data_19713 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Domain-Swapped GLPG ; _BMRB_accession_number 19713 _BMRB_flat_file_name bmr19713.str _Entry_type original _Submission_date 2013-12-31 _Accession_date 2013-12-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution Structure of Domain-Swapped N-terminal Cytosolic Domain of Rhomboid Intramembrane Protease from Escherichia Coli' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Kwok Jason K.C. . 3 Sherrat Allison R. . 4 Goto Natalie K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 343 "13C chemical shifts" 193 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17720 'Monomer (Solution Structure)' stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Micelle-Catalyzed Domain Swapping in the GlpG Rhomboid Protease Cytoplasmic Domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25162988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ghasriani Houman . . 2 Kwok Jason K.C. . 3 Sherrat Allison R. . 4 Foo Alexander C.Y. . 5 Qureshi Tabussom . . 6 Goto Natalie K. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 53 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5907 _Page_last 5915 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Domain-Swapped GLPG' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Domain_Swapped_GLPG_1 $Domain_Swapped_GLPG Domain_Swapped_GLPG_2 $Domain_Swapped_GLPG 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_Domain_Swapped_GLPG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Domain_Swapped_GLPG _Molecular_mass 7156.092 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; MLMITSFANPRVAQAFVDYM ATQGVILTIQQHNQSDVWLA DESQAERVRAELARFLENPA DLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LEU 3 3 MET 4 4 ILE 5 5 THR 6 6 SER 7 7 PHE 8 8 ALA 9 9 ASN 10 10 PRO 11 11 ARG 12 12 VAL 13 13 ALA 14 14 GLN 15 15 ALA 16 16 PHE 17 17 VAL 18 18 ASP 19 19 TYR 20 20 MET 21 21 ALA 22 22 THR 23 23 GLN 24 24 GLY 25 25 VAL 26 26 ILE 27 27 LEU 28 28 THR 29 29 ILE 30 30 GLN 31 31 GLN 32 32 HIS 33 33 ASN 34 34 GLN 35 35 SER 36 36 ASP 37 37 VAL 38 38 TRP 39 39 LEU 40 40 ALA 41 41 ASP 42 42 GLU 43 43 SER 44 44 GLN 45 45 ALA 46 46 GLU 47 47 ARG 48 48 VAL 49 49 ARG 50 50 ALA 51 51 GLU 52 52 LEU 53 53 ALA 54 54 ARG 55 55 PHE 56 56 LEU 57 57 GLU 58 58 ASN 59 59 PRO 60 60 ALA 61 61 ASP 62 62 LEU 63 63 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17720 NGlpG 100.00 63 98.41 100.00 2.00e-36 PDB 2LEP "Solution Structure Of N-Terminal Cytosolic Domain Of Rhomboid Intramembrane Protease From Escherichia Coli" 100.00 69 98.41 100.00 1.16e-36 PDB 2MJA "Solution Structure Of Domain-swapped Glpg" 100.00 69 100.00 100.00 2.80e-37 DBJ BAB37690 "protein of glp regulon [Escherichia coli O157:H7 str. Sakai]" 96.83 276 100.00 100.00 8.30e-34 DBJ BAE77868 "predicted intramembrane serine protease [Escherichia coli str. K12 substr. W3110]" 96.83 276 100.00 100.00 7.79e-34 DBJ BAG79214 "conserved hypothetical protein [Escherichia coli SE11]" 96.83 276 100.00 100.00 7.70e-34 DBJ BAI27681 "predicted intramembrane serine protease GlpG [Escherichia coli O26:H11 str. 11368]" 96.83 276 100.00 100.00 7.70e-34 DBJ BAI32850 "predicted intramembrane serine protease GlpG [Escherichia coli O103:H2 str. 12009]" 96.83 276 100.00 100.00 7.70e-34 EMBL CAP77869 "Protein glpG [Escherichia coli LF82]" 96.83 276 100.00 100.00 7.79e-34 EMBL CAQ33744 "intramembrane serine protease GlpG [Escherichia coli BL21(DE3)]" 96.83 276 100.00 100.00 7.79e-34 EMBL CAR00366 "putative intramembrane serine protease [Escherichia coli IAI1]" 96.83 276 100.00 100.00 7.70e-34 EMBL CAR05025 "putative intramembrane serine protease [Escherichia coli S88]" 96.83 276 100.00 100.00 7.79e-34 EMBL CAR10074 "putative intramembrane serine protease [Escherichia coli ED1a]" 96.83 276 98.36 98.36 6.12e-33 GB AAG58528 "protein of glp regulon [Escherichia coli O157:H7 str. EDL933]" 96.83 276 100.00 100.00 8.30e-34 GB AAN44906 "protein of glp regulon [Shigella flexneri 2a str. 301]" 93.65 274 100.00 100.00 1.78e-32 GB AAN82639 "Protein glpG [Escherichia coli CFT073]" 96.83 276 100.00 100.00 7.79e-34 GB AAP19275 "protein of glp regulon [Shigella flexneri 2a str. 2457T]" 93.65 274 100.00 100.00 1.78e-32 GB AAT48182 "rhomboid intramembrane serine protease [Escherichia coli str. K-12 substr. MG1655]" 96.83 276 100.00 100.00 7.79e-34 REF NP_312294 "intramembrane serine protease GlpG [Escherichia coli O157:H7 str. Sakai]" 96.83 276 100.00 100.00 8.30e-34 REF NP_709199 "intramembrane serine protease GlpG [Shigella flexneri 2a str. 301]" 93.65 274 100.00 100.00 1.78e-32 REF WP_000541600 "intramembrane serine protease GlpG, partial [Shigella flexneri]" 57.14 251 100.00 100.00 2.72e-15 REF WP_000928708 "intramembrane serine protease GlpG [Escherichia coli]" 96.83 276 98.36 98.36 6.80e-33 REF WP_000928709 "intramembrane serine protease GlpG [Escherichia coli]" 96.83 276 98.36 98.36 6.59e-33 SP A1AGU7 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 7.79e-34 SP A7ZSV4 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 7.70e-34 SP A8A5N2 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 7.79e-34 SP A8AQX4 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 98.36 100.00 3.21e-33 SP B1IP42 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 7.79e-34 stop_ 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 $Domain_Swapped_GLPG 'E. coli' 562 Bacteria . Escherichia coli 'GLPG1, ECS4267;' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Domain_Swapped_GLPG 'recombinant technology' . Escherichia coli BL21 DE3 'PET 30A +' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM NaH2PO4, 150mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Domain_Swapped_GLPG 1 mM '[U-100% 13C; U-100% 15N]' NaH2PO4 25 mM 'natural abundance' NaCl 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Ottawa, Ontario.' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'Montreal, Quebec.' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.3 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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 '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '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 Domain_Swapped_GLPG_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 HB2 H 2.291 0.020 2 2 1 1 MET HG3 H 2.615 0.020 2 3 1 1 MET HE H 1.807 0.020 1 4 1 1 MET CB C 34.316 0.400 1 5 1 1 MET CG C 30.877 0.400 1 6 1 1 MET CE C 16.696 0.400 1 7 2 2 LEU H H 8.977 0.020 1 8 2 2 LEU HA H 4.840 0.020 1 9 2 2 LEU HB2 H 1.601 0.020 2 10 2 2 LEU HB3 H 1.555 0.020 2 11 2 2 LEU HG H 1.465 0.020 1 12 2 2 LEU HD1 H 0.885 0.020 2 13 2 2 LEU HD2 H 0.894 0.020 2 14 2 2 LEU CA C 53.699 0.400 1 15 2 2 LEU CB C 46.543 0.400 1 16 2 2 LEU CG C 26.801 0.400 1 17 2 2 LEU CD1 C 25.010 0.400 1 18 2 2 LEU CD2 C 25.489 0.400 1 19 2 2 LEU N N 123.873 0.400 1 20 3 3 MET H H 8.669 0.020 1 21 3 3 MET HA H 3.402 0.020 1 22 3 3 MET HB2 H 1.385 0.020 2 23 3 3 MET HB3 H -0.168 0.020 2 24 3 3 MET HG2 H 1.259 0.020 2 25 3 3 MET HG3 H 1.161 0.020 2 26 3 3 MET HE H 1.653 0.020 1 27 3 3 MET CA C 55.648 0.400 1 28 3 3 MET CB C 31.068 0.400 1 29 3 3 MET CG C 32.294 0.400 1 30 3 3 MET CE C 17.109 0.400 1 31 3 3 MET N N 128.873 0.400 1 32 4 4 ILE H H 8.843 0.020 1 33 4 4 ILE HA H 3.923 0.020 1 34 4 4 ILE HB H 1.749 0.020 1 35 4 4 ILE HG12 H 1.569 0.020 2 36 4 4 ILE HG13 H 1.242 0.020 2 37 4 4 ILE HG2 H 0.788 0.020 1 38 4 4 ILE HD1 H 0.705 0.020 1 39 4 4 ILE CA C 59.664 0.400 1 40 4 4 ILE CB C 37.874 0.400 1 41 4 4 ILE CG1 C 27.041 0.400 1 42 4 4 ILE CG2 C 16.973 0.400 1 43 4 4 ILE CD1 C 9.236 0.400 1 44 4 4 ILE N N 127.600 0.400 1 45 5 5 THR H H 7.255 0.020 1 46 5 5 THR HA H 4.232 0.020 1 47 5 5 THR HB H 3.982 0.020 1 48 5 5 THR HG2 H 0.426 0.020 1 49 5 5 THR CA C 60.044 0.400 1 50 5 5 THR CB C 66.290 0.400 1 51 5 5 THR CG2 C 18.514 0.400 1 52 5 5 THR N N 109.859 0.400 1 53 6 6 SER H H 7.717 0.020 1 54 6 6 SER HA H 5.353 0.020 1 55 6 6 SER HB2 H 3.492 0.020 2 56 6 6 SER CA C 56.774 0.400 1 57 6 6 SER CB C 64.813 0.400 1 58 6 6 SER N N 116.037 0.400 1 59 7 7 PHE H H 8.928 0.020 1 60 7 7 PHE HA H 4.911 0.020 1 61 7 7 PHE HB2 H 3.336 0.020 2 62 7 7 PHE HB3 H 2.679 0.020 2 63 7 7 PHE HD1 H 7.279 0.020 1 64 7 7 PHE HD2 H 7.279 0.020 1 65 7 7 PHE HE1 H 7.309 0.020 1 66 7 7 PHE HE2 H 7.309 0.020 1 67 7 7 PHE HZ H 7.044 0.020 1 68 7 7 PHE CA C 56.763 0.400 1 69 7 7 PHE CB C 43.423 0.400 1 70 7 7 PHE N N 121.810 0.400 1 71 8 8 ALA HA H 4.595 0.020 1 72 8 8 ALA HB H 1.526 0.020 1 73 8 8 ALA CA C 53.578 0.400 1 74 8 8 ALA CB C 19.050 0.400 1 75 9 9 ASN H H 8.133 0.020 1 76 9 9 ASN HA H 5.250 0.020 1 77 9 9 ASN HB2 H 3.110 0.020 2 78 9 9 ASN HB3 H 2.855 0.020 2 79 9 9 ASN HD21 H 7.960 0.020 2 80 9 9 ASN HD22 H 7.207 0.020 2 81 9 9 ASN CA C 49.672 0.400 1 82 9 9 ASN CB C 39.758 0.400 1 83 9 9 ASN N N 116.543 0.400 1 84 9 9 ASN ND2 N 114.261 0.400 1 85 10 10 PRO HA H 4.338 0.020 1 86 10 10 PRO HB2 H 2.028 0.020 2 87 10 10 PRO HB3 H 2.331 0.020 2 88 10 10 PRO HG2 H 2.115 0.020 2 89 10 10 PRO HG3 H 2.061 0.020 2 90 10 10 PRO HD2 H 4.010 0.020 2 91 10 10 PRO HD3 H 4.126 0.020 2 92 10 10 PRO CA C 64.578 0.400 1 93 10 10 PRO CB C 32.355 0.400 1 94 10 10 PRO CG C 26.983 0.400 1 95 10 10 PRO CD C 51.363 0.400 1 96 11 11 ARG H H 8.091 0.020 1 97 11 11 ARG HA H 4.154 0.020 1 98 11 11 ARG HB2 H 1.952 0.020 2 99 11 11 ARG HG2 H 1.757 0.020 2 100 11 11 ARG HG3 H 1.676 0.020 2 101 11 11 ARG HD2 H 3.244 0.020 2 102 11 11 ARG CA C 58.851 0.400 1 103 11 11 ARG CB C 29.603 0.400 1 104 11 11 ARG CG C 27.331 0.400 1 105 11 11 ARG CD C 42.864 0.400 1 106 11 11 ARG N N 118.730 0.400 1 107 12 12 VAL H H 7.235 0.020 1 108 12 12 VAL HA H 3.635 0.020 1 109 12 12 VAL HB H 2.025 0.020 1 110 12 12 VAL HG1 H 0.793 0.020 2 111 12 12 VAL HG2 H 0.966 0.020 2 112 12 12 VAL CA C 65.532 0.400 1 113 12 12 VAL CB C 31.762 0.400 1 114 12 12 VAL CG1 C 21.704 0.400 1 115 12 12 VAL CG2 C 22.300 0.400 1 116 12 12 VAL N N 122.396 0.400 1 117 13 13 ALA H H 6.857 0.020 1 118 13 13 ALA HA H 3.124 0.020 1 119 13 13 ALA HB H 1.349 0.020 1 120 13 13 ALA CA C 54.715 0.400 1 121 13 13 ALA CB C 18.757 0.400 1 122 13 13 ALA N N 119.674 0.400 1 123 14 14 GLN H H 7.800 0.020 1 124 14 14 GLN HA H 3.683 0.020 1 125 14 14 GLN HB3 H 2.142 0.020 2 126 14 14 GLN HG2 H 2.357 0.020 2 127 14 14 GLN HE21 H 7.883 0.020 2 128 14 14 GLN HE22 H 6.850 0.020 2 129 14 14 GLN CA C 57.788 0.400 1 130 14 14 GLN CB C 28.407 0.400 1 131 14 14 GLN CG C 33.314 0.400 1 132 14 14 GLN N N 115.202 0.400 1 133 14 14 GLN NE2 N 115.580 0.400 1 134 15 15 ALA H H 7.882 0.020 1 135 15 15 ALA HA H 4.297 0.020 1 136 15 15 ALA HB H 1.718 0.020 1 137 15 15 ALA CA C 54.990 0.400 1 138 15 15 ALA CB C 17.736 0.400 1 139 15 15 ALA N N 121.416 0.400 1 140 16 16 PHE H H 8.150 0.020 1 141 16 16 PHE HA H 3.612 0.020 1 142 16 16 PHE HB2 H 2.585 0.020 2 143 16 16 PHE HB3 H 2.338 0.020 2 144 16 16 PHE HD1 H 6.415 0.020 1 145 16 16 PHE HD2 H 6.415 0.020 1 146 16 16 PHE HE1 H 6.520 0.020 1 147 16 16 PHE HE2 H 6.520 0.020 1 148 16 16 PHE HZ H 6.958 0.020 1 149 16 16 PHE CA C 61.141 0.400 1 150 16 16 PHE CB C 38.658 0.400 1 151 16 16 PHE N N 120.765 0.400 1 152 17 17 VAL H H 8.193 0.020 1 153 17 17 VAL HA H 3.211 0.020 1 154 17 17 VAL HB H 2.224 0.020 1 155 17 17 VAL HG1 H 1.017 0.020 2 156 17 17 VAL HG2 H 0.980 0.020 2 157 17 17 VAL CA C 67.635 0.400 1 158 17 17 VAL CB C 31.503 0.400 1 159 17 17 VAL CG1 C 23.528 0.400 1 160 17 17 VAL CG2 C 21.121 0.400 1 161 17 17 VAL N N 120.622 0.400 1 162 18 18 ASP H H 9.093 0.020 1 163 18 18 ASP HA H 4.393 0.020 1 164 18 18 ASP HB2 H 2.803 0.020 2 165 18 18 ASP HB3 H 2.692 0.020 2 166 18 18 ASP CA C 57.549 0.400 1 167 18 18 ASP CB C 39.822 0.400 1 168 18 18 ASP N N 123.142 0.400 1 169 19 19 TYR H H 8.142 0.020 1 170 19 19 TYR HA H 4.389 0.020 1 171 19 19 TYR HB2 H 3.376 0.020 2 172 19 19 TYR HB3 H 2.933 0.020 2 173 19 19 TYR HD1 H 6.961 0.020 1 174 19 19 TYR HD2 H 6.961 0.020 1 175 19 19 TYR HE1 H 6.937 0.020 1 176 19 19 TYR HE2 H 6.937 0.020 1 177 19 19 TYR CA C 60.794 0.400 1 178 19 19 TYR CB C 37.987 0.400 1 179 19 19 TYR N N 122.100 0.400 1 180 20 20 MET H H 8.421 0.020 1 181 20 20 MET HA H 3.987 0.020 1 182 20 20 MET HB2 H 1.681 0.020 2 183 20 20 MET HG2 H 1.828 0.020 2 184 20 20 MET HG3 H 1.538 0.020 2 185 20 20 MET HE H 1.765 0.020 1 186 20 20 MET CA C 56.147 0.400 1 187 20 20 MET CB C 28.818 0.400 1 188 20 20 MET CG C 31.756 0.400 1 189 20 20 MET CE C 15.559 0.400 1 190 20 20 MET N N 119.265 0.400 1 191 21 21 ALA H H 8.107 0.020 1 192 21 21 ALA HA H 4.095 0.020 1 193 21 21 ALA HB H 1.589 0.020 1 194 21 21 ALA CA C 55.540 0.400 1 195 21 21 ALA CB C 17.316 0.400 1 196 21 21 ALA N N 124.076 0.400 1 197 22 22 THR H H 7.590 0.020 1 198 22 22 THR HA H 4.236 0.020 1 199 22 22 THR HB H 4.317 0.020 1 200 22 22 THR HG2 H 1.438 0.020 1 201 22 22 THR CA C 64.631 0.400 1 202 22 22 THR CB C 69.311 0.400 1 203 22 22 THR CG2 C 21.487 0.400 1 204 22 22 THR N N 111.538 0.400 1 205 23 23 GLN H H 7.219 0.020 1 206 23 23 GLN HA H 4.361 0.020 1 207 23 23 GLN HB2 H 2.306 0.020 2 208 23 23 GLN HB3 H 1.796 0.020 2 209 23 23 GLN HG3 H 1.873 0.020 2 210 23 23 GLN HE21 H 6.482 0.020 2 211 23 23 GLN HE22 H 6.825 0.020 2 212 23 23 GLN CA C 53.733 0.400 1 213 23 23 GLN CB C 28.847 0.400 1 214 23 23 GLN CG C 33.217 0.400 1 215 23 23 GLN N N 118.055 0.400 1 216 23 23 GLN NE2 N 113.013 0.400 1 217 24 24 GLY H H 7.641 0.020 1 218 24 24 GLY HA2 H 4.139 0.020 2 219 24 24 GLY HA3 H 3.693 0.020 2 220 24 24 GLY CA C 45.484 0.400 1 221 24 24 GLY N N 106.367 0.400 1 222 25 25 VAL H H 7.664 0.020 1 223 25 25 VAL HA H 4.262 0.020 1 224 25 25 VAL HB H 1.561 0.020 1 225 25 25 VAL HG1 H 0.654 0.020 2 226 25 25 VAL HG2 H 0.673 0.020 2 227 25 25 VAL CA C 60.880 0.400 1 228 25 25 VAL CB C 33.830 0.400 1 229 25 25 VAL CG1 C 20.301 0.400 1 230 25 25 VAL CG2 C 20.928 0.400 1 231 25 25 VAL N N 120.869 0.400 1 232 26 26 ILE H H 9.003 0.020 1 233 26 26 ILE HA H 3.923 0.020 1 234 26 26 ILE HB H 1.932 0.020 1 235 26 26 ILE HG12 H 1.458 0.020 2 236 26 26 ILE HG13 H 1.318 0.020 2 237 26 26 ILE HG2 H 0.840 0.020 1 238 26 26 ILE HD1 H 0.761 0.020 1 239 26 26 ILE CA C 59.995 0.400 1 240 26 26 ILE CB C 36.936 0.400 1 241 26 26 ILE CG1 C 26.859 0.400 1 242 26 26 ILE CG2 C 17.209 0.400 1 243 26 26 ILE CD1 C 10.703 0.400 1 244 26 26 ILE N N 128.372 0.400 1 245 27 27 LEU H H 8.291 0.020 1 246 27 27 LEU HA H 5.214 0.020 1 247 27 27 LEU HB2 H 1.552 0.020 2 248 27 27 LEU HB3 H 1.762 0.020 2 249 27 27 LEU HG H 1.569 0.020 1 250 27 27 LEU HD1 H 0.663 0.020 2 251 27 27 LEU HD2 H 0.924 0.020 2 252 27 27 LEU CA C 53.023 0.400 1 253 27 27 LEU CB C 44.804 0.400 1 254 27 27 LEU CG C 27.162 0.400 1 255 27 27 LEU CD1 C 28.098 0.400 1 256 27 27 LEU CD2 C 25.980 0.400 1 257 27 27 LEU N N 130.068 0.400 1 258 28 28 THR H H 8.948 0.020 1 259 28 28 THR HA H 4.763 0.020 1 260 28 28 THR HB H 4.138 0.020 1 261 28 28 THR HG2 H 1.152 0.020 1 262 28 28 THR CA C 60.132 0.400 1 263 28 28 THR CB C 71.760 0.400 1 264 28 28 THR CG2 C 21.803 0.400 1 265 28 28 THR N N 111.171 0.400 1 266 29 29 ILE H H 8.713 0.020 1 267 29 29 ILE HA H 5.310 0.020 1 268 29 29 ILE HB H 1.730 0.020 1 269 29 29 ILE HG12 H 0.804 0.020 2 270 29 29 ILE HG13 H 1.675 0.020 2 271 29 29 ILE HG2 H 0.921 0.020 1 272 29 29 ILE HD1 H 0.808 0.020 1 273 29 29 ILE CA C 59.908 0.400 1 274 29 29 ILE CB C 40.768 0.400 1 275 29 29 ILE CG1 C 29.315 0.400 1 276 29 29 ILE CG2 C 18.199 0.400 1 277 29 29 ILE CD1 C 13.365 0.400 1 278 29 29 ILE N N 121.390 0.400 1 279 30 30 GLN H H 9.518 0.020 1 280 30 30 GLN HA H 4.772 0.020 1 281 30 30 GLN HB2 H 2.325 0.020 2 282 30 30 GLN HB3 H 2.095 0.020 2 283 30 30 GLN HG3 H 2.237 0.020 2 284 30 30 GLN HE21 H 6.966 0.020 2 285 30 30 GLN HE22 H 6.403 0.020 2 286 30 30 GLN CA C 54.629 0.400 1 287 30 30 GLN CB C 31.309 0.400 1 288 30 30 GLN CG C 33.594 0.400 1 289 30 30 GLN N N 127.776 0.400 1 290 30 30 GLN NE2 N 110.440 0.400 1 291 31 31 GLN H H 9.029 0.020 1 292 31 31 GLN HA H 5.263 0.020 1 293 31 31 GLN HB2 H 1.992 0.020 2 294 31 31 GLN HB3 H 2.103 0.020 2 295 31 31 GLN HG2 H 2.422 0.020 2 296 31 31 GLN HG3 H 2.351 0.020 2 297 31 31 GLN HE21 H 7.577 0.020 2 298 31 31 GLN HE22 H 6.918 0.020 2 299 31 31 GLN CA C 55.010 0.400 1 300 31 31 GLN CB C 30.396 0.400 1 301 31 31 GLN CG C 34.000 0.400 1 302 31 31 GLN N N 125.893 0.400 1 303 31 31 GLN NE2 N 111.959 0.400 1 304 32 32 HIS H H 8.912 0.020 1 305 32 32 HIS HA H 4.966 0.020 1 306 32 32 HIS HB2 H 3.260 0.020 2 307 32 32 HIS HB3 H 3.374 0.020 2 308 32 32 HIS HD2 H 7.126 0.020 1 309 32 32 HIS HE1 H 8.681 0.020 1 310 32 32 HIS CA C 54.514 0.400 1 311 32 32 HIS CB C 30.661 0.400 1 312 32 32 HIS N N 121.451 0.400 1 313 33 33 ASN H H 8.940 0.020 1 314 33 33 ASN HA H 5.200 0.020 1 315 33 33 ASN HB2 H 2.748 0.020 2 316 33 33 ASN HD21 H 7.436 0.020 2 317 33 33 ASN HD22 H 6.940 0.020 2 318 33 33 ASN CA C 53.106 0.400 1 319 33 33 ASN CB C 40.448 0.400 1 320 33 33 ASN N N 121.954 0.400 1 321 33 33 ASN ND2 N 112.268 0.400 1 322 34 34 GLN H H 8.648 0.020 1 323 34 34 GLN HA H 4.619 0.020 1 324 34 34 GLN HB2 H 1.687 0.020 2 325 34 34 GLN HG2 H 2.163 0.020 2 326 34 34 GLN HE21 H 8.257 0.020 2 327 34 34 GLN HE22 H 6.621 0.020 2 328 34 34 GLN CA C 55.582 0.400 1 329 34 34 GLN CB C 32.175 0.400 1 330 34 34 GLN CG C 33.385 0.400 1 331 34 34 GLN N N 123.175 0.400 1 332 34 34 GLN NE2 N 111.783 0.400 1 333 35 35 SER H H 8.744 0.020 1 334 35 35 SER HA H 4.784 0.020 1 335 35 35 SER HB2 H 3.870 0.020 2 336 35 35 SER HB3 H 3.629 0.020 2 337 35 35 SER CA C 57.693 0.400 1 338 35 35 SER CB C 64.218 0.400 1 339 35 35 SER N N 118.568 0.400 1 340 36 36 ASP H H 8.909 0.020 1 341 36 36 ASP HA H 4.987 0.020 1 342 36 36 ASP HB2 H 3.250 0.020 2 343 36 36 ASP HB3 H 2.695 0.020 2 344 36 36 ASP CA C 54.132 0.400 1 345 36 36 ASP CB C 41.904 0.400 1 346 36 36 ASP N N 127.988 0.400 1 347 37 37 VAL H H 8.691 0.020 1 348 37 37 VAL HA H 4.977 0.020 1 349 37 37 VAL HB H 1.950 0.020 1 350 37 37 VAL HG1 H 1.128 0.020 2 351 37 37 VAL HG2 H 1.044 0.020 2 352 37 37 VAL CA C 61.821 0.400 1 353 37 37 VAL CB C 33.099 0.400 1 354 37 37 VAL CG1 C 21.676 0.400 1 355 37 37 VAL CG2 C 23.763 0.400 1 356 37 37 VAL N N 122.751 0.400 1 357 38 38 TRP H H 9.644 0.020 1 358 38 38 TRP HA H 5.082 0.020 1 359 38 38 TRP HB3 H 3.058 0.020 2 360 38 38 TRP HD1 H 7.022 0.020 1 361 38 38 TRP HE1 H 10.480 0.020 1 362 38 38 TRP HZ2 H 7.512 0.020 1 363 38 38 TRP HZ3 H 6.915 0.020 1 364 38 38 TRP HH2 H 7.128 0.020 1 365 38 38 TRP CA C 56.773 0.400 1 366 38 38 TRP CB C 32.208 0.400 1 367 38 38 TRP N N 128.913 0.400 1 368 38 38 TRP NE1 N 130.289 0.400 1 369 39 39 LEU H H 9.378 0.020 1 370 39 39 LEU HA H 4.851 0.020 1 371 39 39 LEU HB2 H 1.188 0.020 2 372 39 39 LEU HB3 H 1.923 0.020 2 373 39 39 LEU HG H 1.164 0.020 1 374 39 39 LEU HD1 H 0.966 0.020 2 375 39 39 LEU HD2 H 0.780 0.020 2 376 39 39 LEU CA C 53.407 0.400 1 377 39 39 LEU CB C 46.898 0.400 1 378 39 39 LEU CG C 27.680 0.400 1 379 39 39 LEU CD1 C 23.096 0.400 1 380 39 39 LEU CD2 C 27.221 0.400 1 381 39 39 LEU N N 122.523 0.400 1 382 40 40 ALA H H 8.806 0.020 1 383 40 40 ALA HA H 4.578 0.020 1 384 40 40 ALA HB H 1.533 0.020 1 385 40 40 ALA CA C 54.291 0.400 1 386 40 40 ALA CB C 19.036 0.400 1 387 40 40 ALA N N 129.759 0.400 1 388 41 41 ASP H H 7.774 0.020 1 389 41 41 ASP HA H 4.825 0.020 1 390 41 41 ASP HB2 H 3.029 0.020 2 391 41 41 ASP HB3 H 2.564 0.020 2 392 41 41 ASP CA C 52.017 0.400 1 393 41 41 ASP CB C 38.617 0.400 1 394 41 41 ASP N N 115.611 0.400 1 395 42 42 GLU H H 8.508 0.020 1 396 42 42 GLU HA H 3.634 0.020 1 397 42 42 GLU HB2 H 2.223 0.020 2 398 42 42 GLU HB3 H 2.000 0.020 2 399 42 42 GLU HG2 H 2.559 0.020 2 400 42 42 GLU HG3 H 2.092 0.020 2 401 42 42 GLU CA C 59.689 0.400 1 402 42 42 GLU CB C 28.633 0.400 1 403 42 42 GLU CG C 37.398 0.400 1 404 42 42 GLU N N 123.031 0.400 1 405 43 43 SER H H 8.325 0.020 1 406 43 43 SER HA H 4.373 0.020 1 407 43 43 SER HB2 H 4.043 0.020 2 408 43 43 SER CA C 61.171 0.400 1 409 43 43 SER CB C 62.526 0.400 1 410 43 43 SER N N 116.358 0.400 1 411 44 44 GLN H H 7.741 0.020 1 412 44 44 GLN HA H 4.662 0.020 1 413 44 44 GLN HB2 H 2.443 0.020 2 414 44 44 GLN HB3 H 1.980 0.020 2 415 44 44 GLN HG2 H 2.432 0.020 2 416 44 44 GLN HG3 H 2.268 0.020 2 417 44 44 GLN HE21 H 7.354 0.020 2 418 44 44 GLN HE22 H 6.633 0.020 2 419 44 44 GLN CA C 54.473 0.400 1 420 44 44 GLN CB C 28.135 0.400 1 421 44 44 GLN CG C 32.883 0.400 1 422 44 44 GLN N N 118.846 0.400 1 423 44 44 GLN NE2 N 111.996 0.400 1 424 45 45 ALA H H 7.567 0.020 1 425 45 45 ALA HA H 3.550 0.020 1 426 45 45 ALA HB H 1.417 0.020 1 427 45 45 ALA CA C 56.963 0.400 1 428 45 45 ALA CB C 18.797 0.400 1 429 45 45 ALA N N 122.785 0.400 1 430 46 46 GLU H H 8.686 0.020 1 431 46 46 GLU HA H 4.032 0.020 1 432 46 46 GLU HB3 H 2.080 0.020 2 433 46 46 GLU HG2 H 2.372 0.020 2 434 46 46 GLU HG3 H 2.299 0.020 2 435 46 46 GLU CA C 59.820 0.400 1 436 46 46 GLU CB C 28.688 0.400 1 437 46 46 GLU CG C 36.525 0.400 1 438 46 46 GLU N N 116.794 0.400 1 439 47 47 ARG H H 8.042 0.020 1 440 47 47 ARG HA H 4.245 0.020 1 441 47 47 ARG HB2 H 2.010 0.020 2 442 47 47 ARG HG2 H 1.831 0.020 2 443 47 47 ARG HG3 H 1.689 0.020 2 444 47 47 ARG HD2 H 3.295 0.020 2 445 47 47 ARG HD3 H 3.208 0.020 2 446 47 47 ARG CA C 58.813 0.400 1 447 47 47 ARG CB C 30.066 0.400 1 448 47 47 ARG CG C 27.492 0.400 1 449 47 47 ARG CD C 43.709 0.400 1 450 47 47 ARG N N 122.101 0.400 1 451 48 48 VAL H H 8.466 0.020 1 452 48 48 VAL HA H 3.650 0.020 1 453 48 48 VAL HB H 2.235 0.020 1 454 48 48 VAL HG1 H 1.173 0.020 2 455 48 48 VAL HG2 H 1.168 0.020 2 456 48 48 VAL CA C 66.962 0.400 1 457 48 48 VAL CB C 31.254 0.400 1 458 48 48 VAL CG1 C 23.856 0.400 1 459 48 48 VAL CG2 C 25.576 0.400 1 460 48 48 VAL N N 118.395 0.400 1 461 49 49 ARG H H 8.604 0.020 1 462 49 49 ARG HA H 3.871 0.020 1 463 49 49 ARG HB3 H 1.918 0.020 2 464 49 49 ARG HG2 H 1.585 0.020 2 465 49 49 ARG HD2 H 3.119 0.020 2 466 49 49 ARG HD3 H 3.216 0.020 2 467 49 49 ARG CA C 60.756 0.400 1 468 49 49 ARG CB C 29.559 0.400 1 469 49 49 ARG CG C 29.443 0.400 1 470 49 49 ARG CD C 43.157 0.400 1 471 49 49 ARG N N 119.126 0.400 1 472 50 50 ALA H H 8.081 0.020 1 473 50 50 ALA HA H 4.274 0.020 1 474 50 50 ALA HB H 1.623 0.020 1 475 50 50 ALA CA C 55.122 0.400 1 476 50 50 ALA CB C 18.008 0.400 1 477 50 50 ALA N N 123.287 0.400 1 478 51 51 GLU H H 8.386 0.020 1 479 51 51 GLU HA H 4.449 0.020 1 480 51 51 GLU HB2 H 2.601 0.020 2 481 51 51 GLU HB3 H 2.429 0.020 2 482 51 51 GLU HG2 H 2.374 0.020 2 483 51 51 GLU HG3 H 2.720 0.020 2 484 51 51 GLU CA C 58.341 0.400 1 485 51 51 GLU CB C 30.118 0.400 1 486 51 51 GLU CG C 36.126 0.400 1 487 51 51 GLU N N 118.576 0.400 1 488 52 52 LEU H H 8.976 0.020 1 489 52 52 LEU HA H 3.938 0.020 1 490 52 52 LEU HB2 H 1.995 0.020 2 491 52 52 LEU HB3 H 1.352 0.020 2 492 52 52 LEU HG H 1.437 0.020 1 493 52 52 LEU HD1 H 0.214 0.020 2 494 52 52 LEU HD2 H 0.612 0.020 2 495 52 52 LEU CA C 57.745 0.400 1 496 52 52 LEU CB C 41.243 0.400 1 497 52 52 LEU CG C 26.279 0.400 1 498 52 52 LEU CD1 C 21.949 0.400 1 499 52 52 LEU CD2 C 26.008 0.400 1 500 52 52 LEU N N 122.397 0.400 1 501 53 53 ALA H H 7.418 0.020 1 502 53 53 ALA HA H 4.054 0.020 1 503 53 53 ALA HB H 1.508 0.020 1 504 53 53 ALA CA C 55.094 0.400 1 505 53 53 ALA CB C 17.597 0.400 1 506 53 53 ALA N N 119.025 0.400 1 507 54 54 ARG H H 7.316 0.020 1 508 54 54 ARG HA H 4.136 0.020 1 509 54 54 ARG HB2 H 2.012 0.020 2 510 54 54 ARG HG2 H 1.869 0.020 2 511 54 54 ARG HG3 H 1.888 0.020 2 512 54 54 ARG HD2 H 3.276 0.020 2 513 54 54 ARG CA C 58.686 0.400 1 514 54 54 ARG CB C 30.440 0.400 1 515 54 54 ARG CG C 26.932 0.400 1 516 54 54 ARG CD C 43.249 0.400 1 517 54 54 ARG N N 116.311 0.400 1 518 55 55 PHE H H 8.729 0.020 1 519 55 55 PHE HA H 4.033 0.020 1 520 55 55 PHE HB2 H 3.305 0.020 2 521 55 55 PHE HB3 H 3.219 0.020 2 522 55 55 PHE HD1 H 6.938 0.020 1 523 55 55 PHE HD2 H 6.938 0.020 1 524 55 55 PHE HE1 H 6.913 0.020 1 525 55 55 PHE HE2 H 6.913 0.020 1 526 55 55 PHE HZ H 7.077 0.020 1 527 55 55 PHE CA C 60.786 0.400 1 528 55 55 PHE CB C 40.056 0.400 1 529 55 55 PHE N N 122.048 0.400 1 530 56 56 LEU H H 8.133 0.020 1 531 56 56 LEU HA H 4.043 0.020 1 532 56 56 LEU HB2 H 1.808 0.020 2 533 56 56 LEU HG H 1.956 0.020 1 534 56 56 LEU HD1 H 0.964 0.020 2 535 56 56 LEU HD2 H 0.839 0.020 2 536 56 56 LEU CA C 55.717 0.400 1 537 56 56 LEU CB C 42.035 0.400 1 538 56 56 LEU CG C 26.578 0.400 1 539 56 56 LEU CD1 C 22.170 0.400 1 540 56 56 LEU CD2 C 25.568 0.400 1 541 56 56 LEU N N 116.538 0.400 1 542 57 57 GLU H H 7.479 0.020 1 543 57 57 GLU HA H 4.104 0.020 1 544 57 57 GLU HB2 H 2.070 0.020 2 545 57 57 GLU HG2 H 2.433 0.020 2 546 57 57 GLU HG3 H 2.269 0.020 2 547 57 57 GLU CA C 57.554 0.400 1 548 57 57 GLU CB C 30.026 0.400 1 549 57 57 GLU CG C 36.274 0.400 1 550 57 57 GLU N N 118.454 0.400 1 551 58 58 ASN H H 7.722 0.020 1 552 58 58 ASN HA H 4.906 0.020 1 553 58 58 ASN HB2 H 2.841 0.020 2 554 58 58 ASN HB3 H 2.676 0.020 2 555 58 58 ASN HD21 H 7.548 0.020 2 556 58 58 ASN HD22 H 6.871 0.020 2 557 58 58 ASN CA C 51.164 0.400 1 558 58 58 ASN CB C 38.811 0.400 1 559 58 58 ASN N N 116.134 0.400 1 560 58 58 ASN ND2 N 113.430 0.400 1 561 59 59 PRO HA H 4.090 0.020 1 562 59 59 PRO HB2 H 2.014 0.020 2 563 59 59 PRO HB3 H 1.838 0.020 2 564 59 59 PRO HG2 H 1.895 0.020 2 565 59 59 PRO HG3 H 1.787 0.020 2 566 59 59 PRO HD2 H 3.636 0.020 2 567 59 59 PRO CA C 63.883 0.400 1 568 59 59 PRO CB C 31.856 0.400 1 569 59 59 PRO CG C 27.149 0.400 1 570 59 59 PRO CD C 50.407 0.400 1 571 60 60 ALA H H 7.995 0.020 1 572 60 60 ALA HA H 4.196 0.020 1 573 60 60 ALA HB H 1.344 0.020 1 574 60 60 ALA CA C 52.877 0.400 1 575 60 60 ALA CB C 18.898 0.400 1 576 60 60 ALA N N 123.290 0.400 1 577 61 61 ASP H H 7.985 0.020 1 578 61 61 ASP HA H 4.575 0.020 1 579 61 61 ASP HB2 H 2.599 0.020 2 580 61 61 ASP HB3 H 2.718 0.020 2 581 61 61 ASP CA C 54.274 0.400 1 582 61 61 ASP CB C 40.887 0.400 1 583 61 61 ASP N N 118.409 0.400 1 584 62 62 LEU H H 7.921 0.020 1 585 62 62 LEU HA H 4.170 0.020 1 586 62 62 LEU HB2 H 1.600 0.020 2 587 62 62 LEU HB3 H 1.520 0.020 2 588 62 62 LEU HG H 1.554 0.020 1 589 62 62 LEU HD1 H 0.749 0.020 2 590 62 62 LEU HD2 H 0.810 0.020 2 591 62 62 LEU CA C 55.673 0.400 1 592 62 62 LEU CB C 41.992 0.400 1 593 62 62 LEU CG C 27.162 0.400 1 594 62 62 LEU CD1 C 23.373 0.400 1 595 62 62 LEU CD2 C 25.106 0.400 1 596 62 62 LEU N N 121.754 0.400 1 597 63 63 GLU H H 8.071 0.020 1 598 63 63 GLU HA H 4.132 0.020 1 599 63 63 GLU HB2 H 1.884 0.020 2 600 63 63 GLU HG2 H 2.197 0.020 2 601 63 63 GLU HG3 H 2.110 0.020 2 602 63 63 GLU CA C 56.838 0.400 1 603 63 63 GLU CB C 29.969 0.400 1 604 63 63 GLU CG C 36.188 0.400 1 605 63 63 GLU N N 118.919 0.400 1 stop_ save_