data_30308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine ; _BMRB_accession_number 30308 _BMRB_flat_file_name bmr30308.str _Entry_type original _Submission_date 2017-06-30 _Accession_date 2017-06-30 _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 Cai F. . . 2 Hwang P. M. . 3 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 668 "13C chemical shifts" 505 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-10 original BMRB . stop_ _Original_release_date 2017-07-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures reveal details of small molecule binding to cardiac troponin. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27825981 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai F. . . 2 Li M. X. . 3 Pineda-Sanabria S. E. . 4 Gelozia S. . . 5 Lindert S. . . 6 West F. . . 7 Sykes B. D. . 8 Hwang P. M. . stop_ _Journal_abbreviation 'J. Mol. Cell. Cardiol.' _Journal_volume 101 _Journal_issue . _Journal_ISSN 1095-8584 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 134 _Page_last 144 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_9XG 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 13495.394 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDSKGKFKRPTLRR VRISADAMMQALLGARAKGH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 GLU 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 VAL 29 LEU 30 GLY 31 ALA 32 GLU 33 ASP 34 GLY 35 SER 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 SER 85 MET 86 LYS 87 ASP 88 ASP 89 SER 90 LYS 91 GLY 92 LYS 93 PHE 94 LYS 95 ARG 96 PRO 97 THR 98 LEU 99 ARG 100 ARG 101 VAL 102 ARG 103 ILE 104 SER 105 ALA 106 ASP 107 ALA 108 MET 109 MET 110 GLN 111 ALA 112 LEU 113 LEU 114 GLY 115 ALA 116 ARG 117 ALA 118 LYS 119 GLY 120 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_9XG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_9XG (3-methyl-N-phenylaniline)" _BMRB_code 9XG _PDB_code 9XG _Molecular_mass 183.249 _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 . ? CAB CAB 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 . ? CAI CAI C . 0 . ? CAJ CAJ C . 0 . ? CAL CAL C . 0 . ? CAM CAM C . 0 . ? CAN CAN C . 0 . ? NAK NAK N . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HAA HAA 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 . ? HAK HAK H . 0 . ? HAL HAL H . 0 . ? HAM HAM 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 DOUB CAB CAC ? ? SING CAB CAD ? ? SING CAC CAG ? ? DOUB CAD CAH ? ? DOUB CAG CAM ? ? SING CAH CAM ? ? SING CAM NAK ? ? SING NAK CAN ? ? DOUB CAN CAJ ? ? SING CAN CAI ? ? SING CAJ CAL ? ? DOUB CAI CAE ? ? SING CAL CAA ? ? DOUB CAL CAF ? ? SING CAE CAF ? ? SING CAA HAB ? ? SING CAA HAC ? ? SING CAA HAA ? ? SING CAB HAD ? ? SING CAC HAE ? ? SING CAD HAF ? ? SING CAE HAG ? ? SING CAF HAH ? ? SING CAG HAI ? ? SING CAH HAJ ? ? SING CAI HAK ? ? SING CAJ HAL ? ? SING NAK HAM ? ? 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TNNC1, TNNC' 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.25 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.5 mM 3-methyldiphenylamine, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 3-methyldiphenylamine 0.5 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' $entity_1 0.25 mM [U-15N] 'calcium chloride' 10 mM 'natural abundance' imidazole 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 3-methyldiphenylamine 0.8 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' $entity_1 0.5 mM '[U-13C; U-15N]' 'calcium chloride' 10 mM 'natural abundance' imidazole 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM [U-99% 2H] imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 3-methyldiphenylamine 0.8 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' $entity_1 0.5 mM '[U-13C; U-15N]' 'calcium chloride' 10 mM 'natural abundance' imidazole 10 mM '[U-99% 2H]' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-10% 13C; U-100% 15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 3-methyldiphenylamine 0.8 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' $entity_1 0.5 mM '[U-10% 13C; U-100% 15N]' 'calcium chloride' 10 mM 'natural abundance' imidazole 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA2 _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name NMRViewJ _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_HNHB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_2D_13C,15N-double-filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,15N-double-filtered NOESY' _Sample_label $sample_3 save_ save_3D_13C-filtered_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 303 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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-15N HSQC' '3D HNHB' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCACO' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '2D 13C,15N-double-filtered NOESY' '3D 13C-filtered NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 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 1 1 MET HA H 4.0900 0.0000 1 2 1 1 MET HB2 H 2.1330 0.0000 1 3 1 1 MET HB3 H 2.1330 0.0000 1 4 1 1 MET HG2 H 2.6300 0.0000 2 5 1 1 MET HG3 H 2.5700 0.0000 2 6 1 1 MET HE H 2.0680 0.0000 1 7 1 1 MET CA C 54.9000 0.0000 1 8 1 1 MET CB C 33.4700 0.0000 1 9 1 1 MET CG C 30.9000 0.0000 1 10 1 1 MET CE C 16.8020 0.0000 1 11 2 2 ASP HA H 4.6270 0.0000 1 12 2 2 ASP HB2 H 2.6620 0.0000 2 13 2 2 ASP HB3 H 2.7170 0.0000 2 14 2 2 ASP C C 176.2620 0.0000 1 15 2 2 ASP CA C 54.7480 0.0000 1 16 2 2 ASP CB C 41.6340 0.0000 1 17 3 3 ASP H H 8.5350 0.0000 1 18 3 3 ASP HA H 4.4710 0.0000 1 19 3 3 ASP HB2 H 2.6480 0.0000 2 20 3 3 ASP HB3 H 2.7100 0.0000 2 21 3 3 ASP C C 177.9020 0.0000 1 22 3 3 ASP CA C 55.8960 0.0000 1 23 3 3 ASP CB C 41.1620 0.0000 1 24 3 3 ASP N N 122.3420 0.0000 1 25 4 4 ILE H H 8.2270 0.0000 1 26 4 4 ILE HA H 3.9170 0.0000 1 27 4 4 ILE HB H 1.6800 0.0000 1 28 4 4 ILE HG12 H 0.9560 0.0000 1 29 4 4 ILE HG13 H 0.9560 0.0000 1 30 4 4 ILE HG2 H 0.5950 0.0000 1 31 4 4 ILE HD1 H 0.6940 0.0000 1 32 4 4 ILE C C 177.6450 0.0000 1 33 4 4 ILE CA C 63.5320 0.0000 1 34 4 4 ILE CB C 37.7170 0.0000 1 35 4 4 ILE CG1 C 27.1230 0.0000 1 36 4 4 ILE CG2 C 17.1880 0.0000 1 37 4 4 ILE CD1 C 13.3730 0.0000 1 38 4 4 ILE N N 119.6880 0.0000 1 39 5 5 TYR H H 7.7350 0.0000 1 40 5 5 TYR HA H 4.4230 0.0000 1 41 5 5 TYR HB2 H 3.0830 0.0000 2 42 5 5 TYR HB3 H 2.9250 0.0000 2 43 5 5 TYR HD2 H 7.0440 0.0000 1 44 5 5 TYR HE1 H 6.7860 0.0000 1 45 5 5 TYR C C 176.9450 0.0000 1 46 5 5 TYR CA C 59.8020 0.0000 1 47 5 5 TYR CB C 37.8070 0.0000 1 48 5 5 TYR CD1 C 132.5990 0.0000 1 49 5 5 TYR CE1 C 118.5800 0.0000 1 50 5 5 TYR N N 121.0920 0.0000 1 51 6 6 LYS H H 7.9520 0.0000 1 52 6 6 LYS HA H 3.9760 0.0000 1 53 6 6 LYS HB2 H 1.8610 0.0000 1 54 6 6 LYS HB3 H 1.8610 0.0000 1 55 6 6 LYS HG2 H 1.3830 0.0000 2 56 6 6 LYS HG3 H 1.5000 0.0000 2 57 6 6 LYS HD2 H 1.7100 0.0000 1 58 6 6 LYS HD3 H 1.7100 0.0000 1 59 6 6 LYS HE2 H 2.9870 0.0000 1 60 6 6 LYS HE3 H 2.9870 0.0000 1 61 6 6 LYS C C 178.6730 0.0000 1 62 6 6 LYS CA C 59.4000 0.0000 1 63 6 6 LYS CB C 32.4010 0.0000 1 64 6 6 LYS CG C 25.1730 0.0000 1 65 6 6 LYS CD C 29.2000 0.0000 1 66 6 6 LYS CE C 41.8400 0.0000 1 67 6 6 LYS N N 120.9140 0.0000 1 68 7 7 ALA H H 7.9410 0.0000 1 69 7 7 ALA HA H 4.1570 0.0000 1 70 7 7 ALA HB H 1.4070 0.0000 1 71 7 7 ALA C C 179.6620 0.0000 1 72 7 7 ALA CA C 54.4070 0.0000 1 73 7 7 ALA CB C 17.9540 0.0000 1 74 7 7 ALA N N 120.3860 0.0000 1 75 8 8 ALA H H 7.5540 0.0000 1 76 8 8 ALA HA H 4.1640 0.0000 1 77 8 8 ALA HB H 1.5140 0.0000 1 78 8 8 ALA C C 180.6030 0.0000 1 79 8 8 ALA CA C 54.5090 0.0000 1 80 8 8 ALA CB C 18.3900 0.0000 1 81 8 8 ALA N N 119.9850 0.0000 1 82 9 9 VAL H H 8.0740 0.0000 1 83 9 9 VAL HA H 3.5990 0.0000 1 84 9 9 VAL HB H 2.2010 0.0000 1 85 9 9 VAL HG1 H 0.9210 0.0000 1 86 9 9 VAL HG2 H 0.9740 0.0000 1 87 9 9 VAL C C 178.5990 0.0000 1 88 9 9 VAL CA C 65.9750 0.0000 1 89 9 9 VAL CB C 31.7830 0.0000 1 90 9 9 VAL CG1 C 21.9160 0.0000 1 91 9 9 VAL CG2 C 23.2350 0.0000 1 92 9 9 VAL N N 118.5520 0.0000 1 93 10 10 GLU H H 7.8550 0.0000 1 94 10 10 GLU HA H 4.1180 0.0000 1 95 10 10 GLU HB2 H 2.1410 0.0000 1 96 10 10 GLU HB3 H 2.1410 0.0000 1 97 10 10 GLU HG2 H 2.4500 0.0000 2 98 10 10 GLU HG3 H 2.3200 0.0000 2 99 10 10 GLU C C 177.3600 0.0000 1 100 10 10 GLU CA C 58.1830 0.0000 1 101 10 10 GLU CB C 29.4420 0.0000 1 102 10 10 GLU CG C 36.5000 0.0000 1 103 10 10 GLU N N 118.8130 0.0000 1 104 11 11 GLN H H 7.4120 0.0000 1 105 11 11 GLN HA H 4.3000 0.0000 1 106 11 11 GLN HB2 H 2.3260 0.0000 1 107 11 11 GLN HB3 H 2.0540 0.0000 1 108 11 11 GLN HG2 H 2.5150 0.0000 2 109 11 11 GLN HG3 H 2.4750 0.0000 2 110 11 11 GLN C C 176.7080 0.0000 1 111 11 11 GLN CA C 55.5580 0.0000 1 112 11 11 GLN CB C 29.2820 0.0000 1 113 11 11 GLN CG C 34.0750 0.0000 1 114 11 11 GLN N N 115.0640 0.0000 1 115 12 12 LEU H H 7.3850 0.0000 1 116 12 12 LEU HA H 4.5270 0.0000 1 117 12 12 LEU HB2 H 1.4600 0.0000 1 118 12 12 LEU HB3 H 1.9340 0.0000 1 119 12 12 LEU HG H 2.1540 0.0000 1 120 12 12 LEU HD1 H 0.9700 0.0000 1 121 12 12 LEU HD2 H 0.9230 0.0000 1 122 12 12 LEU C C 178.0330 0.0000 1 123 12 12 LEU CA C 54.9490 0.0000 1 124 12 12 LEU CB C 43.1750 0.0000 1 125 12 12 LEU CG C 26.3770 0.0000 1 126 12 12 LEU CD1 C 27.3030 0.0000 1 127 12 12 LEU CD2 C 23.1290 0.0000 1 128 12 12 LEU N N 120.6030 0.0000 1 129 13 13 THR H H 8.8750 0.0000 1 130 13 13 THR HA H 4.4410 0.0000 1 131 13 13 THR HB H 4.8150 0.0000 1 132 13 13 THR HG2 H 1.3900 0.0000 1 133 13 13 THR C C 175.6690 0.0000 1 134 13 13 THR CA C 60.6120 0.0000 1 135 13 13 THR CB C 70.9650 0.0000 1 136 13 13 THR CG2 C 21.8460 0.0000 1 137 13 13 THR N N 113.6570 0.0000 1 138 14 14 GLU H H 9.0100 0.0000 1 139 14 14 GLU HA H 3.9690 0.0000 1 140 14 14 GLU HB2 H 2.0890 0.0000 1 141 14 14 GLU HB3 H 2.0890 0.0000 1 142 14 14 GLU HG2 H 2.3800 0.0000 2 143 14 14 GLU HG3 H 2.3410 0.0000 2 144 14 14 GLU C C 178.7710 0.0000 1 145 14 14 GLU CA C 59.7020 0.0000 1 146 14 14 GLU CB C 29.2570 0.0000 1 147 14 14 GLU CG C 36.1360 0.0000 1 148 14 14 GLU N N 121.8300 0.0000 1 149 15 15 GLU H H 8.5860 0.0000 1 150 15 15 GLU HA H 4.0370 0.0000 1 151 15 15 GLU HB2 H 1.9140 0.0000 1 152 15 15 GLU HB3 H 1.9140 0.0000 1 153 15 15 GLU HG2 H 2.2900 0.0000 1 154 15 15 GLU HG3 H 2.2900 0.0000 1 155 15 15 GLU C C 179.5050 0.0000 1 156 15 15 GLU CA C 60.2820 0.0000 1 157 15 15 GLU CB C 29.2100 0.0000 1 158 15 15 GLU CG C 36.8700 0.0000 1 159 15 15 GLU N N 117.7360 0.0000 1 160 16 16 GLN H H 7.8320 0.0000 1 161 16 16 GLN HA H 3.8760 0.0000 1 162 16 16 GLN HB2 H 1.6740 0.0000 2 163 16 16 GLN HB3 H 2.3620 0.0000 2 164 16 16 GLN HG2 H 2.3440 0.0000 2 165 16 16 GLN HG3 H 2.2550 0.0000 2 166 16 16 GLN C C 178.6270 0.0000 1 167 16 16 GLN CA C 58.6760 0.0000 1 168 16 16 GLN CB C 29.7900 0.0000 1 169 16 16 GLN CG C 34.9000 0.0000 1 170 16 16 GLN N N 119.2610 0.0000 1 171 17 17 LYS H H 8.5180 0.0000 1 172 17 17 LYS HA H 4.0030 0.0000 1 173 17 17 LYS HB2 H 2.0030 0.0000 1 174 17 17 LYS HB3 H 2.0030 0.0000 1 175 17 17 LYS HG2 H 1.7300 0.0000 2 176 17 17 LYS HG3 H 1.4800 0.0000 2 177 17 17 LYS HD2 H 1.7800 0.0000 1 178 17 17 LYS HD3 H 1.7800 0.0000 1 179 17 17 LYS HE2 H 2.8800 0.0000 2 180 17 17 LYS HE3 H 2.9800 0.0000 2 181 17 17 LYS C C 178.7710 0.0000 1 182 17 17 LYS CA C 61.5900 0.0000 1 183 17 17 LYS CB C 32.2100 0.0000 1 184 17 17 LYS CG C 27.2000 0.0000 1 185 17 17 LYS CD C 29.3500 0.0000 1 186 17 17 LYS CE C 41.7700 0.0000 1 187 17 17 LYS N N 118.9300 0.0000 1 188 18 18 ASN H H 8.5520 0.0000 1 189 18 18 ASN HA H 4.5470 0.0000 1 190 18 18 ASN HB2 H 2.8100 0.0000 2 191 18 18 ASN HB3 H 2.9910 0.0000 2 192 18 18 ASN C C 178.6480 0.0000 1 193 18 18 ASN CA C 56.1360 0.0000 1 194 18 18 ASN CB C 37.7240 0.0000 1 195 18 18 ASN N N 117.6760 0.0000 1 196 19 19 GLU H H 8.0300 0.0000 1 197 19 19 GLU HA H 4.1740 0.0000 1 198 19 19 GLU HB2 H 2.0390 0.0000 2 199 19 19 GLU HB3 H 1.9150 0.0000 2 200 19 19 GLU HG2 H 2.3670 0.0000 2 201 19 19 GLU HG3 H 2.1640 0.0000 2 202 19 19 GLU C C 178.9150 0.0000 1 203 19 19 GLU CA C 59.6120 0.0000 1 204 19 19 GLU CB C 29.3570 0.0000 1 205 19 19 GLU CG C 36.6910 0.0000 1 206 19 19 GLU N N 123.5250 0.0000 1 207 20 20 PHE H H 8.3430 0.0000 1 208 20 20 PHE HA H 4.9040 0.0000 1 209 20 20 PHE HB2 H 3.4580 0.0000 2 210 20 20 PHE HB3 H 3.4580 0.0000 2 211 20 20 PHE HD1 H 7.2600 0.0000 3 212 20 20 PHE HE1 H 7.2080 0.0000 3 213 20 20 PHE C C 178.7700 0.0000 1 214 20 20 PHE CA C 59.8840 0.0000 1 215 20 20 PHE CB C 37.9520 0.0000 1 216 20 20 PHE CD1 C 130.7000 0.0000 3 217 20 20 PHE CE1 C 130.8100 0.0000 3 218 20 20 PHE N N 117.4750 0.0000 1 219 21 21 LYS H H 8.8700 0.0000 1 220 21 21 LYS HA H 4.0200 0.0000 1 221 21 21 LYS HB2 H 2.0480 0.0000 1 222 21 21 LYS HB3 H 1.7650 0.0000 1 223 21 21 LYS HG2 H 1.1850 0.0000 1 224 21 21 LYS HG3 H 1.1850 0.0000 1 225 21 21 LYS HD2 H 1.4800 0.0000 2 226 21 21 LYS HD3 H 0.4600 0.0000 2 227 21 21 LYS HE2 H 2.7200 0.0000 2 228 21 21 LYS HE3 H 2.6500 0.0000 2 229 21 21 LYS C C 177.0130 0.0000 1 230 21 21 LYS CA C 58.5800 0.0000 1 231 21 21 LYS CB C 31.6020 0.0000 1 232 21 21 LYS CG C 24.3400 0.0000 1 233 21 21 LYS CD C 27.0790 0.0000 1 234 21 21 LYS CE C 41.9600 0.0000 1 235 21 21 LYS N N 122.1210 0.0000 1 236 22 22 ALA H H 7.9620 0.0000 1 237 22 22 ALA HA H 4.2070 0.0000 1 238 22 22 ALA HB H 1.5730 0.0000 1 239 22 22 ALA C C 180.7730 0.0000 1 240 22 22 ALA CA C 54.9350 0.0000 1 241 22 22 ALA CB C 17.6230 0.0000 1 242 22 22 ALA N N 121.5850 0.0000 1 243 23 23 ALA H H 8.0300 0.0000 1 244 23 23 ALA HA H 4.1200 0.0000 1 245 23 23 ALA HB H 1.8830 0.0000 1 246 23 23 ALA C C 178.7830 0.0000 1 247 23 23 ALA CA C 55.0800 0.0000 1 248 23 23 ALA CB C 18.8810 0.0000 1 249 23 23 ALA N N 119.1180 0.0000 1 250 24 24 PHE H H 8.8090 0.0000 1 251 24 24 PHE HA H 3.4520 0.0000 1 252 24 24 PHE HB2 H 3.2070 0.0000 2 253 24 24 PHE HB3 H 2.8790 0.0000 2 254 24 24 PHE HD1 H 7.1600 0.0000 1 255 24 24 PHE HE1 H 7.5400 0.0000 1 256 24 24 PHE C C 176.3660 0.0000 1 257 24 24 PHE CA C 62.3500 0.0000 1 258 24 24 PHE CB C 39.7240 0.0000 1 259 24 24 PHE CD1 C 131.7200 0.0000 1 260 24 24 PHE CE1 C 130.4300 0.0000 1 261 24 24 PHE N N 121.0340 0.0000 1 262 25 25 ASP H H 8.7070 0.0000 1 263 25 25 ASP HA H 4.2650 0.0000 1 264 25 25 ASP HB2 H 2.7760 0.0000 2 265 25 25 ASP HB3 H 2.5090 0.0000 2 266 25 25 ASP C C 179.1420 0.0000 1 267 25 25 ASP CA C 56.8660 0.0000 1 268 25 25 ASP CB C 39.9240 0.0000 1 269 25 25 ASP N N 117.1180 0.0000 1 270 26 26 ILE H H 7.3430 0.0000 1 271 26 26 ILE HA H 3.7800 0.0000 1 272 26 26 ILE HB H 2.0480 0.0000 1 273 26 26 ILE HG12 H 1.7440 0.0000 2 274 26 26 ILE HG13 H 1.2470 0.0000 2 275 26 26 ILE HG2 H 0.8480 0.0000 1 276 26 26 ILE HD1 H 0.8390 0.0000 1 277 26 26 ILE C C 178.5180 0.0000 1 278 26 26 ILE CA C 63.7100 0.0000 1 279 26 26 ILE CB C 37.5810 0.0000 1 280 26 26 ILE CG1 C 28.7050 0.0000 1 281 26 26 ILE CG2 C 17.6070 0.0000 1 282 26 26 ILE CD1 C 13.0060 0.0000 1 283 26 26 ILE N N 119.4540 0.0000 1 284 27 27 PHE H H 8.0510 0.0000 1 285 27 27 PHE HA H 3.9860 0.0000 1 286 27 27 PHE HB2 H 3.1750 0.0000 2 287 27 27 PHE HB3 H 2.8020 0.0000 2 288 27 27 PHE HD1 H 7.2250 0.0000 1 289 27 27 PHE HE1 H 7.3000 0.0000 1 290 27 27 PHE HZ H 7.1700 0.0000 1 291 27 27 PHE C C 178.7900 0.0000 1 292 27 27 PHE CA C 60.2260 0.0000 1 293 27 27 PHE CB C 40.1980 0.0000 1 294 27 27 PHE CD1 C 131.8000 0.0000 1 295 27 27 PHE CE1 C 131.0200 0.0000 1 296 27 27 PHE CZ C 128.7000 0.0000 1 297 27 27 PHE N N 121.8530 0.0000 1 298 28 28 VAL H H 7.4690 0.0000 1 299 28 28 VAL HA H 4.0400 0.0000 1 300 28 28 VAL HB H 1.9940 0.0000 1 301 28 28 VAL HG1 H 0.0490 0.0000 1 302 28 28 VAL HG2 H 0.6280 0.0000 1 303 28 28 VAL C C 176.2620 0.0000 1 304 28 28 VAL CA C 61.1990 0.0000 1 305 28 28 VAL CB C 31.4560 0.0000 1 306 28 28 VAL CG1 C 21.7290 0.0000 1 307 28 28 VAL CG2 C 18.6260 0.0000 1 308 28 28 VAL N N 105.6840 0.0000 1 309 29 29 LEU H H 7.2620 0.0000 1 310 29 29 LEU HA H 4.0900 0.0000 1 311 29 29 LEU HB2 H 1.5880 0.0000 1 312 29 29 LEU HB3 H 1.7780 0.0000 1 313 29 29 LEU HG H 1.8060 0.0000 1 314 29 29 LEU HD1 H 0.9420 0.0000 1 315 29 29 LEU HD2 H 0.8830 0.0000 1 316 29 29 LEU C C 178.6330 0.0000 1 317 29 29 LEU CA C 57.2150 0.0000 1 318 29 29 LEU CB C 41.3010 0.0000 1 319 29 29 LEU CG C 26.5450 0.0000 1 320 29 29 LEU CD1 C 24.8520 0.0000 1 321 29 29 LEU CD2 C 24.2560 0.0000 1 322 29 29 LEU N N 125.8450 0.0000 1 323 30 30 GLY H H 8.9160 0.0000 1 324 30 30 GLY HA2 H 4.1000 0.0000 2 325 30 30 GLY HA3 H 3.7400 0.0000 2 326 30 30 GLY C C 174.2170 0.0000 1 327 30 30 GLY CA C 45.2800 0.0000 1 328 30 30 GLY N N 112.7990 0.0000 1 329 31 31 ALA H H 8.0590 0.0000 1 330 31 31 ALA HA H 4.4460 0.0000 1 331 31 31 ALA HB H 1.5040 0.0000 1 332 31 31 ALA C C 179.2570 0.0000 1 333 31 31 ALA CA C 52.0300 0.0000 1 334 31 31 ALA CB C 19.7550 0.0000 1 335 31 31 ALA N N 124.1910 0.0000 1 336 32 32 GLU H H 9.1710 0.0000 1 337 32 32 GLU HA H 4.0920 0.0000 1 338 32 32 GLU HB2 H 2.0480 0.0000 1 339 32 32 GLU HB3 H 2.0480 0.0000 1 340 32 32 GLU HG2 H 2.3300 0.0000 1 341 32 32 GLU HG3 H 2.3300 0.0000 1 342 32 32 GLU C C 177.3380 0.0000 1 343 32 32 GLU CA C 58.8900 0.0000 1 344 32 32 GLU CB C 29.7170 0.0000 1 345 32 32 GLU CG C 36.5300 0.0000 1 346 32 32 GLU N N 124.8030 0.0000 1 347 33 33 ASP H H 8.1920 0.0000 1 348 33 33 ASP HA H 4.7470 0.0000 1 349 33 33 ASP HB2 H 2.9260 0.0000 2 350 33 33 ASP HB3 H 2.6260 0.0000 2 351 33 33 ASP C C 177.8270 0.0000 1 352 33 33 ASP CA C 53.0310 0.0000 1 353 33 33 ASP CB C 41.2530 0.0000 1 354 33 33 ASP N N 115.9330 0.0000 1 355 34 34 GLY H H 7.6410 0.0000 1 356 34 34 GLY HA2 H 3.9760 0.0000 2 357 34 34 GLY HA3 H 3.9080 0.0000 2 358 34 34 GLY C C 172.8130 0.0000 1 359 34 34 GLY CA C 46.4640 0.0000 1 360 34 34 GLY N N 105.6770 0.0000 1 361 35 35 SER H H 7.6550 0.0000 1 362 35 35 SER HA H 4.9470 0.0000 1 363 35 35 SER HB2 H 3.6470 0.0000 2 364 35 35 SER HB3 H 3.5010 0.0000 2 365 35 35 SER C C 171.8740 0.0000 1 366 35 35 SER CA C 57.1880 0.0000 1 367 35 35 SER CB C 65.9950 0.0000 1 368 35 35 SER N N 113.4070 0.0000 1 369 36 36 ILE H H 8.9410 0.0000 1 370 36 36 ILE HA H 3.8010 0.0000 1 371 36 36 ILE HB H 1.9770 0.0000 1 372 36 36 ILE HG12 H 1.4330 0.0000 2 373 36 36 ILE HG13 H 1.4330 0.0000 2 374 36 36 ILE HG2 H 0.8260 0.0000 1 375 36 36 ILE HD1 H 0.2480 0.0000 1 376 36 36 ILE C C 174.9980 0.0000 1 377 36 36 ILE CA C 62.7090 0.0000 1 378 36 36 ILE CB C 39.5940 0.0000 1 379 36 36 ILE CG1 C 28.5460 0.0000 1 380 36 36 ILE CG2 C 18.1540 0.0000 1 381 36 36 ILE CD1 C 14.8760 0.0000 1 382 36 36 ILE N N 119.4810 0.0000 1 383 37 37 SER H H 9.6050 0.0000 1 384 37 37 SER HA H 5.1490 0.0000 1 385 37 37 SER HB2 H 4.5700 0.0000 2 386 37 37 SER HB3 H 4.2100 0.0000 2 387 37 37 SER C C 175.8710 0.0000 1 388 37 37 SER CA C 56.8960 0.0000 1 389 37 37 SER CB C 67.1050 0.0000 1 390 37 37 SER N N 126.4740 0.0000 1 391 38 38 THR H H 8.8710 0.0000 1 392 38 38 THR HA H 3.7280 0.0000 1 393 38 38 THR HB H 4.2400 0.0000 1 394 38 38 THR HG2 H 1.3000 0.0000 1 395 38 38 THR C C 176.6560 0.0000 1 396 38 38 THR CA C 66.4420 0.0000 1 397 38 38 THR CB C 68.0960 0.0000 1 398 38 38 THR CG2 C 22.6890 0.0000 1 399 38 38 THR N N 111.5020 0.0000 1 400 39 39 LYS H H 8.0370 0.0000 1 401 39 39 LYS HA H 4.0560 0.0000 1 402 39 39 LYS HB2 H 1.8420 0.0000 2 403 39 39 LYS HB3 H 1.7170 0.0000 2 404 39 39 LYS HG2 H 1.4840 0.0000 2 405 39 39 LYS HG3 H 1.3120 0.0000 2 406 39 39 LYS HE2 H 3.0100 0.0000 1 407 39 39 LYS HE3 H 3.0100 0.0000 1 408 39 39 LYS C C 178.9100 0.0000 1 409 39 39 LYS CA C 59.5280 0.0000 1 410 39 39 LYS CB C 32.1350 0.0000 1 411 39 39 LYS CG C 24.7870 0.0000 1 412 39 39 LYS CD C 29.2730 0.0000 1 413 39 39 LYS CE C 41.9390 0.0000 1 414 39 39 LYS N N 123.4660 0.0000 1 415 40 40 GLU H H 7.7000 0.0000 1 416 40 40 GLU HA H 4.1730 0.0000 1 417 40 40 GLU HB2 H 2.4980 0.0000 2 418 40 40 GLU HB3 H 2.3830 0.0000 2 419 40 40 GLU HG2 H 2.5930 0.0000 2 420 40 40 GLU HG3 H 2.3320 0.0000 2 421 40 40 GLU C C 178.8180 0.0000 1 422 40 40 GLU CA C 61.0020 0.0000 1 423 40 40 GLU CB C 30.0740 0.0000 1 424 40 40 GLU CG C 38.8170 0.0000 1 425 40 40 GLU N N 119.9250 0.0000 1 426 41 41 LEU H H 8.3220 0.0000 1 427 41 41 LEU HA H 4.2280 0.0000 1 428 41 41 LEU HB2 H 1.6940 0.0000 2 429 41 41 LEU HB3 H 1.3020 0.0000 2 430 41 41 LEU HG H 1.7240 0.0000 1 431 41 41 LEU HD1 H 0.7710 0.0000 1 432 41 41 LEU HD2 H 0.8370 0.0000 1 433 41 41 LEU C C 178.4990 0.0000 1 434 41 41 LEU CA C 57.8190 0.0000 1 435 41 41 LEU CB C 42.3550 0.0000 1 436 41 41 LEU CG C 26.7870 0.0000 1 437 41 41 LEU CD1 C 23.2180 0.0000 2 438 41 41 LEU CD2 C 26.9270 0.0000 1 439 41 41 LEU N N 119.2310 0.0000 1 440 42 42 GLY H H 8.5480 0.0000 1 441 42 42 GLY HA2 H 3.9540 0.0000 2 442 42 42 GLY HA3 H 3.5210 0.0000 2 443 42 42 GLY C C 174.9810 0.0000 1 444 42 42 GLY CA C 48.0530 0.0000 1 445 42 42 GLY N N 106.1420 0.0000 1 446 43 43 LYS H H 7.3490 0.0000 1 447 43 43 LYS HA H 3.9960 0.0000 1 448 43 43 LYS HB2 H 2.0030 0.0000 1 449 43 43 LYS HB3 H 2.0030 0.0000 1 450 43 43 LYS HG2 H 1.3600 0.0000 2 451 43 43 LYS HG3 H 1.6280 0.0000 2 452 43 43 LYS HD2 H 1.7600 0.0000 1 453 43 43 LYS HD3 H 1.7600 0.0000 1 454 43 43 LYS HE2 H 2.9700 0.0000 1 455 43 43 LYS HE3 H 2.9700 0.0000 1 456 43 43 LYS C C 179.4570 0.0000 1 457 43 43 LYS CA C 59.8500 0.0000 1 458 43 43 LYS CB C 32.2090 0.0000 1 459 43 43 LYS CG C 25.0700 0.0000 1 460 43 43 LYS CD C 29.3500 0.0000 1 461 43 43 LYS CE C 41.9000 0.0000 1 462 43 43 LYS N N 120.8300 0.0000 1 463 44 44 VAL H H 7.5870 0.0000 1 464 44 44 VAL HA H 3.6470 0.0000 1 465 44 44 VAL HB H 1.7910 0.0000 1 466 44 44 VAL HG1 H 0.5610 0.0000 1 467 44 44 VAL HG2 H 0.3910 0.0000 1 468 44 44 VAL C C 177.7980 0.0000 1 469 44 44 VAL CA C 66.2490 0.0000 1 470 44 44 VAL CB C 31.6640 0.0000 1 471 44 44 VAL CG1 C 20.9650 0.0000 1 472 44 44 VAL CG2 C 22.9840 0.0000 1 473 44 44 VAL N N 119.7940 0.0000 1 474 45 45 MET H H 8.5570 0.0000 1 475 45 45 MET HA H 4.1660 0.0000 1 476 45 45 MET HB2 H 1.6240 0.0000 1 477 45 45 MET HB3 H 1.6240 0.0000 1 478 45 45 MET HG2 H 2.5360 0.0000 2 479 45 45 MET HG3 H 2.4360 0.0000 2 480 45 45 MET HE H 1.8210 0.0000 1 481 45 45 MET C C 179.0220 0.0000 1 482 45 45 MET CA C 58.1960 0.0000 1 483 45 45 MET CB C 31.0000 0.0000 1 484 45 45 MET CG C 33.3600 0.0000 1 485 45 45 MET CE C 17.6420 0.0000 1 486 45 45 MET N N 117.2280 0.0000 1 487 46 46 ARG H H 8.1220 0.0000 1 488 46 46 ARG HA H 4.6280 0.0000 1 489 46 46 ARG HB2 H 1.8890 0.0000 2 490 46 46 ARG HB3 H 1.9560 0.0000 2 491 46 46 ARG HG2 H 1.7800 0.0000 2 492 46 46 ARG HG3 H 1.9200 0.0000 2 493 46 46 ARG HD2 H 3.2910 0.0000 2 494 46 46 ARG HD3 H 3.1730 0.0000 2 495 46 46 ARG C C 181.4350 0.0000 1 496 46 46 ARG CA C 59.2720 0.0000 1 497 46 46 ARG CB C 29.8790 0.0000 1 498 46 46 ARG CG C 28.6280 0.0000 1 499 46 46 ARG CD C 43.3030 0.0000 1 500 46 46 ARG N N 118.6340 0.0000 1 501 47 47 MET H H 7.8920 0.0000 1 502 47 47 MET HA H 4.1920 0.0000 1 503 47 47 MET HB2 H 2.2760 0.0000 1 504 47 47 MET HB3 H 2.4010 0.0000 1 505 47 47 MET HG2 H 2.7600 0.0000 2 506 47 47 MET HG3 H 2.6170 0.0000 2 507 47 47 MET HE H 2.0210 0.0000 1 508 47 47 MET C C 177.7260 0.0000 1 509 47 47 MET CA C 58.9680 0.0000 1 510 47 47 MET CB C 32.5630 0.0000 1 511 47 47 MET CG C 31.7080 0.0000 1 512 47 47 MET CE C 16.7670 0.0000 1 513 47 47 MET N N 122.6350 0.0000 1 514 48 48 LEU H H 7.5410 0.0000 1 515 48 48 LEU HA H 4.3900 0.0000 1 516 48 48 LEU HB2 H 1.8500 0.0000 2 517 48 48 LEU HB3 H 1.9420 0.0000 2 518 48 48 LEU HG H 1.8850 0.0000 1 519 48 48 LEU HD1 H 0.8620 0.0000 1 520 48 48 LEU HD2 H 0.8260 0.0000 1 521 48 48 LEU C C 177.2730 0.0000 1 522 48 48 LEU CA C 54.4580 0.0000 1 523 48 48 LEU CB C 41.6190 0.0000 1 524 48 48 LEU CG C 26.5490 0.0000 1 525 48 48 LEU CD1 C 26.1800 0.0000 1 526 48 48 LEU CD2 C 23.1390 0.0000 1 527 48 48 LEU N N 117.6110 0.0000 1 528 49 49 GLY H H 7.9000 0.0000 1 529 49 49 GLY HA2 H 4.1890 0.0000 2 530 49 49 GLY HA3 H 3.8240 0.0000 2 531 49 49 GLY C C 174.4190 0.0000 1 532 49 49 GLY CA C 45.7540 0.0000 1 533 49 49 GLY N N 107.7220 0.0000 1 534 50 50 GLN H H 8.1010 0.0000 1 535 50 50 GLN HA H 4.5020 0.0000 1 536 50 50 GLN HB2 H 2.1400 0.0000 2 537 50 50 GLN HB3 H 1.6470 0.0000 2 538 50 50 GLN HG2 H 2.1870 0.0000 1 539 50 50 GLN HG3 H 2.1870 0.0000 1 540 50 50 GLN C C 174.1170 0.0000 1 541 50 50 GLN CA C 53.8370 0.0000 1 542 50 50 GLN CB C 31.1220 0.0000 1 543 50 50 GLN CG C 33.6490 0.0000 1 544 50 50 GLN N N 118.1350 0.0000 1 545 51 51 ASN H H 8.6770 0.0000 1 546 51 51 ASN HA H 5.1560 0.0000 1 547 51 51 ASN HB2 H 2.7730 0.0000 2 548 51 51 ASN HB3 H 2.5260 0.0000 2 549 51 51 ASN C C 174.1170 0.0000 1 550 51 51 ASN CA C 51.0380 0.0000 1 551 51 51 ASN CB C 39.1070 0.0000 1 552 51 51 ASN N N 116.7430 0.0000 1 553 52 52 PRO HA H 4.7600 0.0000 1 554 52 52 PRO HB2 H 2.1750 0.0000 2 555 52 52 PRO HB3 H 1.8950 0.0000 2 556 52 52 PRO HG2 H 1.8770 0.0000 1 557 52 52 PRO HG3 H 1.7860 0.0000 2 558 52 52 PRO HD2 H 3.5910 0.0000 2 559 52 52 PRO HD3 H 3.2710 0.0000 2 560 52 52 PRO C C 177.0380 0.0000 1 561 52 52 PRO CA C 62.1560 0.0000 1 562 52 52 PRO CB C 32.0870 0.0000 1 563 52 52 PRO CG C 27.7750 0.0000 1 564 52 52 PRO CD C 49.7820 0.0000 1 565 53 53 THR H H 8.8890 0.0000 1 566 53 53 THR HA H 4.6240 0.0000 1 567 53 53 THR HB H 4.8060 0.0000 1 568 53 53 THR HG2 H 1.3840 0.0000 1 569 53 53 THR C C 173.5930 0.0000 1 570 53 53 THR CA C 60.0460 0.0000 1 571 53 53 THR CB C 68.2400 0.0000 1 572 53 53 THR CG2 C 22.0500 0.0000 1 573 53 53 THR N N 113.8080 0.0000 1 574 54 54 PRO HA H 4.1700 0.0000 1 575 54 54 PRO HB2 H 2.4470 0.0000 2 576 54 54 PRO HB3 H 1.9310 0.0000 2 577 54 54 PRO HG2 H 2.2480 0.0000 2 578 54 54 PRO HG3 H 2.0240 0.0000 2 579 54 54 PRO HD2 H 3.9380 0.0000 1 580 54 54 PRO HD3 H 3.9380 0.0000 1 581 54 54 PRO C C 179.7010 0.0000 1 582 54 54 PRO CA C 66.1100 0.0000 1 583 54 54 PRO CB C 31.7850 0.0000 1 584 54 54 PRO CG C 28.2700 0.0000 1 585 54 54 PRO CD C 50.3230 0.0000 1 586 55 55 GLU H H 8.7800 0.0000 1 587 55 55 GLU HA H 4.0300 0.0000 1 588 55 55 GLU HB2 H 1.9450 0.0000 1 589 55 55 GLU HB3 H 2.0700 0.0000 1 590 55 55 GLU HG2 H 2.4600 0.0000 2 591 55 55 GLU HG3 H 2.2600 0.0000 2 592 55 55 GLU C C 179.4140 0.0000 1 593 55 55 GLU CA C 60.3500 0.0000 1 594 55 55 GLU CB C 28.7500 0.0000 1 595 55 55 GLU CG C 37.2200 0.0000 1 596 55 55 GLU N N 117.4120 0.0000 1 597 56 56 GLU H H 7.7960 0.0000 1 598 56 56 GLU HA H 3.9600 0.0000 1 599 56 56 GLU HB2 H 1.8200 0.0000 1 600 56 56 GLU HB3 H 2.3650 0.0000 1 601 56 56 GLU HG2 H 2.3600 0.0000 2 602 56 56 GLU HG3 H 2.2330 0.0000 2 603 56 56 GLU C C 179.5170 0.0000 1 604 56 56 GLU CA C 59.2690 0.0000 1 605 56 56 GLU CB C 29.9800 0.0000 1 606 56 56 GLU CG C 37.6400 0.0000 1 607 56 56 GLU N N 121.6060 0.0000 1 608 57 57 LEU H H 8.1420 0.0000 1 609 57 57 LEU HA H 4.0260 0.0000 1 610 57 57 LEU HB2 H 1.1420 0.0000 1 611 57 57 LEU HB3 H 2.1000 0.0000 1 612 57 57 LEU HG H 1.7200 0.0000 1 613 57 57 LEU HD1 H 0.8660 0.0000 1 614 57 57 LEU HD2 H 0.7260 0.0000 1 615 57 57 LEU C C 178.4340 0.0000 1 616 57 57 LEU CA C 57.6490 0.0000 1 617 57 57 LEU CB C 42.5870 0.0000 1 618 57 57 LEU CG C 26.8000 0.0000 1 619 57 57 LEU CD1 C 25.9360 0.0000 1 620 57 57 LEU CD2 C 23.6750 0.0000 1 621 57 57 LEU N N 118.2400 0.0000 1 622 58 58 GLN H H 7.9670 0.0000 1 623 58 58 GLN HA H 3.7080 0.0000 1 624 58 58 GLN HB2 H 2.1600 0.0000 1 625 58 58 GLN HB3 H 2.1600 0.0000 1 626 58 58 GLN HG2 H 2.4860 0.0000 2 627 58 58 GLN HG3 H 2.3860 0.0000 2 628 58 58 GLN C C 177.7300 0.0000 1 629 58 58 GLN CA C 58.2140 0.0000 1 630 58 58 GLN CB C 28.3710 0.0000 1 631 58 58 GLN CG C 33.5230 0.0000 1 632 58 58 GLN N N 117.9340 0.0000 1 633 59 59 GLU H H 7.9330 0.0000 1 634 59 59 GLU HA H 4.0600 0.0000 1 635 59 59 GLU HB2 H 2.1900 0.0000 2 636 59 59 GLU HB3 H 2.0500 0.0000 2 637 59 59 GLU HG2 H 2.4600 0.0000 2 638 59 59 GLU HG3 H 2.2760 0.0000 2 639 59 59 GLU C C 179.0060 0.0000 1 640 59 59 GLU CA C 59.4900 0.0000 1 641 59 59 GLU CB C 29.7090 0.0000 1 642 59 59 GLU CG C 36.5500 0.0000 1 643 59 59 GLU N N 119.1140 0.0000 1 644 60 60 MET H H 7.8140 0.0000 1 645 60 60 MET HA H 3.9280 0.0000 1 646 60 60 MET HB2 H 1.9650 0.0000 1 647 60 60 MET HB3 H 2.2400 0.0000 1 648 60 60 MET HG2 H 2.7900 0.0000 2 649 60 60 MET HG3 H 2.2400 0.0000 2 650 60 60 MET HE H 1.8980 0.0000 1 651 60 60 MET C C 178.7910 0.0000 1 652 60 60 MET CA C 59.5000 0.0000 1 653 60 60 MET CB C 33.8500 0.0000 1 654 60 60 MET CG C 33.2000 0.0000 1 655 60 60 MET CE C 17.3690 0.0000 1 656 60 60 MET N N 117.8500 0.0000 1 657 61 61 ILE H H 7.5240 0.0000 1 658 61 61 ILE HA H 3.5670 0.0000 1 659 61 61 ILE HB H 2.0700 0.0000 1 660 61 61 ILE HG12 H 1.5350 0.0000 2 661 61 61 ILE HG13 H 1.5350 0.0000 2 662 61 61 ILE HG2 H 0.7300 0.0000 1 663 61 61 ILE HD1 H 0.6790 0.0000 1 664 61 61 ILE C C 177.8240 0.0000 1 665 61 61 ILE CA C 63.5570 0.0000 1 666 61 61 ILE CB C 36.7900 0.0000 1 667 61 61 ILE CG1 C 28.3520 0.0000 1 668 61 61 ILE CG2 C 15.9000 0.0000 1 669 61 61 ILE CD1 C 11.7990 0.0000 1 670 61 61 ILE N N 118.5110 0.0000 1 671 62 62 ASP H H 8.7640 0.0000 1 672 62 62 ASP HA H 4.3190 0.0000 1 673 62 62 ASP HB2 H 2.7790 0.0000 2 674 62 62 ASP HB3 H 2.6700 0.0000 2 675 62 62 ASP C C 178.9560 0.0000 1 676 62 62 ASP CA C 57.4360 0.0000 1 677 62 62 ASP CB C 40.3500 0.0000 1 678 62 62 ASP N N 119.5760 0.0000 1 679 63 63 GLU H H 7.6640 0.0000 1 680 63 63 GLU HA H 4.0400 0.0000 1 681 63 63 GLU HB2 H 2.2000 0.0000 2 682 63 63 GLU HB3 H 2.0300 0.0000 2 683 63 63 GLU HG2 H 2.4200 0.0000 2 684 63 63 GLU HG3 H 2.2780 0.0000 2 685 63 63 GLU C C 177.2480 0.0000 1 686 63 63 GLU CA C 58.7000 0.0000 1 687 63 63 GLU CB C 30.3700 0.0000 1 688 63 63 GLU CG C 36.5300 0.0000 1 689 63 63 GLU N N 116.3140 0.0000 1 690 64 64 VAL H H 7.1770 0.0000 1 691 64 64 VAL HA H 4.3960 0.0000 1 692 64 64 VAL HB H 2.2930 0.0000 1 693 64 64 VAL HG1 H 0.7350 0.0000 1 694 64 64 VAL HG2 H 0.8910 0.0000 1 695 64 64 VAL C C 175.5490 0.0000 1 696 64 64 VAL CA C 60.8790 0.0000 1 697 64 64 VAL CB C 32.7700 0.0000 1 698 64 64 VAL CG1 C 22.2490 0.0000 1 699 64 64 VAL CG2 C 20.7030 0.0000 1 700 64 64 VAL N N 110.8670 0.0000 1 701 65 65 ASP H H 7.7940 0.0000 1 702 65 65 ASP HA H 4.5760 0.0000 1 703 65 65 ASP HB2 H 2.7770 0.0000 2 704 65 65 ASP HB3 H 2.4910 0.0000 2 705 65 65 ASP C C 176.3770 0.0000 1 706 65 65 ASP CA C 53.4320 0.0000 1 707 65 65 ASP CB C 40.7530 0.0000 1 708 65 65 ASP N N 121.6230 0.0000 1 709 66 66 GLU H H 8.2760 0.0000 1 710 66 66 GLU HA H 4.2000 0.0000 1 711 66 66 GLU HB2 H 2.1890 0.0000 2 712 66 66 GLU HB3 H 2.0800 0.0000 2 713 66 66 GLU HG2 H 2.4030 0.0000 2 714 66 66 GLU HG3 H 2.3110 0.0000 2 715 66 66 GLU C C 177.2380 0.0000 1 716 66 66 GLU CA C 58.2750 0.0000 1 717 66 66 GLU CB C 30.9660 0.0000 1 718 66 66 GLU CG C 36.0970 0.0000 1 719 66 66 GLU N N 128.4200 0.0000 1 720 67 67 ASP H H 8.0650 0.0000 1 721 67 67 ASP HA H 4.7200 0.0000 1 722 67 67 ASP HB2 H 2.7480 0.0000 1 723 67 67 ASP HB3 H 3.1410 0.0000 1 724 67 67 ASP C C 177.7420 0.0000 1 725 67 67 ASP CA C 52.5090 0.0000 1 726 67 67 ASP CB C 40.3010 0.0000 1 727 67 67 ASP N N 114.7990 0.0000 1 728 68 68 GLY H H 7.7670 0.0000 1 729 68 68 GLY HA2 H 3.9000 0.0000 2 730 68 68 GLY HA3 H 3.8020 0.0000 2 731 68 68 GLY C C 175.3360 0.0000 1 732 68 68 GLY CA C 46.9950 0.0000 1 733 68 68 GLY N N 109.0270 0.0000 1 734 69 69 SER H H 8.5890 0.0000 1 735 69 69 SER HA H 4.2340 0.0000 1 736 69 69 SER HB2 H 4.2300 0.0000 2 737 69 69 SER HB3 H 4.0070 0.0000 2 738 69 69 SER C C 175.8880 0.0000 1 739 69 69 SER CA C 60.1150 0.0000 1 740 69 69 SER CB C 64.6470 0.0000 1 741 69 69 SER N N 117.0200 0.0000 1 742 70 70 GLY H H 10.7480 0.0000 1 743 70 70 GLY HA2 H 4.2600 0.0000 2 744 70 70 GLY HA3 H 3.5310 0.0000 2 745 70 70 GLY C C 172.5440 0.0000 1 746 70 70 GLY CA C 45.4300 0.0000 1 747 70 70 GLY N N 116.2870 0.0000 1 748 71 71 THR H H 7.5970 0.0000 1 749 71 71 THR HA H 4.9540 0.0000 1 750 71 71 THR HB H 3.9020 0.0000 1 751 71 71 THR HG2 H 1.0640 0.0000 1 752 71 71 THR C C 173.5260 0.0000 1 753 71 71 THR CA C 58.1350 0.0000 1 754 71 71 THR CB C 73.6730 0.0000 1 755 71 71 THR CG2 C 22.4980 0.0000 1 756 71 71 THR N N 107.1010 0.0000 1 757 72 72 VAL H H 9.7670 0.0000 1 758 72 72 VAL HA H 5.0620 0.0000 1 759 72 72 VAL HB H 2.2040 0.0000 1 760 72 72 VAL HG1 H 1.1960 0.0000 2 761 72 72 VAL HG2 H 0.9350 0.0000 2 762 72 72 VAL C C 175.0600 0.0000 1 763 72 72 VAL CA C 61.5690 0.0000 1 764 72 72 VAL CB C 33.8790 0.0000 1 765 72 72 VAL CG1 C 21.5810 0.0000 2 766 72 72 VAL CG2 C 23.3580 0.0000 2 767 72 72 VAL N N 127.1760 0.0000 1 768 73 73 ASP H H 8.8170 0.0000 1 769 73 73 ASP HA H 5.1040 0.0000 1 770 73 73 ASP HB2 H 2.6780 0.0000 1 771 73 73 ASP HB3 H 3.2360 0.0000 1 772 73 73 ASP C C 175.8230 0.0000 1 773 73 73 ASP CA C 52.2700 0.0000 1 774 73 73 ASP CB C 41.6540 0.0000 1 775 73 73 ASP N N 129.1610 0.0000 1 776 74 74 PHE H H 8.5490 0.0000 1 777 74 74 PHE HA H 3.3550 0.0000 1 778 74 74 PHE HB2 H 2.4950 0.0000 1 779 74 74 PHE HB3 H 2.1680 0.0000 1 780 74 74 PHE HD1 H 6.7360 0.0000 1 781 74 74 PHE HE1 H 7.1650 0.0000 1 782 74 74 PHE HZ H 7.3700 0.0000 1 783 74 74 PHE C C 176.2340 0.0000 1 784 74 74 PHE CA C 61.2870 0.0000 1 785 74 74 PHE CB C 38.3720 0.0000 1 786 74 74 PHE CD1 C 132.1700 0.0000 1 787 74 74 PHE CE1 C 130.3000 0.0000 1 788 74 74 PHE CZ C 129.3500 0.0000 1 789 74 74 PHE N N 118.1990 0.0000 1 790 75 75 ASP H H 7.7100 0.0000 1 791 75 75 ASP HA H 3.9630 0.0000 1 792 75 75 ASP HB2 H 2.6830 0.0000 2 793 75 75 ASP HB3 H 2.5230 0.0000 2 794 75 75 ASP C C 179.2570 0.0000 1 795 75 75 ASP CA C 57.7400 0.0000 1 796 75 75 ASP CB C 40.2000 0.0000 1 797 75 75 ASP N N 117.8050 0.0000 1 798 76 76 GLU H H 8.3020 0.0000 1 799 76 76 GLU HA H 3.9820 0.0000 1 800 76 76 GLU HB2 H 2.0370 0.0000 1 801 76 76 GLU HB3 H 2.4350 0.0000 1 802 76 76 GLU HG2 H 2.8800 0.0000 2 803 76 76 GLU HG3 H 2.4500 0.0000 2 804 76 76 GLU C C 179.2150 0.0000 1 805 76 76 GLU CA C 58.2450 0.0000 1 806 76 76 GLU CB C 29.9800 0.0000 1 807 76 76 GLU CG C 36.7610 0.0000 1 808 76 76 GLU N N 120.2250 0.0000 1 809 77 77 PHE H H 8.8390 0.0000 1 810 77 77 PHE HA H 3.8170 0.0000 1 811 77 77 PHE HB2 H 3.3040 0.0000 1 812 77 77 PHE HB3 H 3.0510 0.0000 1 813 77 77 PHE HD1 H 6.9500 0.0000 1 814 77 77 PHE HE1 H 7.3500 0.0000 1 815 77 77 PHE HZ H 7.2600 0.0000 1 816 77 77 PHE C C 176.5240 0.0000 1 817 77 77 PHE CA C 60.8950 0.0000 1 818 77 77 PHE CB C 39.8300 0.0000 1 819 77 77 PHE CD1 C 131.8000 0.0000 1 820 77 77 PHE CE1 C 131.5800 0.0000 1 821 77 77 PHE CZ C 129.4200 0.0000 1 822 77 77 PHE N N 123.1460 0.0000 1 823 78 78 LEU H H 8.3360 0.0000 1 824 78 78 LEU HA H 3.2820 0.0000 1 825 78 78 LEU HB2 H 1.6080 0.0000 2 826 78 78 LEU HB3 H 1.0970 0.0000 2 827 78 78 LEU HG H 1.0500 0.0000 1 828 78 78 LEU HD1 H 0.5750 0.0000 1 829 78 78 LEU HD2 H 0.6590 0.0000 1 830 78 78 LEU C C 178.5660 0.0000 1 831 78 78 LEU CA C 57.9530 0.0000 1 832 78 78 LEU CB C 41.5280 0.0000 1 833 78 78 LEU CG C 25.7650 0.0000 1 834 78 78 LEU CD1 C 25.7450 0.0000 1 835 78 78 LEU CD2 C 24.4310 0.0000 1 836 78 78 LEU N N 119.6340 0.0000 1 837 79 79 VAL H H 7.2580 0.0000 1 838 79 79 VAL HA H 3.2320 0.0000 1 839 79 79 VAL HB H 2.1300 0.0000 1 840 79 79 VAL HG1 H 0.6570 0.0000 1 841 79 79 VAL HG2 H 0.9800 0.0000 1 842 79 79 VAL C C 177.4330 0.0000 1 843 79 79 VAL CA C 66.7740 0.0000 1 844 79 79 VAL CB C 31.1550 0.0000 1 845 79 79 VAL CG1 C 21.6300 0.0000 1 846 79 79 VAL CG2 C 23.4210 0.0000 1 847 79 79 VAL N N 117.6090 0.0000 1 848 80 80 MET H H 7.5850 0.0000 1 849 80 80 MET HA H 3.6270 0.0000 1 850 80 80 MET HB2 H 2.0140 0.0000 2 851 80 80 MET HB3 H 1.7800 0.0000 2 852 80 80 MET HG2 H 2.2090 0.0000 2 853 80 80 MET HG3 H 2.2090 0.0000 2 854 80 80 MET HE H 1.5000 0.0000 1 855 80 80 MET C C 178.6550 0.0000 1 856 80 80 MET CA C 59.0130 0.0000 1 857 80 80 MET CB C 32.4300 0.0000 1 858 80 80 MET CG C 31.7370 0.0000 1 859 80 80 MET CE C 17.6300 0.0000 1 860 80 80 MET N N 119.7570 0.0000 1 861 81 81 MET H H 8.0420 0.0000 1 862 81 81 MET HA H 4.0220 0.0000 1 863 81 81 MET HB2 H 1.0270 0.0000 2 864 81 81 MET HB3 H 1.4120 0.0000 2 865 81 81 MET HG2 H 1.1650 0.0000 2 866 81 81 MET HG3 H 1.3750 0.0000 2 867 81 81 MET HE H 1.6150 0.0000 1 868 81 81 MET C C 179.3510 0.0000 1 869 81 81 MET CA C 56.4920 0.0000 1 870 81 81 MET CB C 31.7200 0.0000 1 871 81 81 MET CG C 31.7500 0.0000 1 872 81 81 MET CE C 18.1460 0.0000 1 873 81 81 MET N N 118.8650 0.0000 1 874 82 82 VAL H H 8.2160 0.0000 1 875 82 82 VAL HA H 3.8500 0.0000 1 876 82 82 VAL HB H 2.1290 0.0000 1 877 82 82 VAL HG1 H 0.9590 0.0000 1 878 82 82 VAL HG2 H 1.0580 0.0000 1 879 82 82 VAL C C 178.9310 0.0000 1 880 82 82 VAL CA C 66.1170 0.0000 1 881 82 82 VAL CB C 31.3140 0.0000 1 882 82 82 VAL CG1 C 21.8070 0.0000 1 883 82 82 VAL CG2 C 22.5710 0.0000 1 884 82 82 VAL N N 118.9190 0.0000 1 885 83 83 ARG H H 8.2730 0.0000 1 886 83 83 ARG HA H 3.8250 0.0000 1 887 83 83 ARG HB2 H 1.5540 0.0000 1 888 83 83 ARG HB3 H 1.6970 0.0000 1 889 83 83 ARG HG2 H 1.0940 0.0000 2 890 83 83 ARG HG3 H 1.4320 0.0000 2 891 83 83 ARG HD2 H 2.7080 0.0000 2 892 83 83 ARG HD3 H 2.7720 0.0000 2 893 83 83 ARG C C 178.4240 0.0000 1 894 83 83 ARG CA C 59.3300 0.0000 1 895 83 83 ARG CB C 30.0780 0.0000 1 896 83 83 ARG CG C 27.5710 0.0000 1 897 83 83 ARG CD C 43.7180 0.0000 1 898 83 83 ARG N N 120.2470 0.0000 1 899 84 84 SER H H 7.7820 0.0000 1 900 84 84 SER HA H 4.3580 0.0000 1 901 84 84 SER HB2 H 3.9850 0.0000 1 902 84 84 SER HB3 H 3.9850 0.0000 1 903 84 84 SER C C 175.6630 0.0000 1 904 84 84 SER CA C 60.5400 0.0000 1 905 84 84 SER CB C 63.3500 0.0000 1 906 84 84 SER N N 113.4880 0.0000 1 907 85 85 MET H H 7.8320 0.0000 1 908 85 85 MET HA H 4.3500 0.0000 1 909 85 85 MET HB2 H 2.2500 0.0000 2 910 85 85 MET HB3 H 2.1640 0.0000 2 911 85 85 MET HG2 H 2.8460 0.0000 2 912 85 85 MET HG3 H 2.6420 0.0000 2 913 85 85 MET HE H 2.1260 0.0000 1 914 85 85 MET C C 176.9960 0.0000 1 915 85 85 MET CA C 57.4680 0.0000 1 916 85 85 MET CB C 33.8630 0.0000 1 917 85 85 MET CG C 32.2920 0.0000 1 918 85 85 MET CE C 16.9220 0.0000 1 919 85 85 MET N N 120.1820 0.0000 1 920 86 86 LYS H H 7.8550 0.0000 1 921 86 86 LYS HA H 4.3390 0.0000 1 922 86 86 LYS HB2 H 1.8750 0.0000 2 923 86 86 LYS HB3 H 1.9470 0.0000 2 924 86 86 LYS HG2 H 1.5000 0.0000 2 925 86 86 LYS HG3 H 1.5000 0.0000 2 926 86 86 LYS HD2 H 1.6860 0.0000 1 927 86 86 LYS HD3 H 1.6860 0.0000 1 928 86 86 LYS HE2 H 2.9870 0.0000 1 929 86 86 LYS HE3 H 2.9870 0.0000 1 930 86 86 LYS C C 176.5610 0.0000 1 931 86 86 LYS CA C 56.5170 0.0000 1 932 86 86 LYS CB C 32.9440 0.0000 1 933 86 86 LYS CG C 24.7680 0.0000 1 934 86 86 LYS CD C 28.8350 0.0000 1 935 86 86 LYS CE C 41.8390 0.0000 1 936 86 86 LYS N N 119.2570 0.0000 1 937 87 87 ASP H H 8.2280 0.0000 1 938 87 87 ASP HA H 4.6380 0.0000 1 939 87 87 ASP HB2 H 2.7760 0.0000 1 940 87 87 ASP HB3 H 2.7760 0.0000 1 941 87 87 ASP C C 176.4130 0.0000 1 942 87 87 ASP CA C 54.8000 0.0000 1 943 87 87 ASP CB C 41.1890 0.0000 1 944 87 87 ASP N N 121.1420 0.0000 1 945 88 88 ASP H H 8.3710 0.0000 1 946 88 88 ASP HA H 4.6740 0.0000 1 947 88 88 ASP HB2 H 2.7420 0.0000 2 948 88 88 ASP HB3 H 2.7420 0.0000 2 949 88 88 ASP C C 177.1100 0.0000 1 950 88 88 ASP CA C 54.4830 0.0000 1 951 88 88 ASP CB C 41.1880 0.0000 1 952 88 88 ASP N N 121.9540 0.0000 1 953 89 89 SER H H 8.3480 0.0000 1 954 89 89 SER HA H 4.3580 0.0000 1 955 89 89 SER HB2 H 3.9440 0.0000 2 956 89 89 SER HB3 H 3.9820 0.0000 2 957 89 89 SER C C 175.2180 0.0000 1 958 89 89 SER CA C 59.5300 0.0000 1 959 89 89 SER CB C 63.5000 0.0000 1 960 89 89 SER N N 116.0240 0.0000 1 961 90 90 LYS H H 8.2100 0.0000 1 962 90 90 LYS HA H 4.3280 0.0000 1 963 90 90 LYS HB2 H 1.8410 0.0000 2 964 90 90 LYS HB3 H 1.9170 0.0000 2 965 90 90 LYS HG2 H 1.4870 0.0000 2 966 90 90 LYS HG3 H 1.4870 0.0000 2 967 90 90 LYS HD2 H 1.6900 0.0000 2 968 90 90 LYS HD3 H 1.6900 0.0000 2 969 90 90 LYS HE2 H 3.0140 0.0000 1 970 90 90 LYS HE3 H 3.0140 0.0000 1 971 90 90 LYS C C 177.2520 0.0000 1 972 90 90 LYS CA C 56.7820 0.0000 1 973 90 90 LYS CB C 32.4900 0.0000 1 974 90 90 LYS CG C 24.8170 0.0000 1 975 90 90 LYS CD C 29.0710 0.0000 1 976 90 90 LYS CE C 42.2240 0.0000 1 977 90 90 LYS N N 121.4090 0.0000 1 978 136 91 GLY H H 8.2750 0.0000 1 979 136 91 GLY HA2 H 3.9260 0.0000 2 980 136 91 GLY HA3 H 3.9260 0.0000 2 981 136 91 GLY C C 174.3950 0.0000 1 982 136 91 GLY CA C 45.5070 0.0000 1 983 136 91 GLY N N 108.8320 0.0000 1 984 137 92 LYS H H 8.0700 0.0000 1 985 137 92 LYS HA H 4.1710 0.0000 1 986 137 92 LYS HB2 H 1.6130 0.0000 1 987 137 92 LYS HB3 H 1.6130 0.0000 1 988 137 92 LYS HG2 H 1.2430 0.0000 2 989 137 92 LYS HG3 H 1.1850 0.0000 2 990 137 92 LYS HD2 H 1.5870 0.0000 1 991 137 92 LYS HD3 H 1.5870 0.0000 1 992 137 92 LYS HE2 H 2.9330 0.0000 1 993 137 92 LYS HE3 H 2.9330 0.0000 1 994 137 92 LYS C C 176.4210 0.0000 1 995 137 92 LYS CA C 56.6630 0.0000 1 996 137 92 LYS CB C 32.7740 0.0000 1 997 137 92 LYS CG C 24.5830 0.0000 1 998 137 92 LYS CD C 28.8900 0.0000 1 999 137 92 LYS CE C 41.8920 0.0000 1 1000 137 92 LYS N N 120.5290 0.0000 1 1001 138 93 PHE H H 8.1540 0.0000 1 1002 138 93 PHE HA H 4.6600 0.0000 1 1003 138 93 PHE HB2 H 3.2070 0.0000 2 1004 138 93 PHE HB3 H 2.9650 0.0000 2 1005 138 93 PHE HD1 H 7.2490 0.0000 1 1006 138 93 PHE C C 175.6420 0.0000 1 1007 138 93 PHE CA C 57.2020 0.0000 1 1008 138 93 PHE CB C 39.4830 0.0000 1 1009 138 93 PHE CD1 C 131.9260 0.0000 1 1010 138 93 PHE N N 119.2630 0.0000 1 1011 139 94 LYS H H 8.4600 0.0000 1 1012 139 94 LYS HA H 4.3060 0.0000 1 1013 139 94 LYS HB2 H 1.8290 0.0000 2 1014 139 94 LYS HB3 H 1.8290 0.0000 2 1015 139 94 LYS HG2 H 1.4270 0.0000 2 1016 139 94 LYS HG3 H 1.4270 0.0000 2 1017 139 94 LYS HD2 H 1.6870 0.0000 2 1018 139 94 LYS HD3 H 1.6870 0.0000 2 1019 139 94 LYS HE2 H 3.0030 0.0000 1 1020 139 94 LYS HE3 H 3.0030 0.0000 1 1021 139 94 LYS C C 176.3470 0.0000 1 1022 139 94 LYS CA C 56.5800 0.0000 1 1023 139 94 LYS CB C 33.1520 0.0000 1 1024 139 94 LYS CG C 24.8990 0.0000 1 1025 139 94 LYS CD C 29.1130 0.0000 1 1026 139 94 LYS CE C 42.2120 0.0000 1 1027 139 94 LYS N N 122.6560 0.0000 1 1028 140 95 ARG H H 8.2970 0.0000 1 1029 140 95 ARG HA H 4.6040 0.0000 1 1030 140 95 ARG HB2 H 1.8750 0.0000 2 1031 140 95 ARG HB3 H 1.7640 0.0000 2 1032 140 95 ARG HG2 H 1.7010 0.0000 1 1033 140 95 ARG HG3 H 1.7010 0.0000 1 1034 140 95 ARG HD2 H 3.2160 0.0000 2 1035 140 95 ARG HD3 H 3.2160 0.0000 2 1036 140 95 ARG C C 174.6720 0.0000 1 1037 140 95 ARG CA C 54.0040 0.0000 1 1038 140 95 ARG CB C 30.2180 0.0000 1 1039 140 95 ARG CG C 27.0740 0.0000 1 1040 140 95 ARG CD C 43.3520 0.0000 1 1041 140 95 ARG N N 122.6170 0.0000 1 1042 141 96 PRO HA H 4.4420 0.0000 1 1043 141 96 PRO HB2 H 1.9500 0.0000 2 1044 141 96 PRO HB3 H 2.3000 0.0000 2 1045 141 96 PRO HG2 H 2.0230 0.0000 2 1046 141 96 PRO HG3 H 2.0530 0.0000 2 1047 141 96 PRO HD2 H 3.8260 0.0000 2 1048 141 96 PRO HD3 H 3.7140 0.0000 2 1049 141 96 PRO C C 177.2020 0.0000 1 1050 141 96 PRO CA C 63.7550 0.0000 1 1051 141 96 PRO CB C 32.0480 0.0000 1 1052 141 96 PRO CG C 27.5030 0.0000 1 1053 141 96 PRO CD C 50.6900 0.0000 1 1054 142 97 THR H H 8.0720 0.0000 1 1055 142 97 THR HA H 4.2830 0.0000 1 1056 142 97 THR HB H 4.2140 0.0000 1 1057 142 97 THR HG2 H 1.2000 0.0000 1 1058 142 97 THR C C 174.7530 0.0000 1 1059 142 97 THR CA C 62.0440 0.0000 1 1060 142 97 THR CB C 69.6710 0.0000 1 1061 142 97 THR CG2 C 21.8410 0.0000 1 1062 142 97 THR N N 113.3190 0.0000 1 1063 143 98 LEU H H 8.1730 0.0000 1 1064 143 98 LEU HA H 4.3400 0.0000 1 1065 143 98 LEU HB2 H 1.5880 0.0000 2 1066 143 98 LEU HB3 H 1.6330 0.0000 2 1067 143 98 LEU HG H 1.5890 0.0000 1 1068 143 98 LEU HD1 H 0.8710 0.0000 1 1069 143 98 LEU HD2 H 0.8230 0.0000 1 1070 143 98 LEU C C 177.2350 0.0000 1 1071 143 98 LEU CA C 55.3430 0.0000 1 1072 143 98 LEU CB C 42.2240 0.0000 1 1073 143 98 LEU CG C 27.1020 0.0000 1 1074 143 98 LEU CD1 C 25.1800 0.0000 1 1075 143 98 LEU CD2 C 23.6370 0.0000 1 1076 143 98 LEU N N 123.4180 0.0000 1 1077 144 99 ARG H H 8.2500 0.0000 1 1078 144 99 ARG HA H 4.2300 0.0000 1 1079 144 99 ARG CA C 56.0870 0.0000 1 1080 144 99 ARG CB C 30.5500 0.0000 1 1081 144 99 ARG N N 120.9230 0.0000 1 1082 145 100 ARG HA H 4.2500 0.0000 1 1083 145 100 ARG HB2 H 1.8550 0.0000 1 1084 145 100 ARG HB3 H 1.8550 0.0000 1 1085 145 100 ARG HG2 H 1.6400 0.0000 1 1086 145 100 ARG HG3 H 1.6400 0.0000 1 1087 145 100 ARG HD2 H 3.1900 0.0000 1 1088 145 100 ARG HD3 H 3.1900 0.0000 1 1089 145 100 ARG C C 176.4060 0.0000 1 1090 145 100 ARG CA C 56.6000 0.0000 1 1091 145 100 ARG CB C 30.7430 0.0000 1 1092 145 100 ARG CG C 27.2350 0.0000 1 1093 145 100 ARG CD C 43.3920 0.0000 1 1094 146 101 VAL H H 7.9380 0.0000 1 1095 146 101 VAL HA H 4.0840 0.0000 1 1096 146 101 VAL HB H 2.0630 0.0000 1 1097 146 101 VAL HG1 H 0.8640 0.0000 1 1098 146 101 VAL HG2 H 0.9000 0.0000 1 1099 146 101 VAL C C 175.5250 0.0000 1 1100 146 101 VAL CA C 62.1810 0.0000 1 1101 146 101 VAL CB C 32.3630 0.0000 1 1102 146 101 VAL CG1 C 21.5350 0.0000 1 1103 146 101 VAL CG2 C 20.9680 0.0000 1 1104 146 101 VAL N N 119.8130 0.0000 1 1105 147 102 ARG H H 8.3500 0.0000 1 1106 147 102 ARG HA H 4.3860 0.0000 1 1107 147 102 ARG HB2 H 1.8370 0.0000 2 1108 147 102 ARG HB3 H 1.7350 0.0000 2 1109 147 102 ARG HG2 H 1.5700 0.0000 1 1110 147 102 ARG HG3 H 1.5700 0.0000 1 1111 147 102 ARG HD2 H 3.1600 0.0000 1 1112 147 102 ARG HD3 H 3.1880 0.0000 1 1113 147 102 ARG CA C 55.7400 0.0000 1 1114 147 102 ARG CB C 31.0500 0.0000 1 1115 147 102 ARG CG C 27.1400 0.0000 1 1116 147 102 ARG CD C 43.2600 0.0000 1 1117 147 102 ARG N N 124.4280 0.0000 1 1118 148 103 ILE HA H 4.2600 0.0000 1 1119 148 103 ILE HB H 1.7530 0.0000 1 1120 148 103 ILE HG12 H 1.4810 0.0000 2 1121 148 103 ILE HG13 H 1.1240 0.0000 2 1122 148 103 ILE HG2 H 0.8700 0.0000 1 1123 148 103 ILE HD1 H 0.8200 0.0000 1 1124 148 103 ILE CA C 60.1960 0.0000 1 1125 148 103 ILE CB C 39.9250 0.0000 1 1126 148 103 ILE CG1 C 27.8110 0.0000 1 1127 148 103 ILE CG2 C 17.4570 0.0000 1 1128 148 103 ILE CD1 C 13.6270 0.0000 1 1129 149 104 SER HA H 4.6700 0.0000 1 1130 149 104 SER HB2 H 4.1600 0.0000 2 1131 149 104 SER HB3 H 3.9670 0.0000 2 1132 149 104 SER C C 175.0120 0.0000 1 1133 149 104 SER CA C 56.8800 0.0000 1 1134 149 104 SER CB C 64.3290 0.0000 1 1135 150 105 ALA H H 8.8330 0.0000 1 1136 150 105 ALA HA H 3.9980 0.0000 1 1137 150 105 ALA HB H 1.4720 0.0000 1 1138 150 105 ALA C C 179.1960 0.0000 1 1139 150 105 ALA CA C 55.6970 0.0000 1 1140 150 105 ALA CB C 18.5370 0.0000 1 1141 150 105 ALA N N 127.2420 0.0000 1 1142 151 106 ASP H H 8.4780 0.0000 1 1143 151 106 ASP HA H 4.3450 0.0000 1 1144 151 106 ASP HB2 H 2.6370 0.0000 1 1145 151 106 ASP HB3 H 2.6370 0.0000 1 1146 151 106 ASP C C 178.3280 0.0000 1 1147 151 106 ASP CA C 57.2830 0.0000 1 1148 151 106 ASP CB C 40.7470 0.0000 1 1149 151 106 ASP N N 115.9960 0.0000 1 1150 152 107 ALA H H 7.8420 0.0000 1 1151 152 107 ALA HA H 4.1310 0.0000 1 1152 152 107 ALA HB H 1.5330 0.0000 1 1153 152 107 ALA C C 181.0000 0.0000 1 1154 152 107 ALA CA C 54.7700 0.0000 1 1155 152 107 ALA CB C 18.3910 0.0000 1 1156 152 107 ALA N N 122.7400 0.0000 1 1157 153 108 MET H H 8.2200 0.0000 1 1158 153 108 MET HA H 3.9890 0.0000 1 1159 153 108 MET HB2 H 2.2140 0.0000 1 1160 153 108 MET HB3 H 2.2140 0.0000 1 1161 153 108 MET HG2 H 2.4320 0.0000 1 1162 153 108 MET HG3 H 2.4320 0.0000 1 1163 153 108 MET HE H 2.0520 0.0000 1 1164 153 108 MET C C 177.4800 0.0000 1 1165 153 108 MET CA C 59.4740 0.0000 1 1166 153 108 MET CB C 32.7360 0.0000 1 1167 153 108 MET CG C 31.8980 0.0000 1 1168 153 108 MET CE C 17.6320 0.0000 1 1169 153 108 MET N N 119.0240 0.0000 1 1170 154 109 MET H H 8.4320 0.0000 1 1171 154 109 MET HA H 4.3670 0.0000 1 1172 154 109 MET HB2 H 2.3150 0.0000 2 1173 154 109 MET HB3 H 2.0310 0.0000 2 1174 154 109 MET HG2 H 2.7600 0.0000 1 1175 154 109 MET HG3 H 2.7600 0.0000 1 1176 154 109 MET HE H 1.9810 0.0000 1 1177 154 109 MET C C 178.9400 0.0000 1 1178 154 109 MET CA C 57.6920 0.0000 1 1179 154 109 MET CB C 31.4500 0.0000 1 1180 154 109 MET CG C 32.8120 0.0000 1 1181 154 109 MET CE C 17.6570 0.0000 1 1182 154 109 MET N N 117.8980 0.0000 1 1183 155 110 GLN H H 8.1550 0.0000 1 1184 155 110 GLN HA H 4.0050 0.0000 1 1185 155 110 GLN HB2 H 2.1210 0.0000 1 1186 155 110 GLN HB3 H 2.1210 0.0000 1 1187 155 110 GLN HG2 H 2.4750 0.0000 2 1188 155 110 GLN HG3 H 2.3940 0.0000 2 1189 155 110 GLN C C 178.9620 0.0000 1 1190 155 110 GLN CA C 58.7630 0.0000 1 1191 155 110 GLN CB C 28.3160 0.0000 1 1192 155 110 GLN CG C 33.8930 0.0000 1 1193 155 110 GLN N N 118.1510 0.0000 1 1194 156 111 ALA H H 7.8890 0.0000 1 1195 156 111 ALA HA H 4.1560 0.0000 1 1196 156 111 ALA HB H 1.4910 0.0000 1 1197 156 111 ALA C C 179.7110 0.0000 1 1198 156 111 ALA CA C 54.7250 0.0000 1 1199 156 111 ALA CB C 18.4910 0.0000 1 1200 156 111 ALA N N 121.3820 0.0000 1 1201 157 112 LEU H H 8.0750 0.0000 1 1202 157 112 LEU HA H 4.1760 0.0000 1 1203 157 112 LEU HB2 H 1.9100 0.0000 2 1204 157 112 LEU HB3 H 1.5320 0.0000 2 1205 157 112 LEU HG H 1.8400 0.0000 1 1206 157 112 LEU HD1 H 0.9040 0.0000 1 1207 157 112 LEU HD2 H 0.6900 0.0000 1 1208 157 112 LEU C C 178.2800 0.0000 1 1209 157 112 LEU CA C 57.1210 0.0000 1 1210 157 112 LEU CB C 42.7050 0.0000 1 1211 157 112 LEU CG C 27.1870 0.0000 1 1212 157 112 LEU CD1 C 26.1380 0.0000 1 1213 157 112 LEU CD2 C 22.8530 0.0000 1 1214 157 112 LEU N N 116.6000 0.0000 1 1215 158 113 LEU H H 8.2780 0.0000 1 1216 158 113 LEU HA H 4.3340 0.0000 1 1217 158 113 LEU HB2 H 1.8820 0.0000 2 1218 158 113 LEU HB3 H 1.5170 0.0000 2 1219 158 113 LEU HG H 1.7510 0.0000 1 1220 158 113 LEU HD1 H 0.9650 0.0000 1 1221 158 113 LEU HD2 H 0.8420 0.0000 1 1222 158 113 LEU C C 179.3050 0.0000 1 1223 158 113 LEU CA C 55.6390 0.0000 1 1224 158 113 LEU CB C 42.4900 0.0000 1 1225 158 113 LEU CG C 27.4080 0.0000 1 1226 158 113 LEU CD1 C 25.8960 0.0000 1 1227 158 113 LEU CD2 C 22.6850 0.0000 1 1228 158 113 LEU N N 116.0350 0.0000 1 1229 159 114 GLY H H 7.8960 0.0000 1 1230 159 114 GLY HA2 H 3.9570 0.0000 2 1231 159 114 GLY HA3 H 3.9930 0.0000 2 1232 159 114 GLY C C 174.8740 0.0000 1 1233 159 114 GLY CA C 46.0140 0.0000 1 1234 159 114 GLY N N 108.4950 0.0000 1 1235 160 115 ALA H H 8.1140 0.0000 1 1236 160 115 ALA HA H 4.2390 0.0000 1 1237 160 115 ALA HB H 1.4240 0.0000 1 1238 160 115 ALA C C 178.4340 0.0000 1 1239 160 115 ALA CA C 53.2110 0.0000 1 1240 160 115 ALA CB C 18.7050 0.0000 1 1241 160 115 ALA N N 123.8060 0.0000 1 1242 161 116 ARG H H 7.9790 0.0000 1 1243 161 116 ARG HA H 4.2770 0.0000 1 1244 161 116 ARG HB2 H 1.9000 0.0000 2 1245 161 116 ARG HB3 H 1.8000 0.0000 2 1246 161 116 ARG HG2 H 1.6700 0.0000 1 1247 161 116 ARG HG3 H 1.6700 0.0000 1 1248 161 116 ARG HD2 H 3.1700 0.0000 1 1249 161 116 ARG HD3 H 3.1700 0.0000 1 1250 161 116 ARG C C 176.6560 0.0000 1 1251 161 116 ARG CA C 56.5910 0.0000 1 1252 161 116 ARG CB C 30.5500 0.0000 1 1253 161 116 ARG CG C 27.0400 0.0000 1 1254 161 116 ARG CD C 43.2240 0.0000 1 1255 161 116 ARG N N 118.2000 0.0000 1 1256 162 117 ALA H H 8.0370 0.0000 1 1257 162 117 ALA HA H 4.2600 0.0000 1 1258 162 117 ALA HB H 1.3840 0.0000 1 1259 162 117 ALA C C 177.8400 0.0000 1 1260 162 117 ALA CA C 52.6600 0.0000 1 1261 162 117 ALA CB C 18.9560 0.0000 1 1262 162 117 ALA N N 123.4660 0.0000 1 1263 163 118 LYS H H 8.2240 0.0000 1 1264 163 118 LYS HA H 4.2430 0.0000 1 1265 163 118 LYS HB2 H 1.8100 0.0000 2 1266 163 118 LYS HB3 H 1.7440 0.0000 2 1267 163 118 LYS HG2 H 1.4700 0.0000 1 1268 163 118 LYS HG3 H 1.4700 0.0000 1 1269 163 118 LYS HD2 H 1.6750 0.0000 2 1270 163 118 LYS HD3 H 1.6750 0.0000 2 1271 163 118 LYS HE2 H 2.9970 0.0000 1 1272 163 118 LYS HE3 H 2.9970 0.0000 1 1273 163 118 LYS C C 177.3210 0.0000 1 1274 163 118 LYS CA C 56.5730 0.0000 1 1275 163 118 LYS CB C 32.9340 0.0000 1 1276 163 118 LYS CG C 24.9080 0.0000 1 1277 163 118 LYS CD C 29.0440 0.0000 1 1278 163 118 LYS CE C 42.2130 0.0000 1 1279 163 118 LYS N N 119.9150 0.0000 1 1280 164 119 GLY H H 8.3300 0.0000 1 1281 164 119 GLY HA2 H 3.9000 0.0000 1 1282 164 119 GLY HA3 H 3.9000 0.0000 1 1283 164 119 GLY CA C 45.2800 0.0000 1 1284 164 119 GLY N N 108.9020 0.0000 1 stop_ save_