 121 11 11 LEU N N 128.9790 0.0000 1 122 12 12 GLU H H 8.5324 0.0000 1 123 12 12 GLU HA H 4.2940 0.0000 1 124 12 12 GLU HB2 H 2.4898 0.0000 2 125 12 12 GLU HB3 H 1.4384 0.0000 2 126 12 12 GLU HG2 H 2.0340 0.0000 2 127 12 12 GLU HG3 H 2.3350 0.0000 2 128 12 12 GLU C C 173.1200 0.0000 1 129 12 12 GLU CA C 56.9639 0.0000 1 130 12 12 GLU CB C 32.2007 0.0000 1 131 12 12 GLU CG C 37.6360 0.0000 1 132 12 12 GLU N N 128.1579 0.0000 1 133 13 13 ASP H H 8.8032 0.0000 1 134 13 13 ASP HA H 4.6590 0.0000 1 135 13 13 ASP HB2 H 2.8060 0.0000 2 136 13 13 ASP HB3 H 2.6900 0.0000 2 137 13 13 ASP C C 176.0900 0.0000 1 138 13 13 ASP CA C 55.1400 0.0000 1 139 13 13 ASP CB C 40.5244 0.0000 1 140 13 13 ASP N N 123.0769 0.0000 1 141 14 14 GLU H H 10.0770 0.0000 1 142 14 14 GLU HA H 4.8085 0.0000 1 143 14 14 GLU HB2 H 2.0920 0.0000 2 144 14 14 GLU HB3 H 2.0920 0.0000 2 145 14 14 GLU HG2 H 2.3014 0.0000 2 146 14 14 GLU HG3 H 2.2114 0.0000 2 147 14 14 GLU CA C 54.5744 0.0000 1 148 14 14 GLU CB C 29.3100 0.0000 1 149 14 14 GLU CG C 37.3834 0.0000 1 150 14 14 GLU N N 126.6854 0.0000 1 151 15 15 PRO HA H 4.2730 0.0000 1 152 15 15 PRO HB2 H 1.9500 0.0000 2 153 15 15 PRO HB3 H 2.3600 0.0000 2 154 15 15 PRO HG2 H 2.0770 0.0000 2 155 15 15 PRO HG3 H 2.0470 0.0000 2 156 15 15 PRO HD2 H 3.9800 0.0000 2 157 15 15 PRO HD3 H 4.2700 0.0000 2 158 15 15 PRO C C 179.1100 0.0000 1 159 15 15 PRO CA C 65.4722 0.0000 1 160 15 15 PRO CB C 32.4619 0.0000 1 161 15 15 PRO CG C 27.3780 0.0000 1 162 15 15 PRO CD C 51.6600 0.0000 1 163 16 16 LEU H H 8.8514 0.0000 1 164 16 16 LEU HA H 4.1310 0.0000 1 165 16 16 LEU HB2 H 1.7351 0.0000 2 166 16 16 LEU HB3 H 1.5982 0.0000 2 167 16 16 LEU HG H 1.6639 0.0000 1 168 16 16 LEU HD1 H 0.9000 0.0000 2 169 16 16 LEU HD2 H 0.9240 0.0000 2 170 16 16 LEU C C 179.2600 0.0000 1 171 16 16 LEU CA C 58.3061 0.0000 1 172 16 16 LEU CB C 41.7312 0.0000 1 173 16 16 LEU CG C 27.3072 0.0000 1 174 16 16 LEU CD1 C 24.2020 0.0000 2 175 16 16 LEU CD2 C 24.4000 0.0000 2 176 16 16 LEU N N 118.3583 0.0000 1 177 17 17 ILE H H 6.8860 0.0000 1 178 17 17 ILE HA H 3.8320 0.0000 1 179 17 17 ILE HB H 1.8550 0.0000 1 180 17 17 ILE HG12 H 1.5360 0.0000 2 181 17 17 ILE HG13 H 1.2170 0.0000 2 182 17 17 ILE HG2 H 0.9650 0.0000 1 183 17 17 ILE HD1 H 0.7870 0.0000 1 184 17 17 ILE C C 178.2300 0.0000 1 185 17 17 ILE CA C 63.3445 0.0000 1 186 17 17 ILE CB C 36.5636 0.0000 1 187 17 17 ILE CG1 C 27.8350 0.0000 1 188 17 17 ILE CG2 C 17.1810 0.0000 1 189 17 17 ILE CD1 C 12.2690 0.0000 1 190 17 17 ILE N N 117.6801 0.0000 1 191 18 18 ALA H H 7.9877 0.0000 1 192 18 18 ALA HA H 3.7200 0.0000 1 193 18 18 ALA HB H 1.3290 0.0000 1 194 18 18 ALA C C 178.9000 0.0000 1 195 18 18 ALA CA C 55.8900 0.0000 1 196 18 18 ALA CB C 18.1647 0.0000 1 197 18 18 ALA N N 122.3209 0.0000 1 198 19 19 MET H H 8.2035 0.0000 1 199 19 19 MET HA H 3.9990 0.0000 1 200 19 19 MET HB2 H 2.0728 0.0000 2 201 19 19 MET HB3 H 2.0021 0.0000 2 202 19 19 MET HG2 H 2.3500 0.0000 2 203 19 19 MET HG3 H 2.4250 0.0000 2 204 19 19 MET HE H 2.0350 0.0000 1 205 19 19 MET C C 177.1800 0.0000 1 206 19 19 MET CA C 58.1436 0.0000 1 207 19 19 MET CB C 32.8517 0.0000 1 208 19 19 MET CG C 31.9000 0.0000 1 209 19 19 MET CE C 17.2000 0.0000 1 210 19 19 MET N N 115.8067 0.0000 1 211 20 20 ASN H H 7.8391 0.0000 1 212 20 20 ASN HA H 4.5450 0.0000 1 213 20 20 ASN HB2 H 2.9840 0.0000 2 214 20 20 ASN HB3 H 2.8950 0.0000 2 215 20 20 ASN HD21 H 7.5309 0.0000 2 216 20 20 ASN HD22 H 6.8374 0.0000 2 217 20 20 ASN C C 179.5900 0.0000 1 218 20 20 ASN CA C 56.2218 0.0000 1 219 20 20 ASN CB C 38.0054 0.0000 1 220 20 20 ASN N N 117.8428 0.0000 1 221 20 20 ASN ND2 N 110.9032 0.0000 1 222 21 21 LEU H H 8.6011 0.0000 1 223 21 21 LEU HA H 4.0550 0.0000 1 224 21 21 LEU HB2 H 1.4308 0.0000 2 225 21 21 LEU HB3 H 2.1569 0.0000 2 226 21 21 LEU HG H 1.8300 0.0000 1 227 21 21 LEU HD1 H 0.9690 0.0000 2 228 21 21 LEU HD2 H 0.7870 0.0000 2 229 21 21 LEU C C 177.7500 0.0000 1 230 21 21 LEU CA C 58.2678 0.0000 1 231 21 21 LEU CB C 42.6049 0.0000 1 232 21 21 LEU CG C 27.4300 0.0000 1 233 21 21 LEU CD1 C 27.1220 0.0000 2 234 21 21 LEU CD2 C 24.2480 0.0000 2 235 21 21 LEU N N 121.7487 0.0000 1 236 22 22 GLN H H 8.7492 0.0000 1 237 22 22 GLN HA H 3.9350 0.0000 1 238 22 22 GLN HB2 H 1.9811 0.0000 2 239 22 22 GLN HB3 H 2.2642 0.0000 2 240 22 22 GLN HG2 H 2.0288 0.0000 2 241 22 22 GLN HG3 H 2.0888 0.0000 2 242 22 22 GLN HE21 H 6.4402 0.0000 2 243 22 22 GLN HE22 H 7.7523 0.0000 2 244 22 22 GLN C C 178.0700 0.0000 1 245 22 22 GLN CA C 60.4634 0.0000 1 246 22 22 GLN CB C 26.9025 0.0000 1 247 22 22 GLN CG C 32.1680 0.0000 1 248 22 22 GLN N N 120.9912 0.0000 1 249 22 22 GLN NE2 N 109.5219 0.0000 1 250 23 23 TYR H H 8.4496 0.0000 1 251 23 23 TYR HA H 4.5170 0.0000 1 252 23 23 TYR HB2 H 3.2940 0.0000 2 253 23 23 TYR HB3 H 3.0730 0.0000 2 254 23 23 TYR HD1 H 7.1650 0.0000 3 255 23 23 TYR HD2 H 7.1650 0.0000 3 256 23 23 TYR HE1 H 6.8088 0.0000 3 257 23 23 TYR HE2 H 6.8088 0.0000 3 258 23 23 TYR C C 178.2100 0.0000 1 259 23 23 TYR CA C 59.4252 0.0000 1 260 23 23 TYR CB C 36.9752 0.0000 1 261 23 23 TYR CD1 C 132.0686 0.0000 3 262 23 23 TYR CD2 C 132.0686 0.0000 3 263 23 23 TYR CE1 C 117.9664 0.0000 3 264 23 23 TYR CE2 C 117.9664 0.0000 3 265 23 23 TYR N N 117.4461 0.0000 1 266 24 24 ALA H H 7.7647 0.0000 1 267 24 24 ALA HA H 4.1000 0.0000 1 268 24 24 ALA HB H 1.2800 0.0000 1 269 24 24 ALA C C 180.9100 0.0000 1 270 24 24 ALA CA C 55.0598 0.0000 1 271 24 24 ALA CB C 18.0698 0.0000 1 272 24 24 ALA N N 121.6267 0.0000 1 273 25 25 PHE H H 8.3485 0.0000 1 274 25 25 PHE HA H 3.9400 0.0000 1 275 25 25 PHE HB2 H 2.6540 0.0000 2 276 25 25 PHE HB3 H 2.9700 0.0000 2 277 25 25 PHE HD1 H 7.1200 0.0000 3 278 25 25 PHE HD2 H 7.1200 0.0000 3 279 25 25 PHE HE1 H 7.0366 0.0000 3 280 25 25 PHE HE2 H 7.0366 0.0000 3 281 25 25 PHE HZ H 6.8310 0.0000 1 282 25 25 PHE C C 179.0900 0.0000 1 283 25 25 PHE CA C 63.4525 0.0000 1 284 25 25 PHE CB C 39.4844 0.0000 1 285 25 25 PHE CD1 C 131.7400 0.0000 3 286 25 25 PHE CD2 C 131.7400 0.0000 3 287 25 25 PHE CE1 C 130.8959 0.0000 3 288 25 25 PHE CE2 C 130.8959 0.0000 3 289 25 25 PHE CZ C 129.0433 0.0000 1 290 25 25 PHE N N 115.5891 0.0000 1 291 26 26 GLU H H 8.8217 0.0000 1 292 26 26 GLU HA H 4.4290 0.0000 1 293 26 26 GLU HB2 H 2.2679 0.0000 2 294 26 26 GLU HB3 H 2.0786 0.0000 2 295 26 26 GLU HG2 H 2.4413 0.0000 2 296 26 26 GLU HG3 H 2.7185 0.0000 2 297 26 26 GLU C C 181.6800 0.0000 1 298 26 26 GLU CA C 59.7371 0.0000 1 299 26 26 GLU CB C 28.9246 0.0000 1 300 26 26 GLU CG C 37.4340 0.0000 1 301 26 26 GLU N N 121.1976 0.0000 1 302 27 27 ASP H H 8.4236 0.0000 1 303 27 27 ASP HA H 4.4680 0.0000 1 304 27 27 ASP HB2 H 2.6710 0.0000 2 305 27 27 ASP HB3 H 2.8050 0.0000 2 306 27 27 ASP C C 177.8800 0.0000 1 307 27 27 ASP CA C 56.9957 0.0000 1 308 27 27 ASP CB C 40.6398 0.0000 1 309 27 27 ASP N N 121.8460 0.0000 1 310 28 28 GLU H H 7.1696 0.0000 1 311 28 28 GLU HA H 4.3310 0.0000 1 312 28 28 GLU HB2 H 1.7905 0.0000 2 313 28 28 GLU HB3 H 2.3811 0.0000 2 314 28 28 GLU HG2 H 2.3328 0.0000 2 315 28 28 GLU HG3 H 1.9667 0.0000 2 316 28 28 GLU C C 176.4600 0.0000 1 317 28 28 GLU CA C 55.3951 0.0000 1 318 28 28 GLU CB C 30.2644 0.0000 1 319 28 28 GLU CG C 35.0079 0.0000 1 320 28 28 GLU N N 115.7590 0.0000 1 321 29 29 GLY H H 7.8893 0.0000 1 322 29 29 GLY HA2 H 4.2450 0.0000 2 323 29 29 GLY HA3 H 3.7630 0.0000 2 324 29 29 GLY C C 173.1600 0.0000 1 325 29 29 GLY CA C 45.5888 0.0000 1 326 29 29 GLY N N 106.8990 0.0000 1 327 30 30 ALA H H 7.7429 0.0000 1 328 30 30 ALA HA H 4.6800 0.0000 1 329 30 30 ALA HB H 1.2650 0.0000 1 330 30 30 ALA C C 175.8800 0.0000 1 331 30 30 ALA CA C 50.6656 0.0000 1 332 30 30 ALA CB C 21.8820 0.0000 1 333 30 30 ALA N N 121.0072 0.0000 1 334 31 31 GLU H H 8.5947 0.0000 1 335 31 31 GLU HA H 4.6640 0.0000 1 336 31 31 GLU HB2 H 1.9117 0.0000 2 337 31 31 GLU HB3 H 1.9117 0.0000 2 338 31 31 GLU HG2 H 2.2599 0.0000 2 339 31 31 GLU HG3 H 2.0661 0.0000 2 340 31 31 GLU C C 175.4300 0.0000 1 341 31 31 GLU CA C 55.1356 0.0000 1 342 31 31 GLU CB C 32.1256 0.0000 1 343 31 31 GLU CG C 36.8060 0.0000 1 344 31 31 GLU N N 120.0654 0.0000 1 345 32 32 VAL H H 8.8723 0.0000 1 346 32 32 VAL HA H 4.7870 0.0000 1 347 32 32 VAL HB H 1.8060 0.0000 1 348 32 32 VAL HG1 H 0.6690 0.0000 2 349 32 32 VAL HG2 H 0.8500 0.0000 2 350 32 32 VAL C C 175.2900 0.0000 1 351 32 32 VAL CA C 60.8019 0.0000 1 352 32 32 VAL CB C 34.9909 0.0000 1 353 32 32 VAL CG1 C 22.3980 0.0000 2 354 32 32 VAL CG2 C 23.3830 0.0000 2 355 32 32 VAL N N 123.4137 0.0000 1 356 33 33 VAL H H 9.0421 0.0000 1 357 33 33 VAL HA H 4.2260 0.0000 1 358 33 33 VAL HB H 1.8440 0.0000 1 359 33 33 VAL HG1 H 0.8010 0.0000 2 360 33 33 VAL HG2 H 0.7740 0.0000 2 361 33 33 VAL C C 173.8300 0.0000 1 362 33 33 VAL CA C 60.9900 0.0000 1 363 33 33 VAL CB C 33.7363 0.0000 1 364 33 33 VAL CG1 C 21.2000 0.0000 2 365 33 33 VAL CG2 C 20.8200 0.0000 2 366 33 33 VAL N N 128.1584 0.0000 1 367 34 34 VAL H H 8.5219 0.0000 1 368 34 34 VAL HA H 4.7510 0.0000 1 369 34 34 VAL HB H 1.8640 0.0000 1 370 34 34 VAL HG1 H 0.8000 0.0000 2 371 34 34 VAL HG2 H 0.6677 0.0000 2 372 34 34 VAL C C 175.1000 0.0000 1 373 34 34 VAL CA C 61.3889 0.0000 1 374 34 34 VAL CB C 33.1934 0.0000 1 375 34 34 VAL CG1 C 21.8900 0.0000 2 376 34 34 VAL CG2 C 22.4800 0.0000 2 377 34 34 VAL N N 126.2393 0.0000 1 378 35 35 ALA H H 9.3881 0.0000 1 379 35 35 ALA HA H 4.6820 0.0000 1 380 35 35 ALA HB H 1.2490 0.0000 1 381 35 35 ALA C C 174.3800 0.0000 1 382 35 35 ALA CA C 50.1541 0.0000 1 383 35 35 ALA CB C 22.9222 0.0000 1 384 35 35 ALA N N 129.9548 0.0000 1 385 36 36 ALA H H 8.5394 0.0000 1 386 36 36 ALA HA H 4.6320 0.0000 1 387 36 36 ALA HB H 1.4960 0.0000 1 388 36 36 ALA C C 176.4900 0.0000 1 389 36 36 ALA CA C 51.7780 0.0000 1 390 36 36 ALA CB C 21.5059 0.0000 1 391 36 36 ALA N N 121.0109 0.0000 1 392 37 37 THR H H 7.0187 0.0000 1 393 37 37 THR HA H 4.6200 0.0000 1 394 37 37 THR HB H 4.5730 0.0000 1 395 37 37 THR HG1 H 5.6300 0.0000 1 396 37 37 THR HG2 H 1.1750 0.0000 1 397 37 37 THR C C 174.7100 0.0000 1 398 37 37 THR CA C 57.5205 0.0000 1 399 37 37 THR CB C 72.9722 0.0000 1 400 37 37 THR CG2 C 21.5330 0.0000 1 401 37 37 THR N N 102.8800 0.0000 1 402 38 38 CYS H H 9.3983 0.0000 1 403 38 38 CYS HA H 3.6768 0.0000 1 404 38 38 CYS HB2 H 2.5750 0.0000 2 405 38 38 CYS HB3 H 2.8510 0.0000 2 406 38 38 CYS C C 176.0200 0.0000 1 407 38 38 CYS CA C 63.1793 0.0000 1 408 38 38 CYS CB C 26.3174 0.0000 1 409 38 38 CYS N N 120.5531 0.0000 1 410 39 39 GLU H H 8.9603 0.0000 1 411 39 39 GLU HA H 3.8290 0.0000 1 412 39 39 GLU HB2 H 2.0308 0.0000 2 413 39 39 GLU HB3 H 1.8746 0.0000 2 414 39 39 GLU HG2 H 2.3194 0.0000 2 415 39 39 GLU HG3 H 2.2307 0.0000 2 416 39 39 GLU C C 179.4700 0.0000 1 417 39 39 GLU CA C 60.5940 0.0000 1 418 39 39 GLU CB C 28.9632 0.0000 1 419 39 39 GLU CG C 36.8047 0.0000 1 420 39 39 GLU N N 118.5208 0.0000 1 421 40 40 GLN H H 7.8552 0.0000 1 422 40 40 GLN HA H 4.0210 0.0000 1 423 40 40 GLN HB2 H 2.0874 0.0000 2 424 40 40 GLN HB3 H 2.1720 0.0000 2 425 40 40 GLN HG2 H 2.4790 0.0000 2 426 40 40 GLN HG3 H 2.4790 0.0000 2 427 40 40 GLN HE21 H 7.4723 0.0000 2 428 40 40 GLN HE22 H 7.0312 0.0000 2 429 40 40 GLN C C 176.2110 0.0000 1 430 40 40 GLN CA C 58.3065 0.0000 1 431 40 40 GLN CB C 28.9246 0.0000 1 432 40 40 GLN CG C 33.6030 0.0000 1 433 40 40 GLN N N 118.6019 0.0000 1 434 40 40 GLN NE2 N 112.0140 0.0000 1 435 41 41 ALA H H 8.0094 0.0000 1 436 41 41 ALA HA H 3.7350 0.0000 1 437 41 41 ALA HB H 1.4140 0.0000 1 438 41 41 ALA C C 178.4400 0.0000 1 439 41 41 ALA CA C 55.1776 0.0000 1 440 41 41 ALA CB C 19.8715 0.0000 1 441 41 41 ALA N N 122.3946 0.0000 1 442 42 42 LEU H H 8.4974 0.0000 1 443 42 42 LEU HA H 3.8750 0.0000 1 444 42 42 LEU HB2 H 1.7847 0.0000 2 445 42 42 LEU HB3 H 1.3623 0.0000 2 446 42 42 LEU HG H 1.7053 0.0000 1 447 42 42 LEU HD1 H 0.7160 0.0000 2 448 42 42 LEU HD2 H 0.6808 0.0000 2 449 42 42 LEU C C 180.0800 0.0000 1 450 42 42 LEU CA C 58.0107 0.0000 1 451 42 42 LEU CB C 40.9610 0.0000 1 452 42 42 LEU CG C 27.0228 0.0000 1 453 42 42 LEU CD1 C 25.5080 0.0000 2 454 42 42 LEU CD2 C 22.8111 0.0000 2 455 42 42 LEU N N 116.8324 0.0000 1 456 43 43 LYS H H 7.5926 0.0000 1 457 43 43 LYS HA H 4.0654 0.0000 1 458 43 43 LYS HB2 H 1.8290 0.0000 2 459 43 43 LYS HB3 H 1.9156 0.0000 2 460 43 43 LYS HG2 H 1.4690 0.0000 2 461 43 43 LYS HG3 H 1.3990 0.0000 2 462 43 43 LYS HD2 H 1.6080 0.0000 2 463 43 43 LYS HD3 H 1.6490 0.0000 2 464 43 43 LYS HE2 H 3.2599 0.0000 2 465 43 43 LYS HE3 H 3.1070 0.0000 2 466 43 43 LYS C C 178.5000 0.0000 1 467 43 43 LYS CA C 59.2559 0.0000 1 468 43 43 LYS CB C 32.2947 0.0000 1 469 43 43 LYS CG C 25.3770 0.0000 1 470 43 43 LYS CD C 29.1270 0.0000 1 471 43 43 LYS CE C 42.4850 0.0000 1 472 43 43 LYS N N 121.0869 0.0000 1 473 44 44 SER H H 8.1000 0.0000 1 474 44 44 SER HA H 4.1300 0.0000 1 475 44 44 SER HB2 H 3.6900 0.0000 2 476 44 44 SER HB3 H 3.9000 0.0000 2 477 44 44 SER C C 176.4300 0.0000 1 478 44 44 SER CA C 62.9000 0.0000 1 479 44 44 SER CB C 62.9000 0.0000 1 480 44 44 SER N N 115.1500 0.0000 1 481 45 45 LEU H H 8.0500 0.0000 1 482 45 45 LEU HA H 4.1212 0.0000 1 483 45 45 LEU HB2 H 1.5944 0.0000 2 484 45 45 LEU HB3 H 1.5032 0.0000 2 485 45 45 LEU HG H 1.6800 0.0000 1 486 45 45 LEU HD1 H 0.6800 0.0000 2 487 45 45 LEU HD2 H 0.6800 0.0000 2 488 45 45 LEU C C 177.2600 0.0000 1 489 45 45 LEU CA C 56.7700 0.0000 1 490 45 45 LEU CB C 42.3890 0.0000 1 491 45 45 LEU CG C 26.9000 0.0000 1 492 45 45 LEU CD1 C 25.4000 0.0000 2 493 45 45 LEU CD2 C 25.4000 0.0000 2 494 45 45 LEU N N 120.0500 0.0000 1 495 46 46 ALA H H 7.3602 0.0000 1 496 46 46 ALA HA H 4.0935 0.0000 1 497 46 46 ALA HB H 1.4525 0.0000 1 498 46 46 ALA C C 179.3100 0.0000 1 499 46 46 ALA CA C 54.1263 0.0000 1 500 46 46 ALA CB C 18.4115 0.0000 1 501 46 46 ALA N N 119.9396 0.0000 1 502 47 47 ASP H H 7.5835 0.0000 1 503 47 47 ASP HA H 4.6100 0.0000 1 504 47 47 ASP HB2 H 2.5413 0.0000 2 505 47 47 ASP HB3 H 2.7180 0.0000 2 506 47 47 ASP C C 175.9300 0.0000 1 507 47 47 ASP CA C 55.0868 0.0000 1 508 47 47 ASP CB C 42.3638 0.0000 1 509 47 47 ASP N N 115.2772 0.0000 1 510 48 48 ASN H H 7.7271 0.0000 1 511 48 48 ASN HA H 5.2193 0.0000 1 512 48 48 ASN HB2 H 2.2539 0.0000 2 513 48 48 ASN HB3 H 2.5448 0.0000 2 514 48 48 ASN HD21 H 7.2396 0.0000 2 515 48 48 ASN HD22 H 7.9950 0.0000 2 516 48 48 ASN CA C 51.0959 0.0000 1 517 48 48 ASN CB C 42.3814 0.0000 1 518 48 48 ASN N N 116.9770 0.0000 1 519 48 48 ASN ND2 N 115.6971 0.0000 1 520 49 49 PRO HA H 4.5506 0.0000 1 521 49 49 PRO HB2 H 2.0400 0.0000 2 522 49 49 PRO HB3 H 2.0400 0.0000 2 523 49 49 PRO HG2 H 2.0700 0.0000 2 524 49 49 PRO HG3 H 2.0700 0.0000 2 525 49 49 PRO HD2 H 3.7620 0.0000 2 526 49 49 PRO HD3 H 3.6400 0.0000 2 527 49 49 PRO C C 174.8900 0.0000 1 528 49 49 PRO CA C 62.0925 0.0000 1 529 49 49 PRO CB C 29.9400 0.0000 1 530 49 49 PRO CG C 27.2800 0.0000 1 531 49 49 PRO CD C 50.2674 0.0000 1 532 50 50 ILE H H 7.4200 0.0000 1 533 50 50 ILE HA H 3.9080 0.0000 1 534 50 50 ILE HB H 1.8000 0.0000 1 535 50 50 ILE HG12 H 1.5266 0.0000 2 536 50 50 ILE HG13 H 1.0931 0.0000 2 537 50 50 ILE HG2 H 0.7800 0.0000 1 538 50 50 ILE HD1 H 0.4926 0.0000 1 539 50 50 ILE C C 174.8400 0.0000 1 540 50 50 ILE CA C 58.5800 0.0000 1 541 50 50 ILE CB C 38.8500 0.0000 1 542 50 50 ILE CG1 C 26.6400 0.0000 1 543 50 50 ILE CG2 C 19.0200 0.0000 1 544 50 50 ILE CD1 C 10.4970 0.0000 1 545 50 50 ILE N N 122.2800 0.0000 1 546 51 51 ASP H H 9.3100 0.0000 1 547 51 51 ASP HA H 4.7494 0.0000 1 548 51 51 ASP HB2 H 2.5758 0.0000 2 549 51 51 ASP HB3 H 2.7768 0.0000 2 550 51 51 ASP C C 175.1136 0.0000 1 551 51 51 ASP CA C 56.9300 0.0000 1 552 51 51 ASP CB C 44.3600 0.0000 1 553 51 51 ASP N N 123.7700 0.0000 1 554 52 52 VAL H H 7.5801 0.0000 1 555 52 52 VAL HA H 4.8740 0.0000 1 556 52 52 VAL HB H 2.2621 0.0000 1 557 52 52 VAL HG1 H 0.5256 0.0000 2 558 52 52 VAL HG2 H 1.0800 0.0000 2 559 52 52 VAL C C 171.1290 0.0000 1 560 52 52 VAL CA C 59.8500 0.0000 1 561 52 52 VAL CB C 32.9800 0.0000 1 562 52 52 VAL CG1 C 20.2860 0.0000 2 563 52 52 VAL CG2 C 20.7210 0.0000 2 564 52 52 VAL N N 114.4537 0.0000 1 565 53 53 ALA H H 7.7800 0.0000 1 566 53 53 ALA HA H 5.6654 0.0000 1 567 53 53 ALA HB H 1.2240 0.0000 1 568 53 53 ALA C C 175.1000 0.0000 1 569 53 53 ALA CA C 49.8100 0.0000 1 570 53 53 ALA CB C 25.7500 0.0000 1 571 53 53 ALA N N 124.6200 0.0000 1 572 54 54 VAL H H 8.7300 0.0000 1 573 54 54 VAL HA H 4.6472 0.0000 1 574 54 54 VAL HB H 1.9650 0.0000 1 575 54 54 VAL HG1 H 0.8925 0.0000 2 576 54 54 VAL HG2 H 1.2258 0.0000 2 577 54 54 VAL C C 174.0200 0.0000 1 578 54 54 VAL CA C 61.5800 0.0000 1 579 54 54 VAL CB C 34.3200 0.0000 1 580 54 54 VAL CG1 C 21.7810 0.0000 2 581 54 54 VAL CG2 C 21.7810 0.0000 2 582 54 54 VAL N N 118.9500 0.0000 1 583 55 55 LEU H H 9.2400 0.0000 1 584 55 55 LEU HA H 4.9530 0.0000 1 585 55 55 LEU HB2 H 1.4030 0.0000 2 586 55 55 LEU HB3 H 2.0168 0.0000 2 587 55 55 LEU HG H 1.4500 0.0000 1 588 55 55 LEU HD1 H 0.5370 0.0000 2 589 55 55 LEU HD2 H 0.2922 0.0000 2 590 55 55 LEU C C 176.1100 0.0000 1 591 55 55 LEU CA C 53.5400 0.0000 1 592 55 55 LEU CB C 42.6900 0.0000 1 593 55 55 LEU CG C 27.5000 0.0000 1 594 55 55 LEU CD1 C 24.1300 0.0000 2 595 55 55 LEU CD2 C 25.3360 0.0000 2 596 55 55 LEU N N 124.8200 0.0000 1 597 56 56 ASP H H 8.3600 0.0000 1 598 56 56 ASP HA H 5.6287 0.0000 1 599 56 56 ASP HB2 H 3.4008 0.0000 2 600 56 56 ASP HB3 H 2.4075 0.0000 2 601 56 56 ASP C C 174.4600 0.0000 1 602 56 56 ASP CA C 52.9300 0.0000 1 603 56 56 ASP CB C 43.4000 0.0000 1 604 56 56 ASP N N 124.2200 0.0000 1 605 57 57 VAL H H 7.0217 0.0000 1 606 57 57 VAL HA H 4.2387 0.0000 1 607 57 57 VAL HB H 1.8478 0.0000 1 608 57 57 VAL HG1 H 0.6510 0.0000 2 609 57 57 VAL HG2 H 0.9380 0.0000 2 610 57 57 VAL C C 175.4800 0.0000 1 611 57 57 VAL CA C 64.5645 0.0000 1 612 57 57 VAL CB C 32.5200 0.0000 1 613 57 57 VAL CG1 C 21.1620 0.0000 2 614 57 57 VAL CG2 C 23.3920 0.0000 2 615 57 57 VAL N N 119.5807 0.0000 1 616 58 58 ASN H H 8.6000 0.0000 1 617 58 58 ASN HA H 4.6930 0.0000 1 618 58 58 ASN HB2 H 2.9230 0.0000 2 619 58 58 ASN HB3 H 3.2900 0.0000 2 620 58 58 ASN HD21 H 7.9243 0.0000 2 621 58 58 ASN HD22 H 7.0071 0.0000 2 622 58 58 ASN C C 173.4000 0.0000 1 623 58 58 ASN CA C 53.5700 0.0000 1 624 58 58 ASN CB C 38.8200 0.0000 1 625 58 58 ASN N N 114.4900 0.0000 1 626 58 58 ASN ND2 N 113.8063 0.0000 1 627 59 59 LEU H H 8.2600 0.0000 1 628 59 59 LEU HA H 4.6470 0.0000 1 629 59 59 LEU HB2 H 1.6130 0.0000 2 630 59 59 LEU HB3 H 1.2680 0.0000 2 631 59 59 LEU HG H 1.3800 0.0000 1 632 59 59 LEU HD1 H 0.6370 0.0000 2 633 59 59 LEU HD2 H 0.5950 0.0000 2 634 59 59 LEU C C 175.3400 0.0000 1 635 59 59 LEU CA C 53.5500 0.0000 1 636 59 59 LEU CB C 41.4300 0.0000 1 637 59 59 LEU CG C 27.1000 0.0000 1 638 59 59 LEU CD1 C 26.9100 0.0000 2 639 59 59 LEU CD2 C 21.8000 0.0000 2 640 59 59 LEU N N 130.6700 0.0000 1 641 60 60 GLY H H 7.8600 0.0000 1 642 60 60 GLY HA2 H 4.4347 0.0000 2 643 60 60 GLY HA3 H 3.9500 0.0000 2 644 60 60 GLY CA C 44.6100 0.0000 1 645 60 60 GLY N N 109.0300 0.0000 1 646 61 61 PRO HA H 4.3850 0.0000 1 647 61 61 PRO HB2 H 2.3800 0.0000 2 648 61 61 PRO HB3 H 1.9600 0.0000 2 649 61 61 PRO HG2 H 1.9900 0.0000 2 650 61 61 PRO HG3 H 2.0500 0.0000 2 651 61 61 PRO HD2 H 3.7100 0.0000 2 652 61 61 PRO HD3 H 3.6300 0.0000 2 653 61 61 PRO C C 177.9600 0.0000 1 654 61 61 PRO CA C 64.8879 0.0000 1 655 61 61 PRO CB C 32.0701 0.0000 1 656 61 61 PRO CG C 27.3960 0.0000 1 657 61 61 PRO CD C 49.1800 0.0000 1 658 62 62 LYS H H 8.6254 0.0000 1 659 62 62 LYS HA H 4.5240 0.0000 1 660 62 62 LYS HB2 H 2.0411 0.0000 2 661 62 62 LYS HB3 H 1.6950 0.0000 2 662 62 62 LYS HG2 H 1.4280 0.0000 2 663 62 62 LYS HG3 H 1.3620 0.0000 2 664 62 62 LYS HD2 H 1.6900 0.0000 2 665 62 62 LYS HD3 H 1.6950 0.0000 2 666 62 62 LYS HE2 H 2.9810 0.0000 2 667 62 62 LYS HE3 H 2.9980 0.0000 2 668 62 62 LYS C C 175.8100 0.0000 1 669 62 62 LYS CA C 55.4439 0.0000 1 670 62 62 LYS CB C 33.2162 0.0000 1 671 62 62 LYS CG C 24.8930 0.0000 1 672 62 62 LYS CD C 29.0770 0.0000 1 673 62 62 LYS CE C 42.4030 0.0000 1 674 62 62 LYS N N 115.9842 0.0000 1 675 63 63 SER H H 7.3893 0.0000 1 676 63 63 SER HA H 4.6090 0.0000 1 677 63 63 SER HB2 H 3.8180 0.0000 2 678 63 63 SER HB3 H 3.5380 0.0000 2 679 63 63 SER C C 172.5600 0.0000 1 680 63 63 SER CA C 57.7146 0.0000 1 681 63 63 SER CB C 64.8661 0.0000 1 682 63 63 SER N N 113.4322 0.0000 1 683 64 64 HIS H H 7.7621 0.0000 1 684 64 64 HIS HA H 5.8330 0.0000 1 685 64 64 HIS HB2 H 2.8901 0.0000 2 686 64 64 HIS HB3 H 2.7070 0.0000 2 687 64 64 HIS HD2 H 6.9200 0.0000 1 688 64 64 HIS HE1 H 7.8120 0.0000 1 689 64 64 HIS C C 176.2100 0.0000 1 690 64 64 HIS CA C 54.0060 0.0000 1 691 64 64 HIS CB C 34.0921 0.0000 1 692 64 64 HIS CD2 C 118.1900 0.0000 1 693 64 64 HIS CE1 C 138.5685 0.0000 1 694 64 64 HIS N N 122.5800 0.0000 1 695 65 65 CYS H H 7.9460 0.0000 1 696 65 65 CYS HA H 4.3416 0.0000 1 697 65 65 CYS HB2 H 3.1978 0.0000 2 698 65 65 CYS HB3 H 3.5867 0.0000 2 699 65 65 CYS HG H 1.1140 0.0000 1 700 65 65 CYS C C 175.8805 0.0000 1 701 65 65 CYS CA C 57.9800 0.0000 1 702 65 65 CYS CB C 29.7900 0.0000 1 703 65 65 CYS N N 111.4785 0.0000 1 704 66 66 GLY H H 11.2900 0.0000 1 705 66 66 GLY HA2 H 3.7200 0.0000 2 706 66 66 GLY HA3 H 4.3715 0.0000 2 707 66 66 GLY CA C 48.8800 0.0000 1 708 66 66 GLY N N 120.3400 0.0000 1 709 67 67 PRO HA H 4.3861 0.0000 1 710 67 67 PRO HB2 H 1.5500 0.0000 2 711 67 67 PRO HB3 H 2.4700 0.0000 2 712 67 67 PRO HG2 H 2.0500 0.0000 2 713 67 67 PRO HG3 H 1.9900 0.0000 2 714 67 67 PRO HD2 H 3.8700 0.0000 2 715 67 67 PRO HD3 H 3.5100 0.0000 2 716 67 67 PRO C C 179.8600 0.0000 1 717 67 67 PRO CA C 65.3883 0.0000 1 718 67 67 PRO CB C 32.9700 0.0000 1 719 67 67 PRO CG C 28.2116 0.0000 1 720 67 67 PRO CD C 50.7277 0.0000 1 721 68 68 VAL H H 7.4710 0.0000 1 722 68 68 VAL HA H 3.4940 0.0000 1 723 68 68 VAL HB H 1.9263 0.0000 1 724 68 68 VAL HG1 H 0.5942 0.0000 2 725 68 68 VAL HG2 H 0.9001 0.0000 2 726 68 68 VAL C C 176.3500 0.0000 1 727 68 68 VAL CA C 64.8393 0.0000 1 728 68 68 VAL CB C 31.3960 0.0000 1 729 68 68 VAL CG1 C 22.0250 0.0000 2 730 68 68 VAL CG2 C 24.1380 0.0000 2 731 68 68 VAL N N 116.5643 0.0000 1 732 69 69 ALA H H 7.8799 0.0000 1 733 69 69 ALA HA H 3.0846 0.0000 1 734 69 69 ALA HB H 1.2660 0.0000 1 735 69 69 ALA C C 179.2800 0.0000 1 736 69 69 ALA CA C 55.2090 0.0000 1 737 69 69 ALA CB C 18.1407 0.0000 1 738 69 69 ALA N N 122.8247 0.0000 1 739 70 70 ASP H H 8.3158 0.0000 1 740 70 70 ASP HA H 4.3140 0.0000 1 741 70 70 ASP HB2 H 2.5800 0.0000 2 742 70 70 ASP HB3 H 2.5810 0.0000 2 743 70 70 ASP C C 178.3000 0.0000 1 744 70 70 ASP CA C 57.5296 0.0000 1 745 70 70 ASP CB C 40.5817 0.0000 1 746 70 70 ASP N N 116.2688 0.0000 1 747 71 71 ALA H H 7.1561 0.0000 1 748 71 71 ALA HA H 4.0453 0.0000 1 749 71 71 ALA HB H 1.3570 0.0000 1 750 71 71 ALA C C 180.7000 0.0000 1 751 71 71 ALA CA C 55.0615 0.0000 1 752 71 71 ALA CB C 18.6753 0.0000 1 753 71 71 ALA N N 122.7710 0.0000 1 754 72 72 LEU H H 8.2498 0.0000 1 755 72 72 LEU HA H 3.8238 0.0000 1 756 72 72 LEU HB2 H 1.6000 0.0000 2 757 72 72 LEU HB3 H 1.6754 0.0000 2 758 72 72 LEU HG H 1.5700 0.0000 1 759 72 72 LEU HD1 H 0.2100 0.0000 2 760 72 72 LEU HD2 H 0.6100 0.0000 2 761 72 72 LEU C C 179.5600 0.0000 1 762 72 72 LEU CA C 58.3514 0.0000 1 763 72 72 LEU CB C 40.4369 0.0000 1 764 72 72 LEU CG C 26.2000 0.0000 1 765 72 72 LEU CD1 C 28.7500 0.0000 2 766 72 72 LEU CD2 C 24.9000 0.0000 2 767 72 72 LEU N N 119.0208 0.0000 1 768 73 73 LYS H H 8.3829 0.0000 1 769 73 73 LYS HA H 4.4310 0.0000 1 770 73 73 LYS HB2 H 2.1246 0.0000 2 771 73 73 LYS HB3 H 2.0498 0.0000 2 772 73 73 LYS HG2 H 1.6414 0.0000 2 773 73 73 LYS HG3 H 1.8072 0.0000 2 774 73 73 LYS HD2 H 1.8800 0.0000 2 775 73 73 LYS HD3 H 1.8500 0.0000 2 776 73 73 LYS HE2 H 3.1070 0.0000 2 777 73 73 LYS HE3 H 3.1070 0.0000 2 778 73 73 LYS C C 181.3100 0.0000 1 779 73 73 LYS CA C 59.3070 0.0000 1 780 73 73 LYS CB C 32.4039 0.0000 1 781 73 73 LYS CG C 25.3370 0.0000 1 782 73 73 LYS CD C 29.3260 0.0000 1 783 73 73 LYS CE C 42.4850 0.0000 1 784 73 73 LYS N N 120.0865 0.0000 1 785 74 74 GLN H H 8.0148 0.0000 1 786 74 74 GLN HA H 4.0740 0.0000 1 787 74 74 GLN HB2 H 2.1826 0.0000 2 788 74 74 GLN HB3 H 2.1803 0.0000 2 789 74 74 GLN HG2 H 2.5370 0.0000 2 790 74 74 GLN HG3 H 2.4720 0.0000 2 791 74 74 GLN HE21 H 7.4391 0.0000 2 792 74 74 GLN HE22 H 6.7952 0.0000 2 793 74 74 GLN C C 177.6200 0.0000 1 794 74 74 GLN CA C 58.8337 0.0000 1 795 74 74 GLN CB C 28.5051 0.0000 1 796 74 74 GLN CG C 33.8900 0.0000 1 797 74 74 GLN N N 118.9818 0.0000 1 798 74 74 GLN NE2 N 111.8900 0.0000 1 799 75 75 ARG H H 7.2400 0.0000 1 800 75 75 ARG HA H 4.2720 0.0000 1 801 75 75 ARG HB2 H 2.2511 0.0000 2 802 75 75 ARG HB3 H 1.5269 0.0000 2 803 75 75 ARG HG2 H 1.7060 0.0000 2 804 75 75 ARG HG3 H 1.7779 0.0000 2 805 75 75 ARG HD2 H 3.0450 0.0000 2 806 75 75 ARG HD3 H 3.1138 0.0000 2 807 75 75 ARG C C 174.3100 0.0000 1 808 75 75 ARG CA C 55.9500 0.0000 1 809 75 75 ARG CB C 31.7800 0.0000 1 810 75 75 ARG CG C 27.9585 0.0000 1 811 75 75 ARG CD C 43.3930 0.0000 1 812 75 75 ARG N N 116.7700 0.0000 1 813 76 76 ALA H H 8.0651 0.0000 1 814 76 76 ALA HA H 4.0500 0.0000 1 815 76 76 ALA HB H 1.4870 0.0000 1 816 76 76 ALA C C 176.2400 0.0000 1 817 76 76 ALA CA C 53.1700 0.0000 1 818 76 76 ALA CB C 16.6500 0.0000 1 819 76 76 ALA N N 122.0200 0.0000 1 820 77 77 ILE H H 8.0800 0.0000 1 821 77 77 ILE HA H 4.5020 0.0000 1 822 77 77 ILE HB H 1.5600 0.0000 1 823 77 77 ILE HG12 H 1.0783 0.0000 2 824 77 77 ILE HG13 H 1.6127 0.0000 2 825 77 77 ILE HG2 H 0.8210 0.0000 1 826 77 77 ILE HD1 H 0.8195 0.0000 1 827 77 77 ILE CA C 58.6100 0.0000 1 828 77 77 ILE CB C 40.0000 0.0000 1 829 77 77 ILE CG1 C 27.8532 0.0000 1 830 77 77 ILE CG2 C 16.4900 0.0000 1 831 77 77 ILE CD1 C 15.2278 0.0000 1 832 77 77 ILE N N 122.3000 0.0000 1 833 78 78 PRO HA H 4.4540 0.0000 1 834 78 78 PRO HB2 H 2.0840 0.0000 2 835 78 78 PRO HB3 H 2.3783 0.0000 2 836 78 78 PRO HG2 H 2.0734 0.0000 2 837 78 78 PRO HG3 H 2.2293 0.0000 2 838 78 78 PRO HD2 H 4.2270 0.0000 2 839 78 78 PRO HD3 H 3.8880 0.0000 2 840 78 78 PRO C C 174.6800 0.0000 1 841 78 78 PRO CA C 62.6217 0.0000 1 842 78 78 PRO CB C 32.7715 0.0000 1 843 78 78 PRO CG C 26.9380 0.0000 1 844 78 78 PRO CD C 50.9900 0.0000 1 845 79 79 PHE H H 7.4625 0.0000 1 846 79 79 PHE HA H 5.6561 0.0000 1 847 79 79 PHE HB2 H 2.6480 0.0000 2 848 79 79 PHE HB3 H 3.1531 0.0000 2 849 79 79 PHE HD1 H 7.0400 0.0000 3 850 79 79 PHE HD2 H 7.0400 0.0000 3 851 79 79 PHE HE1 H 7.0430 0.0000 3 852 79 79 PHE HE2 H 7.0430 0.0000 3 853 79 79 PHE HZ H 7.0500 0.0000 1 854 79 79 PHE C C 172.7800 0.0000 1 855 79 79 PHE CA C 55.6120 0.0000 1 856 79 79 PHE CB C 42.1805 0.0000 1 857 79 79 PHE CD1 C 132.9138 0.0000 3 858 79 79 PHE CD2 C 132.9138 0.0000 3 859 79 79 PHE CE1 C 130.4800 0.0000 3 860 79 79 PHE CE2 C 130.4800 0.0000 3 861 79 79 PHE CZ C 128.6030 0.0000 1 862 79 79 PHE N N 109.8004 0.0000 1 863 80 80 ILE H H 8.0244 0.0000 1 864 80 80 ILE HA H 4.5450 0.0000 1 865 80 80 ILE HB H 1.5800 0.0000 1 866 80 80 ILE HG12 H 1.5158 0.0000 2 867 80 80 ILE HG13 H 0.9118 0.0000 2 868 80 80 ILE HG2 H 0.8100 0.0000 1 869 80 80 ILE HD1 H 0.7720 0.0000 1 870 80 80 ILE C C 174.7500 0.0000 1 871 80 80 ILE CA C 58.9140 0.0000 1 872 80 80 ILE CB C 43.0792 0.0000 1 873 80 80 ILE CG1 C 28.1180 0.0000 1 874 80 80 ILE CG2 C 17.7210 0.0000 1 875 80 80 ILE CD1 C 14.3970 0.0000 1 876 80 80 ILE N N 114.7465 0.0000 1 877 81 81 LEU H H 8.9346 0.0000 1 878 81 81 LEU HA H 5.4697 0.0000 1 879 81 81 LEU HB2 H 2.0013 0.0000 2 880 81 81 LEU HB3 H 1.1500 0.0000 2 881 81 81 LEU HG H 1.7310 0.0000 1 882 81 81 LEU HD1 H 0.9210 0.0000 2 883 81 81 LEU HD2 H 0.8980 0.0000 2 884 81 81 LEU C C 175.6200 0.0000 1 885 81 81 LEU CA C 53.3450 0.0000 1 886 81 81 LEU CB C 43.3039 0.0000 1 887 81 81 LEU CG C 27.1883 0.0000 1 888 81 81 LEU CD1 C 25.0840 0.0000 2 889 81 81 LEU CD2 C 26.4370 0.0000 2 890 81 81 LEU N N 124.4498 0.0000 1 891 82 82 HIS H H 8.8284 0.0000 1 892 82 82 HIS HA H 5.8797 0.0000 1 893 82 82 HIS HB2 H 3.1040 0.0000 2 894 82 82 HIS HB3 H 2.3701 0.0000 2 895 82 82 HIS HD2 H 6.7419 0.0000 1 896 82 82 HIS HE1 H 7.2138 0.0000 1 897 82 82 HIS C C 172.7300 0.0000 1 898 82 82 HIS CA C 52.9470 0.0000 1 899 82 82 HIS CB C 31.1714 0.0000 1 900 82 82 HIS CD2 C 127.4300 0.0000 1 901 82 82 HIS CE1 C 136.0888 0.0000 1 902 82 82 HIS N N 126.1666 0.0000 1 903 83 83 THR H H 7.2517 0.0000 1 904 83 83 THR HA H 5.3051 0.0000 1 905 83 83 THR HB H 4.0810 0.0000 1 906 83 83 THR HG1 H 6.5600 0.0000 1 907 83 83 THR HG2 H 0.9574 0.0000 1 908 83 83 THR C C 172.8000 0.0000 1 909 83 83 THR CA C 58.8066 0.0000 1 910 83 83 THR CB C 69.3664 0.0000 1 911 83 83 THR CG2 C 18.0738 0.0000 1 912 83 83 THR N N 114.0005 0.0000 1 913 84 84 GLY H H 8.4834 0.0000 1 914 84 84 GLY HA2 H 4.7054 0.0000 2 915 84 84 GLY HA3 H 3.8123 0.0000 2 916 84 84 GLY C C 173.7640 0.0000 1 917 84 84 GLY CA C 45.2838 0.0000 1 918 84 84 GLY N N 115.6658 0.0000 1 919 85 85 ASP H H 8.5100 0.0000 1 920 85 85 ASP HA H 4.9817 0.0000 1 921 85 85 ASP HB2 H 2.8640 0.0000 2 922 85 85 ASP HB3 H 2.4871 0.0000 2 923 85 85 ASP C C 175.8288 0.0000 1 924 85 85 ASP CA C 53.4200 0.0000 1 925 85 85 ASP CB C 41.5600 0.0000 1 926 85 85 ASP N N 123.4900 0.0000 1 927 86 86 LEU H H 8.2100 0.0000 1 928 86 86 LEU HA H 3.9970 0.0000 1 929 86 86 LEU HB2 H 1.6130 0.0000 2 930 86 86 LEU HB3 H 1.6130 0.0000 2 931 86 86 LEU HG H 1.6060 0.0000 1 932 86 86 LEU HD1 H 0.8190 0.0000 2 933 86 86 LEU HD2 H 0.9190 0.0000 2 934 86 86 LEU C C 178.2419 0.0000 1 935 86 86 LEU CA C 57.4100 0.0000 1 936 86 86 LEU CB C 42.0000 0.0000 1 937 86 86 LEU CG C 27.9000 0.0000 1 938 86 86 LEU CD1 C 25.2430 0.0000 2 939 86 86 LEU CD2 C 24.2840 0.0000 2 940 86 86 LEU N N 122.0100 0.0000 1 941 87 87 ASP H H 8.2900 0.0000 1 942 87 87 ASP HA H 4.5350 0.0000 1 943 87 87 ASP HB2 H 2.6600 0.0000 2 944 87 87 ASP HB3 H 2.6662 0.0000 2 945 87 87 ASP C C 178.3508 0.0000 1 946 87 87 ASP CA C 56.0100 0.0000 1 947 87 87 ASP CB C 41.4000 0.0000 1 948 87 87 ASP N N 117.2600 0.0000 1 949 88 88 ARG H H 8.0400 0.0000 1 950 88 88 ARG HA H 4.0150 0.0000 1 951 88 88 ARG HB2 H 1.7454 0.0000 2 952 88 88 ARG HB3 H 1.4639 0.0000 2 953 88 88 ARG HG2 H 1.1500 0.0000 2 954 88 88 ARG HG3 H 1.4000 0.0000 2 955 88 88 ARG HD2 H 3.0700 0.0000 2 956 88 88 ARG HD3 H 3.0700 0.0000 2 957 88 88 ARG C C 177.3000 0.0000 1 958 88 88 ARG CA C 58.3400 0.0000 1 959 88 88 ARG CB C 30.4600 0.0000 1 960 88 88 ARG CG C 27.0000 0.0000 1 961 88 88 ARG CD C 43.3690 0.0000 1 962 88 88 ARG N N 120.7500 0.0000 1 963 89 89 HIS H H 7.9000 0.0000 1 964 89 89 HIS HA H 5.0261 0.0000 1 965 89 89 HIS HB2 H 2.8030 0.0000 2 966 89 89 HIS HB3 H 3.3530 0.0000 2 967 89 89 HIS HD2 H 7.1606 0.0000 1 968 89 89 HIS HE1 H 7.9320 0.0000 1 969 89 89 HIS C C 175.6700 0.0000 1 970 89 89 HIS CA C 55.3000 0.0000 1 971 89 89 HIS CB C 29.8900 0.0000 1 972 89 89 HIS CD2 C 120.9654 0.0000 1 973 89 89 HIS CE1 C 137.6490 0.0000 1 974 89 89 HIS N N 115.5800 0.0000 1 975 90 90 GLY H H 7.7900 0.0000 1 976 90 90 GLY HA2 H 3.7250 0.0000 2 977 90 90 GLY HA3 H 4.0680 0.0000 2 978 90 90 GLY C C 175.8800 0.0000 1 979 90 90 GLY CA C 48.3100 0.0000 1 980 90 90 GLY N N 108.3200 0.0000 1 981 91 91 GLU H H 8.5800 0.0000 1 982 91 91 GLU HA H 4.0430 0.0000 1 983 91 91 GLU HB2 H 2.0015 0.0000 2 984 91 91 GLU HB3 H 2.0015 0.0000 2 985 91 91 GLU HG2 H 2.3030 0.0000 2 986 91 91 GLU HG3 H 2.2220 0.0000 2 987 91 91 GLU C C 178.4100 0.0000 1 988 91 91 GLU CA C 59.2000 0.0000 1 989 91 91 GLU CB C 29.2400 0.0000 1 990 91 91 GLU CG C 36.3320 0.0000 1 991 91 91 GLU N N 120.4900 0.0000 1 992 92 92 LEU H H 7.6900 0.0000 1 993 92 92 LEU HA H 4.0482 0.0000 1 994 92 92 LEU HB2 H 1.7251 0.0000 2 995 92 92 LEU HB3 H 1.4667 0.0000 2 996 92 92 LEU HG H 1.3400 0.0000 1 997 92 92 LEU HD1 H 0.6470 0.0000 2 998 92 92 LEU HD2 H 0.3540 0.0000 2 999 92 92 LEU C C 178.6300 0.0000 1 1000 92 92 LEU CA C 57.6900 0.0000 1 1001 92 92 LEU CB C 41.8200 0.0000 1 1002 92 92 LEU CG C 26.7700 0.0000 1 1003 92 92 LEU CD1 C 23.5840 0.0000 2 1004 92 92 LEU CD2 C 25.2840 0.0000 2 1005 92 92 LEU N N 121.7400 0.0000 1 1006 93 93 LEU H H 8.1600 0.0000 1 1007 93 93 LEU HA H 3.8810 0.0000 1 1008 93 93 LEU HB2 H 1.5738 0.0000 2 1009 93 93 LEU HB3 H 1.8406 0.0000 2 1010 93 93 LEU HG H 1.8500 0.0000 1 1011 93 93 LEU HD1 H 0.9270 0.0000 2 1012 93 93 LEU HD2 H 0.8320 0.0000 2 1013 93 93 LEU C C 174.9672 0.0000 1 1014 93 93 LEU CA C 57.9400 0.0000 1 1015 93 93 LEU CB C 40.6400 0.0000 1 1016 93 93 LEU CG C 27.7100 0.0000 1 1017 93 93 LEU CD1 C 25.4050 0.0000 2 1018 93 93 LEU CD2 C 24.2600 0.0000 2 1019 93 93 LEU N N 117.3100 0.0000 1 1020 94 94 ARG H H 7.7700 0.0000 1 1021 94 94 ARG HA H 4.1200 0.0000 1 1022 94 94 ARG HB2 H 1.8720 0.0000 2 1023 94 94 ARG HB3 H 1.8720 0.0000 2 1024 94 94 ARG HG2 H 1.7653 0.0000 2 1025 94 94 ARG HG3 H 1.6052 0.0000 2 1026 94 94 ARG HD2 H 3.1700 0.0000 2 1027 94 94 ARG HD3 H 3.2100 0.0000 2 1028 94 94 ARG C C 177.8700 0.0000 1 1029 94 94 ARG CA C 58.4500 0.0000 1 1030 94 94 ARG CB C 30.3700 0.0000 1 1031 94 94 ARG CG C 27.7510 0.0000 1 1032 94 94 ARG CD C 43.3900 0.0000 1 1033 94 94 ARG N N 117.9400 0.0000 1 1034 95 95 LYS H H 7.6400 0.0000 1 1035 95 95 LYS HA H 4.1598 0.0000 1 1036 95 95 LYS HB2 H 1.9390 0.0000 2 1037 95 95 LYS HB3 H 1.9390 0.0000 2 1038 95 95 LYS HG2 H 1.5176 0.0000 2 1039 95 95 LYS HG3 H 1.4140 0.0000 2 1040 95 95 LYS HD2 H 1.6490 0.0000 2 1041 95 95 LYS HD3 H 1.6490 0.0000 2 1042 95 95 LYS HE2 H 2.9540 0.0000 2 1043 95 95 LYS HE3 H 2.9540 0.0000 2 1044 95 95 LYS C C 177.7300 0.0000 1 1045 95 95 LYS CA C 57.6000 0.0000 1 1046 95 95 LYS CB C 32.7700 0.0000 1 1047 95 95 LYS CG C 25.0000 0.0000 1 1048 95 95 LYS CD C 28.7000 0.0000 1 1049 95 95 LYS CE C 41.9000 0.0000 1 1050 95 95 LYS N N 118.3800 0.0000 1 1051 96 96 ILE H H 7.9800 0.0000 1 1052 96 96 ILE HA H 3.7813 0.0000 1 1053 96 96 ILE HB H 1.7700 0.0000 1 1054 96 96 ILE HG12 H 1.7900 0.0000 2 1055 96 96 ILE HG13 H 1.0122 0.0000 2 1056 96 96 ILE HG2 H 1.0732 0.0000 1 1057 96 96 ILE HD1 H 0.6741 0.0000 1 1058 96 96 ILE C C 175.8400 0.0000 1 1059 96 96 ILE CA C 63.7200 0.0000 1 1060 96 96 ILE CB C 38.6700 0.0000 1 1061 96 96 ILE CG1 C 28.2049 0.0000 1 1062 96 96 ILE CG2 C 19.0752 0.0000 1 1063 96 96 ILE CD1 C 14.0846 0.0000 1 1064 96 96 ILE N N 120.1600 0.0000 1 1065 97 97 ASP H H 8.1600 0.0000 1 1066 97 97 ASP HA H 4.3800 0.0000 1 1067 97 97 ASP HB2 H 2.9220 0.0000 2 1068 97 97 ASP HB3 H 2.3289 0.0000 2 1069 97 97 ASP C C 173.5800 0.0000 1 1070 97 97 ASP CA C 54.3000 0.0000 1 1071 97 97 ASP CB C 39.4900 0.0000 1 1072 97 97 ASP N N 120.5100 0.0000 1 1073 98 98 ALA H H 7.6800 0.0000 1 1074 98 98 ALA HA H 4.5500 0.0000 1 1075 98 98 ALA HB H 0.8303 0.0000 1 1076 98 98 ALA CA C 49.8600 0.0000 1 1077 98 98 ALA CB C 21.0700 0.0000 1 1078 98 98 ALA N N 123.8000 0.0000 1 1079 99 99 PRO HA H 4.3695 0.0000 1 1080 99 99 PRO HB2 H 2.3150 0.0000 2 1081 99 99 PRO HB3 H 1.6900 0.0000 2 1082 99 99 PRO HG2 H 2.0500 0.0000 2 1083 99 99 PRO HG3 H 1.9900 0.0000 2 1084 99 99 PRO HD2 H 3.6500 0.0000 2 1085 99 99 PRO HD3 H 3.7100 0.0000 2 1086 99 99 PRO C C 174.7600 0.0000 1 1087 99 99 PRO CA C 62.9500 0.0000 1 1088 99 99 PRO CB C 32.3100 0.0000 1 1089 99 99 PRO CG C 28.0000 0.0000 1 1090 99 99 PRO CD C 50.4600 0.0000 1 1091 100 100 VAL H H 8.2700 0.0000 1 1092 100 100 VAL HA H 4.8324 0.0000 1 1093 100 100 VAL HB H 1.9450 0.0000 1 1094 100 100 VAL HG1 H 0.8020 0.0000 2 1095 100 100 VAL HG2 H 1.0190 0.0000 2 1096 100 100 VAL C C 176.6500 0.0000 1 1097 100 100 VAL CA C 60.4500 0.0000 1 1098 100 100 VAL CB C 34.8300 0.0000 1 1099 100 100 VAL CG1 C 21.0750 0.0000 2 1100 100 100 VAL CG2 C 22.0620 0.0000 2 1101 100 100 VAL N N 120.4900 0.0000 1 1102 101 101 MET H H 9.2400 0.0000 1 1103 101 101 MET HA H 4.7052 0.0000 1 1104 101 101 MET HB2 H 1.9672 0.0000 2 1105 101 101 MET HB3 H 1.7407 0.0000 2 1106 101 101 MET HG2 H 2.4394 0.0000 2 1107 101 101 MET HG3 H 2.3598 0.0000 2 1108 101 101 MET HE H 1.8913 0.0000 1 1109 101 101 MET C C 174.4900 0.0000 1 1110 101 101 MET CA C 54.7300 0.0000 1 1111 101 101 MET CB C 34.5600 0.0000 1 1112 101 101 MET CG C 32.7902 0.0000 1 1113 101 101 MET CE C 17.4940 0.0000 1 1114 101 101 MET N N 127.4200 0.0000 1 1115 102 102 ALA H H 8.7600 0.0000 1 1116 102 102 ALA HA H 4.6081 0.0000 1 1117 102 102 ALA HB H 1.4004 0.0000 1 1118 102 102 ALA C C 177.9346 0.0000 1 1119 102 102 ALA CA C 51.9300 0.0000 1 1120 102 102 ALA CB C 19.0400 0.0000 1 1121 102 102 ALA N N 128.5900 0.0000 1 1122 103 103 LYS H H 7.3000 0.0000 1 1123 103 103 LYS HA H 4.2840 0.0000 1 1124 103 103 LYS HB2 H 1.0148 0.0000 2 1125 103 103 LYS HB3 H 1.6581 0.0000 2 1126 103 103 LYS HG2 H 0.3260 0.0000 2 1127 103 103 LYS HG3 H 0.7600 0.0000 2 1128 103 103 LYS HD2 H 1.4500 0.0000 2 1129 103 103 LYS HD3 H 1.2700 0.0000 2 1130 103 103 LYS HE2 H 2.1100 0.0000 2 1131 103 103 LYS HE3 H 2.1500 0.0000 2 1132 103 103 LYS CA C 54.3700 0.0000 1 1133 103 103 LYS CB C 34.1900 0.0000 1 1134 103 103 LYS CG C 25.5000 0.0000 1 1135 103 103 LYS CD C 30.4800 0.0000 1 1136 103 103 LYS CE C 41.2100 0.0000 1 1137 103 103 LYS N N 120.2000 0.0000 1 1138 104 104 PRO HA H 4.6107 0.0000 1 1139 104 104 PRO HB2 H 2.2544 0.0000 2 1140 104 104 PRO HB3 H 2.0996 0.0000 2 1141 104 104 PRO HG2 H 1.9500 0.0000 2 1142 104 104 PRO HG3 H 2.0000 0.0000 2 1143 104 104 PRO HD2 H 3.4839 0.0000 2 1144 104 104 PRO HD3 H 3.6400 0.0000 2 1145 104 104 PRO C C 174.9800 0.0000 1 1146 104 104 PRO CA C 62.6261 0.0000 1 1147 104 104 PRO CB C 33.8675 0.0000 1 1148 104 104 PRO CG C 24.8000 0.0000 1 1149 104 104 PRO CD C 50.1853 0.0000 1 1150 105 105 ALA H H 8.6677 0.0000 1 1151 105 105 ALA HA H 4.5756 0.0000 1 1152 105 105 ALA HB H 1.3717 0.0000 1 1153 105 105 ALA C C 176.8900 0.0000 1 1154 105 105 ALA CA C 51.1766 0.0000 1 1155 105 105 ALA CB C 21.7349 0.0000 1 1156 105 105 ALA N N 125.0820 0.0000 1 1157 106 106 ASP H H 8.8673 0.0000 1 1158 106 106 ASP HA H 4.6360 0.0000 1 1159 106 106 ASP HB2 H 2.8105 0.0000 2 1160 106 106 ASP HB3 H 2.6171 0.0000 2 1161 106 106 ASP C C 178.3830 0.0000 1 1162 106 106 ASP CA C 54.3124 0.0000 1 1163 106 106 ASP CB C 41.2604 0.0000 1 1164 106 106 ASP N N 122.3060 0.0000 1 1165 107 107 THR H H 8.6577 0.0000 1 1166 107 107 THR HA H 3.5732 0.0000 1 1167 107 107 THR HB H 4.0053 0.0000 1 1168 107 107 THR HG2 H 1.2920 0.0000 1 1169 107 107 THR C C 176.3932 0.0000 1 1170 107 107 THR CA C 65.9400 0.0000 1 1171 107 107 THR CB C 68.1912 0.0000 1 1172 107 107 THR CG2 C 23.6528 0.0000 1 1173 107 107 THR N N 119.5400 0.0000 1 1174 108 108 SER H H 8.4800 0.0000 1 1175 108 108 SER HA H 4.1400 0.0000 1 1176 108 108 SER HB2 H 3.8580 0.0000 2 1177 108 108 SER HB3 H 3.8580 0.0000 2 1178 108 108 SER C C 176.1434 0.0000 1 1179 108 108 SER CA C 61.6500 0.0000 1 1180 108 108 SER CB C 62.4500 0.0000 1 1181 108 108 SER N N 117.0953 0.0000 1 1182 109 109 ASP H H 7.3500 0.0000 1 1183 109 109 ASP HA H 4.4000 0.0000 1 1184 109 109 ASP HB2 H 2.8190 0.0000 2 1185 109 109 ASP HB3 H 2.6060 0.0000 2 1186 109 109 ASP C C 178.4985 0.0000 1 1187 109 109 ASP CA C 56.9900 0.0000 1 1188 109 109 ASP CB C 40.5600 0.0000 1 1189 109 109 ASP N N 122.5200 0.0000 1 1190 110 110 VAL H H 7.4400 0.0000 1 1191 110 110 VAL HA H 3.2620 0.0000 1 1192 110 110 VAL HB H 1.6895 0.0000 1 1193 110 110 VAL HG1 H 0.4960 0.0000 2 1194 110 110 VAL HG2 H 0.5496 0.0000 2 1195 110 110 VAL C C 176.5348 0.0000 1 1196 110 110 VAL CA C 66.0900 0.0000 1 1197 110 110 VAL CB C 31.4000 0.0000 1 1198 110 110 VAL CG1 C 21.4000 0.0000 2 1199 110 110 VAL CG2 C 21.0700 0.0000 2 1200 110 110 VAL N N 120.2100 0.0000 1 1201 111 111 ALA H H 7.6100 0.0000 1 1202 111 111 ALA HA H 3.2643 0.0000 1 1203 111 111 ALA HB H 0.3580 0.0000 1 1204 111 111 ALA C C 179.0300 0.0000 1 1205 111 111 ALA CA C 54.5900 0.0000 1 1206 111 111 ALA CB C 16.4800 0.0000 1 1207 111 111 ALA N N 118.7900 0.0000 1 1208 112 112 LYS H H 7.8400 0.0000 1 1209 112 112 LYS HA H 3.7501 0.0000 1 1210 112 112 LYS HB2 H 1.7620 0.0000 2 1211 112 112 LYS HB3 H 1.7620 0.0000 2 1212 112 112 LYS HG2 H 1.2800 0.0000 2 1213 112 112 LYS HG3 H 1.5100 0.0000 2 1214 112 112 LYS HD2 H 1.5830 0.0000 2 1215 112 112 LYS HD3 H 1.5830 0.0000 2 1216 112 112 LYS HE2 H 2.9200 0.0000 2 1217 112 112 LYS HE3 H 2.9200 0.0000 2 1218 112 112 LYS C C 179.4700 0.0000 1 1219 112 112 LYS CA C 60.0200 0.0000 1 1220 112 112 LYS CB C 32.6800 0.0000 1 1221 112 112 LYS CG C 25.8790 0.0000 1 1222 112 112 LYS CD C 29.3240 0.0000 1 1223 112 112 LYS CE C 42.0300 0.0000 1 1224 112 112 LYS N N 115.5400 0.0000 1 1225 113 113 ARG H H 7.8600 0.0000 1 1226 113 113 ARG HA H 4.0210 0.0000 1 1227 113 113 ARG HB2 H 1.7950 0.0000 2 1228 113 113 ARG HB3 H 1.8348 0.0000 2 1229 113 113 ARG HG2 H 1.7460 0.0000 2 1230 113 113 ARG HG3 H 1.5900 0.0000 2 1231 113 113 ARG HD2 H 3.2500 0.0000 2 1232 113 113 ARG HD3 H 3.1440 0.0000 2 1233 113 113 ARG C C 179.1200 0.0000 1 1234 113 113 ARG CA C 58.1800 0.0000 1 1235 113 113 ARG CB C 29.5300 0.0000 1 1236 113 113 ARG CG C 26.9500 0.0000 1 1237 113 113 ARG CD C 42.7200 0.0000 1 1238 113 113 ARG N N 118.5900 0.0000 1 1239 114 114 ALA H H 8.1900 0.0000 1 1240 114 114 ALA HA H 4.0459 0.0000 1 1241 114 114 ALA HB H 1.4900 0.0000 1 1242 114 114 ALA C C 179.2800 0.0000 1 1243 114 114 ALA CA C 55.0700 0.0000 1 1244 114 114 ALA CB C 17.9200 0.0000 1 1245 114 114 ALA N N 120.5200 0.0000 1 1246 115 115 LEU H H 8.3200 0.0000 1 1247 115 115 LEU HA H 4.2250 0.0000 1 1248 115 115 LEU HB2 H 1.9280 0.0000 2 1249 115 115 LEU HB3 H 1.4778 0.0000 2 1250 115 115 LEU HG H 2.1000 0.0000 1 1251 115 115 LEU HD1 H 0.9370 0.0000 2 1252 115 115 LEU HD2 H 0.8150 0.0000 2 1253 115 115 LEU C C 180.4900 0.0000 1 1254 115 115 LEU CA C 57.6000 0.0000 1 1255 115 115 LEU CB C 40.5900 0.0000 1 1256 115 115 LEU CG C 27.5300 0.0000 1 1257 115 115 LEU CD1 C 26.3300 0.0000 2 1258 115 115 LEU CD2 C 22.3410 0.0000 2 1259 115 115 LEU N N 115.8200 0.0000 1 1260 116 116 GLU H H 7.9042 0.0000 1 1261 116 116 GLU HA H 4.1090 0.0000 1 1262 116 116 GLU HB2 H 2.0760 0.0000 2 1263 116 116 GLU HB3 H 2.2108 0.0000 2 1264 116 116 GLU HG2 H 2.3118 0.0000 2 1265 116 116 GLU HG3 H 2.4953 0.0000 2 1266 116 116 GLU C C 178.7900 0.0000 1 1267 116 116 GLU CA C 58.6251 0.0000 1 1268 116 116 GLU CB C 29.5480 0.0000 1 1269 116 116 GLU CG C 36.5660 0.0000 1 1270 116 116 GLU N N 119.7891 0.0000 1 1271 117 117 MET H H 7.7120 0.0000 1 1272 117 117 MET HA H 4.2450 0.0000 1 1273 117 117 MET HB2 H 2.2240 0.0000 2 1274 117 117 MET HB3 H 2.3160 0.0000 2 1275 117 117 MET HG2 H 2.5100 0.0000 2 1276 117 117 MET HG3 H 2.9090 0.0000 2 1277 117 117 MET HE H 1.9726 0.0000 1 1278 117 117 MET C C 176.8900 0.0000 1 1279 117 117 MET CA C 57.6377 0.0000 1 1280 117 117 MET CB C 33.4665 0.0000 1 1281 117 117 MET CG C 32.4080 0.0000 1 1282 117 117 MET CE C 17.5916 0.0000 1 1283 117 117 MET N N 116.4264 0.0000 1 1284 118 118 CYS H H 7.4281 0.0000 1 1285 118 118 CYS HA H 4.6990 0.0000 1 1286 118 118 CYS HB2 H 2.8300 0.0000 2 1287 118 118 CYS HB3 H 3.1410 0.0000 2 1288 118 118 CYS C C 174.7500 0.0000 1 1289 118 118 CYS CA C 58.5415 0.0000 1 1290 118 118 CYS CB C 28.5525 0.0000 1 1291 118 118 CYS N N 113.9925 0.0000 1 1292 119 119 GLY H H 8.0558 0.0000 1 1293 119 119 GLY HA2 H 4.0480 0.0000 2 1294 119 119 GLY HA3 H 4.0480 0.0000 2 1295 119 119 GLY C C 174.6600 0.0000 1 1296 119 119 GLY CA C 45.7086 0.0000 1 1297 119 119 GLY N N 109.8231 0.0000 1 1298 120 120 GLY H H 8.3010 0.0000 1 1299 120 120 GLY HA2 H 4.0151 0.0000 2 1300 120 120 GLY HA3 H 3.9494 0.0000 2 1301 120 120 GLY C C 173.7900 0.0000 1 1302 120 120 GLY CA C 45.3260 0.0000 1 1303 120 120 GLY N N 108.8207 0.0000 1 1304 121 121 ASP H H 8.4384 0.0000 1 1305 121 121 ASP HA H 4.5910 0.0000 1 1306 121 121 ASP HB2 H 2.6570 0.0000 2 1307 121 121 ASP HB3 H 2.6300 0.0000 2 1308 121 121 ASP C C 176.1600 0.0000 1 1309 121 121 ASP CA C 54.3130 0.0000 1 1310 121 121 ASP CB C 41.0790 0.0000 1 1311 121 121 ASP N N 120.3830 0.0000 1 1312 122 122 LYS H H 8.2578 0.0000 1 1313 122 122 LYS HA H 4.3500 0.0000 1 1314 122 122 LYS HB2 H 1.7500 0.0000 2 1315 122 122 LYS HB3 H 1.8350 0.0000 2 1316 122 122 LYS HG2 H 1.4270 0.0000 2 1317 122 122 LYS HG3 H 1.4320 0.0000 2 1318 122 122 LYS HD2 H 1.6674 0.0000 2 1319 122 122 LYS HD3 H 1.6674 0.0000 2 1320 122 122 LYS HE2 H 3.0030 0.0000 2 1321 122 122 LYS HE3 H 3.0170 0.0000 2 1322 122 122 LYS C C 177.1839 0.0000 1 1323 122 122 LYS CA C 55.8900 0.0000 1 1324 122 122 LYS CB C 33.1900 0.0000 1 1325 122 122 LYS CG C 24.4680 0.0000 1 1326 122 122 LYS CD C 29.0283 0.0000 1 1327 122 122 LYS CE C 42.3680 0.0000 1 1328 122 122 LYS N N 121.4500 0.0000 1 1329 123 123 GLU H H 8.4200 0.0000 1 1330 123 123 GLU HA H 4.5500 0.0000 1 1331 123 123 GLU HB2 H 2.0338 0.0000 2 1332 123 123 GLU HB3 H 1.8973 0.0000 2 1333 123 123 GLU HG2 H 2.3100 0.0000 2 1334 123 123 GLU HG3 H 2.2300 0.0000 2 1335 123 123 GLU CA C 54.4700 0.0000 1 1336 123 123 GLU CB C 29.6400 0.0000 1 1337 123 123 GLU CG C 36.2000 0.0000 1 1338 123 123 GLU N N 123.5600 0.0000 1 1339 124 124 PRO HA H 4.3840 0.0000 1 1340 124 124 PRO HB2 H 1.6900 0.0000 2 1341 124 124 PRO HB3 H 2.3100 0.0000 2 1342 124 124 PRO HG2 H 1.9870 0.0000 2 1343 124 124 PRO HG3 H 2.0500 0.0000 2 1344 124 124 PRO HD2 H 3.6880 0.0000 2 1345 124 124 PRO HD3 H 3.8093 0.0000 2 1346 124 124 PRO C C 175.7700 0.0000 1 1347 124 124 PRO CA C 63.3500 0.0000 1 1348 124 124 PRO CB C 32.3000 0.0000 1 1349 124 124 PRO CG C 27.3030 0.0000 1 1350 124 124 PRO CD C 50.6230 0.0000 1 1351 125 125 ALA H H 8.0000 0.0000 1 1352 125 125 ALA HA H 4.1143 0.0000 1 1353 125 125 ALA HB H 1.3310 0.0000 1 1354 125 125 ALA CA C 53.8000 0.0000 1 1355 125 125 ALA CB C 20.2400 0.0000 1 1356 125 125 ALA N N 130.3100 0.0000 1 stop_ save_