data_30197 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Serine 65 phosphorylated UBL domain from parkin ; _BMRB_accession_number 30197 _BMRB_flat_file_name bmr30197.str _Entry_type original _Submission_date 2016-10-25 _Accession_date 2016-10-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aguirre J. D. . 2 Dunkerley K. M. . 3 Mercier P. . . 4 Shaw G. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 410 "13C chemical shifts" 335 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-12-15 original author 'original release' stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of phosphorylated parkin UBL domain and insights into PINK1-orchestrated activation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28007983 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aguirre J. D. . 2 Dunkerley K. M. . 3 Mercier P. . . 4 Shaw G. S. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 2 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 298 _Page_last 303 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E3 ubiquitin-protein ligase parkin (E.C.6.3.2.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 'E3 ubiquitin-protein ligase parkin' _Molecular_mass 8916.063 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MIVFVRFNSSHGFPVEVDSD TSIFQLKEVVAKRQGVPADQ LRVIFAGKELRNDWTVQNCD LDQQXIVHIVQRPWRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 VAL 4 4 PHE 5 5 VAL 6 6 ARG 7 7 PHE 8 8 ASN 9 9 SER 10 10 SER 11 11 HIS 12 12 GLY 13 13 PHE 14 14 PRO 15 15 VAL 16 16 GLU 17 17 VAL 18 18 ASP 19 19 SER 20 20 ASP 21 21 THR 22 22 SER 23 23 ILE 24 24 PHE 25 25 GLN 26 26 LEU 27 27 LYS 28 28 GLU 29 29 VAL 30 30 VAL 31 31 ALA 32 32 LYS 33 33 ARG 34 34 GLN 35 35 GLY 36 36 VAL 37 37 PRO 38 38 ALA 39 39 ASP 40 40 GLN 41 41 LEU 42 42 ARG 43 43 VAL 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 LYS 49 49 GLU 50 50 LEU 51 51 ARG 52 52 ASN 53 53 ASP 54 54 TRP 55 55 THR 56 56 VAL 57 57 GLN 58 58 ASN 59 59 CYS 60 60 ASP 61 61 LEU 62 62 ASP 63 63 GLN 64 64 GLN 65 65 SEP 66 66 ILE 67 67 VAL 68 68 HIS 69 69 ILE 70 70 VAL 71 71 GLN 72 72 ARG 73 73 PRO 74 74 TRP 75 75 ARG 76 76 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'PARK2, PRKN' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid 'pET SUMO' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details '300 uM [U-15N] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 200 uM 'natural abundance' HEPES 25 mM 'natural abundance' TCEP 250 uM 'natural abundance' imidazole 300 uM 'natural abundance' $entity_1 300 uM [U-15N] 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '300 uM [U-13C] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 200 uM 'natural abundance' HEPES 25 mM 'natural abundance' TCEP 250 uM 'natural abundance' imidazole 300 uM 'natural abundance' $entity_1 300 uM [U-13C] 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 400 uM [U-99% 13C; U-99% 15N] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 200 uM 'natural abundance' HEPES 25 mM 'natural abundance' TCEP 250 uM 'natural abundance' imidazole 300 uM 'natural abundance' $entity_1 400 uM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '400 uM pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 200 uM 'natural abundance' HEPES 25 mM 'natural abundance' TCEP 250 uM 'natural abundance' imidazole 300 uM 'natural abundance' $entity_1 400 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 8.9 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 NMRView _Version 8.2.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_5 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_2D_(HB)CB(CGCD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_5 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_5 $sample_4 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 4.1390 0.0000 1 2 1 1 MET HB2 H 2.0550 0.0000 2 3 1 1 MET HB3 H 2.1320 0.0000 2 4 1 1 MET HG2 H 2.3250 0.0000 2 5 1 1 MET HE H 1.8970 0.0000 1 6 1 1 MET C C 171.0060 0.0000 1 7 1 1 MET CA C 55.0880 0.0000 1 8 1 1 MET CB C 33.8470 0.0000 1 9 1 1 MET CG C 30.4600 0.0000 1 10 1 1 MET CE C 16.9800 0.0000 1 11 2 2 ILE H H 8.7200 0.0000 1 12 2 2 ILE HA H 4.7940 0.0000 1 13 2 2 ILE HB H 1.7220 0.0000 1 14 2 2 ILE HG12 H 1.4970 0.0000 2 15 2 2 ILE HG13 H 1.1460 0.0000 2 16 2 2 ILE HG2 H 0.6180 0.0000 1 17 2 2 ILE HD1 H 0.7600 0.0000 1 18 2 2 ILE C C 175.7417 0.0000 1 19 2 2 ILE CA C 59.6130 0.0000 1 20 2 2 ILE CB C 38.7690 0.0000 1 21 2 2 ILE CG1 C 27.4110 0.0000 1 22 2 2 ILE CG2 C 18.1890 0.0000 1 23 2 2 ILE CD1 C 11.7590 0.0000 1 24 2 2 ILE N N 124.5210 0.0000 1 25 3 3 VAL H H 8.7710 0.0000 1 26 3 3 VAL HA H 4.3910 0.0000 1 27 3 3 VAL HB H 1.8480 0.0000 1 28 3 3 VAL HG1 H 0.6890 0.0000 2 29 3 3 VAL HG2 H 0.6890 0.0000 2 30 3 3 VAL C C 173.4854 0.0000 1 31 3 3 VAL CA C 59.4450 0.0000 1 32 3 3 VAL CB C 34.2960 0.0000 1 33 3 3 VAL CG1 C 21.5000 0.0000 2 34 3 3 VAL CG2 C 20.4740 0.0000 2 35 3 3 VAL N N 123.8720 0.0000 1 36 4 4 PHE H H 9.0650 0.0000 1 37 4 4 PHE HA H 4.6200 0.0000 1 38 4 4 PHE HB2 H 2.9100 0.0000 2 39 4 4 PHE HD1 H 6.9700 0.0000 3 40 4 4 PHE HE1 H 7.1900 0.0000 3 41 4 4 PHE C C 174.1191 0.0000 1 42 4 4 PHE CA C 58.2810 0.0000 1 43 4 4 PHE CB C 40.2670 0.0000 1 44 4 4 PHE CD1 C 131.4300 0.0000 3 45 4 4 PHE CE1 C 131.1270 0.0000 3 46 4 4 PHE N N 126.2540 0.0000 1 47 5 5 VAL H H 8.2260 0.0000 1 48 5 5 VAL HA H 4.7940 0.0000 1 49 5 5 VAL HB H 1.2700 0.0000 1 50 5 5 VAL HG1 H 0.4570 0.0000 2 51 5 5 VAL HG2 H 0.5820 0.0000 2 52 5 5 VAL C C 174.5123 0.0000 1 53 5 5 VAL CA C 59.4060 0.0000 1 54 5 5 VAL CB C 33.9870 0.0000 1 55 5 5 VAL CG1 C 21.4190 0.0000 2 56 5 5 VAL CG2 C 21.4190 0.0000 2 57 5 5 VAL N N 123.1650 0.0000 1 58 6 6 ARG H H 8.3730 0.0000 1 59 6 6 ARG HA H 5.0100 0.0000 1 60 6 6 ARG HB2 H 1.3550 0.0000 2 61 6 6 ARG HB3 H 1.5440 0.0000 2 62 6 6 ARG HG2 H 1.4800 0.0000 2 63 6 6 ARG HD2 H 2.9570 0.0000 2 64 6 6 ARG C C 174.5313 0.0000 1 65 6 6 ARG CA C 54.9100 0.0000 1 66 6 6 ARG CB C 32.5290 0.0000 1 67 6 6 ARG CG C 27.0360 0.0000 1 68 6 6 ARG CD C 43.5850 0.0000 1 69 6 6 ARG N N 122.4280 0.0000 1 70 7 7 PHE H H 9.1320 0.0000 1 71 7 7 PHE HA H 5.4890 0.0000 1 72 7 7 PHE HB2 H 2.7190 0.0000 2 73 7 7 PHE HB3 H 3.1580 0.0000 2 74 7 7 PHE HD1 H 7.1200 0.0000 3 75 7 7 PHE HE1 H 7.2370 0.0000 3 76 7 7 PHE HZ H 7.1770 0.0000 1 77 7 7 PHE C C 174.9323 0.0000 1 78 7 7 PHE CA C 55.8440 0.0000 1 79 7 7 PHE CB C 41.3910 0.0000 1 80 7 7 PHE CD1 C 131.9770 0.0000 3 81 7 7 PHE CE1 C 131.4780 0.0000 3 82 7 7 PHE CZ C 129.6970 0.0000 1 83 7 7 PHE N N 127.8730 0.0000 1 84 8 8 ASN H H 9.1250 0.0000 1 85 8 8 ASN HA H 4.2700 0.0000 1 86 8 8 ASN HB2 H 2.4430 0.0000 2 87 8 8 ASN HB3 H 2.9450 0.0000 2 88 8 8 ASN CA C 54.4980 0.0000 1 89 8 8 ASN CB C 37.0610 0.0000 1 90 8 8 ASN N N 126.2150 0.0000 1 91 9 9 SER HA H 4.2120 0.0000 1 92 9 9 SER HB2 H 4.0400 0.0000 2 93 9 9 SER C C 174.6714 0.0000 1 94 9 9 SER CA C 59.4000 0.0000 1 95 9 9 SER CB C 63.1020 0.0000 1 96 10 10 SER H H 8.3080 0.0000 1 97 10 10 SER HA H 4.5780 0.0000 1 98 10 10 SER HB2 H 4.1130 0.0000 2 99 10 10 SER CA C 59.1250 0.0000 1 100 10 10 SER CB C 65.0000 0.0000 1 101 10 10 SER N N 116.1360 0.0000 1 102 11 11 HIS H H 8.1690 0.0000 1 103 11 11 HIS HA H 4.8630 0.0000 1 104 11 11 HIS HB2 H 3.2650 0.0000 2 105 11 11 HIS HB3 H 3.3200 0.0000 2 106 11 11 HIS HD2 H 7.2200 0.0000 1 107 11 11 HIS HE1 H 7.8960 0.0000 1 108 11 11 HIS C C 175.7495 0.0000 1 109 11 11 HIS CA C 56.6800 0.0000 1 110 11 11 HIS CB C 32.0030 0.0000 1 111 11 11 HIS CD2 C 119.7120 0.0000 1 112 11 11 HIS CE1 C 138.9200 0.0000 1 113 11 11 HIS N N 119.7690 0.0000 1 114 11 11 HIS ND1 N 230.7335 0.0000 1 115 11 11 HIS NE2 N 179.0560 0.0000 1 116 12 12 GLY H H 8.7720 0.0000 1 117 12 12 GLY HA2 H 3.5860 0.0000 2 118 12 12 GLY HA3 H 4.8500 0.0000 2 119 12 12 GLY C C 173.0782 0.0000 1 120 12 12 GLY CA C 45.4790 0.0000 1 121 12 12 GLY N N 111.6280 0.0000 1 122 13 13 PHE H H 8.3910 0.0000 1 123 13 13 PHE HA H 5.1000 0.0000 1 124 13 13 PHE HB2 H 3.2350 0.0000 2 125 13 13 PHE HB3 H 3.0000 0.0000 2 126 13 13 PHE HD1 H 6.9400 0.0000 3 127 13 13 PHE HE1 H 6.9250 0.0000 3 128 13 13 PHE HZ H 6.8000 0.0000 1 129 13 13 PHE CA C 54.0280 0.0000 1 130 13 13 PHE CB C 38.6260 0.0000 1 131 13 13 PHE CD1 C 133.8300 0.0000 3 132 13 13 PHE CE1 C 129.6400 0.0000 3 133 13 13 PHE CZ C 127.5700 0.0000 1 134 13 13 PHE N N 120.0920 0.0000 1 135 14 14 PRO HA H 4.9120 0.0000 1 136 14 14 PRO HB2 H 1.7590 0.0000 2 137 14 14 PRO HB3 H 1.8790 0.0000 2 138 14 14 PRO HG2 H 2.1920 0.0000 2 139 14 14 PRO HD2 H 3.8450 0.0000 2 140 14 14 PRO HD3 H 3.9700 0.0000 2 141 14 14 PRO C C 177.2480 0.0000 1 142 14 14 PRO CA C 61.6490 0.0000 1 143 14 14 PRO CB C 32.6710 0.0000 1 144 14 14 PRO CG C 26.7840 0.0000 1 145 14 14 PRO CD C 50.3560 0.0000 1 146 15 15 VAL H H 9.0530 0.0000 1 147 15 15 VAL HA H 4.2820 0.0000 1 148 15 15 VAL HB H 1.8390 0.0000 1 149 15 15 VAL HG1 H 0.8450 0.0000 2 150 15 15 VAL HG2 H 0.8450 0.0000 2 151 15 15 VAL C C 173.6312 0.0000 1 152 15 15 VAL CA C 61.1970 0.0000 1 153 15 15 VAL CB C 35.2860 0.0000 1 154 15 15 VAL CG1 C 21.8730 0.0000 2 155 15 15 VAL CG2 C 21.9000 0.0000 2 156 15 15 VAL N N 119.9540 0.0000 1 157 16 16 GLU H H 8.3620 0.0000 1 158 16 16 GLU HA H 5.0440 0.0000 1 159 16 16 GLU HB2 H 1.9540 0.0000 2 160 16 16 GLU HB3 H 1.7940 0.0000 2 161 16 16 GLU HG2 H 2.1120 0.0000 2 162 16 16 GLU C C 175.9037 0.0000 1 163 16 16 GLU CA C 55.5000 0.0000 1 164 16 16 GLU CB C 30.4610 0.0000 1 165 16 16 GLU CG C 36.4000 0.0000 1 166 16 16 GLU N N 126.4180 0.0000 1 167 17 17 VAL H H 8.7640 0.0000 1 168 17 17 VAL HA H 4.7210 0.0000 1 169 17 17 VAL HB H 2.3290 0.0000 1 170 17 17 VAL HG1 H 0.8550 0.0000 2 171 17 17 VAL HG2 H 0.6860 0.0000 2 172 17 17 VAL C C 173.9201 0.0000 1 173 17 17 VAL CA C 58.7690 0.0000 1 174 17 17 VAL CB C 35.6080 0.0000 1 175 17 17 VAL CG1 C 22.9000 0.0000 2 176 17 17 VAL CG2 C 19.1000 0.0000 2 177 17 17 VAL N N 118.3310 0.0000 1 178 18 18 ASP H H 8.6230 0.0000 1 179 18 18 ASP HA H 4.9520 0.0000 1 180 18 18 ASP HB2 H 2.8390 0.0000 2 181 18 18 ASP HB3 H 2.6970 0.0000 2 182 18 18 ASP C C 177.5003 0.0000 1 183 18 18 ASP CA C 53.2210 0.0000 1 184 18 18 ASP CB C 43.2040 0.0000 1 185 18 18 ASP N N 120.8090 0.0000 1 186 19 19 SER H H 8.7540 0.0000 1 187 19 19 SER HA H 3.9750 0.0000 1 188 19 19 SER HB2 H 3.8870 0.0000 2 189 19 19 SER C C 173.5215 0.0000 1 190 19 19 SER CA C 62.0890 0.0000 1 191 19 19 SER CB C 63.3140 0.0000 1 192 19 19 SER N N 115.9110 0.0000 1 193 20 20 ASP H H 8.0850 0.0000 1 194 20 20 ASP HA H 4.7400 0.0000 1 195 20 20 ASP HB2 H 2.7270 0.0000 2 196 20 20 ASP HB3 H 2.7800 0.0000 2 197 20 20 ASP C C 175.9123 0.0000 1 198 20 20 ASP CA C 53.2720 0.0000 1 199 20 20 ASP CB C 40.5960 0.0000 1 200 20 20 ASP N N 115.6290 0.0000 1 201 21 21 THR H H 7.6180 0.0000 1 202 21 21 THR HA H 4.2000 0.0000 1 203 21 21 THR HB H 4.1110 0.0000 1 204 21 21 THR HG2 H 1.4120 0.0000 1 205 21 21 THR C C 173.9567 0.0000 1 206 21 21 THR CA C 64.5780 0.0000 1 207 21 21 THR CB C 69.8140 0.0000 1 208 21 21 THR CG2 C 21.8000 0.0000 1 209 21 21 THR N N 119.1650 0.0000 1 210 22 22 SER H H 8.9830 0.0000 1 211 22 22 SER HA H 5.1940 0.0000 1 212 22 22 SER HB2 H 4.1120 0.0000 2 213 22 22 SER HB3 H 4.6490 0.0000 2 214 22 22 SER C C 175.5415 0.0000 1 215 22 22 SER CA C 57.0130 0.0000 1 216 22 22 SER CB C 65.9930 0.0000 1 217 22 22 SER N N 123.3020 0.0000 1 218 23 23 ILE H H 8.8490 0.0000 1 219 23 23 ILE HA H 3.8370 0.0000 1 220 23 23 ILE HB H 2.7090 0.0000 1 221 23 23 ILE HG12 H 1.7340 0.0000 2 222 23 23 ILE HG13 H 1.4060 0.0000 2 223 23 23 ILE HG2 H 0.8140 0.0000 1 224 23 23 ILE HD1 H 0.6640 0.0000 1 225 23 23 ILE C C 178.7184 0.0000 1 226 23 23 ILE CA C 61.6390 0.0000 1 227 23 23 ILE CB C 33.8830 0.0000 1 228 23 23 ILE CG1 C 27.5000 0.0000 1 229 23 23 ILE CG2 C 17.7000 0.0000 1 230 23 23 ILE CD1 C 8.8240 0.0000 1 231 23 23 ILE N N 122.8050 0.0000 1 232 24 24 PHE H H 8.9640 0.0000 1 233 24 24 PHE HA H 3.9800 0.0000 1 234 24 24 PHE HB2 H 2.9630 0.0000 2 235 24 24 PHE HB3 H 3.0780 0.0000 2 236 24 24 PHE HD1 H 7.0690 0.0000 3 237 24 24 PHE HE1 H 7.2400 0.0000 3 238 24 24 PHE C C 176.9780 0.0000 1 239 24 24 PHE CA C 62.7780 0.0000 1 240 24 24 PHE CB C 39.4770 0.0000 1 241 24 24 PHE CD1 C 131.5710 0.0000 3 242 24 24 PHE CE1 C 131.4780 0.0000 3 243 24 24 PHE N N 120.9790 0.0000 1 244 25 25 GLN H H 8.0720 0.0000 1 245 25 25 GLN HA H 4.0200 0.0000 1 246 25 25 GLN HB2 H 1.6700 0.0000 2 247 25 25 GLN HG2 H 2.5450 0.0000 2 248 25 25 GLN HG3 H 1.9290 0.0000 2 249 25 25 GLN C C 179.1192 0.0000 1 250 25 25 GLN CA C 59.1480 0.0000 1 251 25 25 GLN CB C 28.8460 0.0000 1 252 25 25 GLN CG C 35.0000 0.0000 1 253 25 25 GLN N N 118.9530 0.0000 1 254 26 26 LEU H H 8.2630 0.0000 1 255 26 26 LEU HA H 3.9870 0.0000 1 256 26 26 LEU HB2 H 1.3410 0.0000 2 257 26 26 LEU HB3 H 2.2420 0.0000 2 258 26 26 LEU HG H 1.5200 0.0000 1 259 26 26 LEU HD1 H 0.7540 0.0000 2 260 26 26 LEU HD2 H 0.7420 0.0000 2 261 26 26 LEU C C 178.1047 0.0000 1 262 26 26 LEU CA C 58.4970 0.0000 1 263 26 26 LEU CB C 41.6130 0.0000 1 264 26 26 LEU CG C 26.7200 0.0000 1 265 26 26 LEU CD1 C 25.8500 0.0000 2 266 26 26 LEU CD2 C 23.8080 0.0000 2 267 26 26 LEU N N 122.0560 0.0000 1 268 27 27 LYS H H 8.3510 0.0000 1 269 27 27 LYS HA H 3.5760 0.0000 1 270 27 27 LYS HB2 H 2.0750 0.0000 2 271 27 27 LYS HB3 H 1.6130 0.0000 2 272 27 27 LYS HG2 H 1.6900 0.0000 2 273 27 27 LYS HG3 H 0.9500 0.0000 2 274 27 27 LYS HD2 H 1.7060 0.0000 2 275 27 27 LYS HD3 H 0.9700 0.0000 2 276 27 27 LYS CA C 60.9570 0.0000 1 277 27 27 LYS CB C 32.4730 0.0000 1 278 27 27 LYS CG C 27.0780 0.0000 1 279 27 27 LYS CD C 27.0780 0.0000 1 280 27 27 LYS CE C 43.3810 0.0000 1 281 27 27 LYS N N 117.5220 0.0000 1 282 28 28 GLU H H 7.9520 0.0000 1 283 28 28 GLU HA H 3.8080 0.0000 1 284 28 28 GLU HB2 H 1.8860 0.0000 2 285 28 28 GLU HB3 H 2.0440 0.0000 2 286 28 28 GLU HG2 H 1.9940 0.0000 2 287 28 28 GLU HG3 H 1.7460 0.0000 2 288 28 28 GLU C C 179.2627 0.0000 1 289 28 28 GLU CA C 60.1690 0.0000 1 290 28 28 GLU CB C 29.9160 0.0000 1 291 28 28 GLU CG C 37.3000 0.0000 1 292 28 28 GLU N N 118.2590 0.0000 1 293 29 29 VAL H H 7.8810 0.0000 1 294 29 29 VAL HA H 3.6630 0.0000 1 295 29 29 VAL HB H 2.2930 0.0000 1 296 29 29 VAL HG1 H 1.1330 0.0000 2 297 29 29 VAL HG2 H 0.9880 0.0000 2 298 29 29 VAL C C 179.2818 0.0000 1 299 29 29 VAL CA C 66.5110 0.0000 1 300 29 29 VAL CB C 32.0530 0.0000 1 301 29 29 VAL CG1 C 22.1880 0.0000 2 302 29 29 VAL CG2 C 21.2450 0.0000 2 303 29 29 VAL N N 119.8730 0.0000 1 304 30 30 VAL H H 7.8460 0.0000 1 305 30 30 VAL HA H 3.4100 0.0000 1 306 30 30 VAL HB H 2.0090 0.0000 1 307 30 30 VAL HG1 H 1.0990 0.0000 2 308 30 30 VAL HG2 H 0.8760 0.0000 2 309 30 30 VAL C C 176.6159 0.0000 1 310 30 30 VAL CA C 66.9450 0.0000 1 311 30 30 VAL CB C 31.4660 0.0000 1 312 30 30 VAL CG1 C 23.6010 0.0000 2 313 30 30 VAL CG2 C 22.2250 0.0000 2 314 30 30 VAL N N 121.0280 0.0000 1 315 31 31 ALA H H 9.1560 0.0000 1 316 31 31 ALA HA H 3.8070 0.0000 1 317 31 31 ALA HB H 1.5880 0.0000 1 318 31 31 ALA C C 180.4261 0.0000 1 319 31 31 ALA CA C 55.7070 0.0000 1 320 31 31 ALA CB C 18.6870 0.0000 1 321 31 31 ALA N N 124.1410 0.0000 1 322 32 32 LYS H H 7.7380 0.0000 1 323 32 32 LYS HA H 4.0200 0.0000 1 324 32 32 LYS HB2 H 1.8850 0.0000 2 325 32 32 LYS HG2 H 1.4420 0.0000 2 326 32 32 LYS HG3 H 1.5650 0.0000 2 327 32 32 LYS HD2 H 1.6700 0.0000 2 328 32 32 LYS HE2 H 2.9530 0.0000 2 329 32 32 LYS C C 179.0763 0.0000 1 330 32 32 LYS CA C 58.6550 0.0000 1 331 32 32 LYS CB C 32.2840 0.0000 1 332 32 32 LYS CG C 25.2590 0.0000 1 333 32 32 LYS CD C 29.1120 0.0000 1 334 32 32 LYS CE C 41.9890 0.0000 1 335 32 32 LYS N N 116.6700 0.0000 1 336 33 33 ARG H H 7.4730 0.0000 1 337 33 33 ARG HA H 3.9230 0.0000 1 338 33 33 ARG HB2 H 1.7400 0.0000 2 339 33 33 ARG HG2 H 1.4050 0.0000 2 340 33 33 ARG HD2 H 2.6600 0.0000 2 341 33 33 ARG HD3 H 2.4180 0.0000 2 342 33 33 ARG C C 178.0401 0.0000 1 343 33 33 ARG CA C 58.6250 0.0000 1 344 33 33 ARG CB C 30.4250 0.0000 1 345 33 33 ARG CG C 26.9540 0.0000 1 346 33 33 ARG CD C 43.2660 0.0000 1 347 33 33 ARG N N 119.1250 0.0000 1 348 34 34 GLN H H 8.0970 0.0000 1 349 34 34 GLN HA H 4.0640 0.0000 1 350 34 34 GLN HB2 H 1.3470 0.0000 2 351 34 34 GLN HB3 H 1.8040 0.0000 2 352 34 34 GLN HG2 H 1.7910 0.0000 2 353 34 34 GLN HG3 H 0.8000 0.0000 2 354 34 34 GLN HE21 H 6.3250 0.0000 2 355 34 34 GLN HE22 H 6.4710 0.0000 2 356 34 34 GLN C C 176.2521 0.0000 1 357 34 34 GLN CA C 54.4020 0.0000 1 358 34 34 GLN CB C 29.9890 0.0000 1 359 34 34 GLN CG C 33.6550 0.0000 1 360 34 34 GLN N N 112.5320 0.0000 1 361 34 34 GLN NE2 N 107.7580 0.0000 1 362 35 35 GLY H H 8.0190 0.0000 1 363 35 35 GLY HA2 H 3.8920 0.0000 2 364 35 35 GLY C C 174.4830 0.0000 1 365 35 35 GLY CA C 46.9120 0.0000 1 366 35 35 GLY N N 110.2020 0.0000 1 367 36 36 VAL H H 7.5780 0.0000 1 368 36 36 VAL HA H 4.8270 0.0000 1 369 36 36 VAL HB H 2.0150 0.0000 1 370 36 36 VAL HG1 H 0.7580 0.0000 2 371 36 36 VAL HG2 H 0.9330 0.0000 2 372 36 36 VAL CA C 57.7160 0.0000 1 373 36 36 VAL CB C 33.9060 0.0000 1 374 36 36 VAL CG1 C 19.6320 0.0000 2 375 36 36 VAL CG2 C 21.2600 0.0000 2 376 36 36 VAL N N 114.3080 0.0000 1 377 37 37 PRO HA H 4.4080 0.0000 1 378 37 37 PRO HB2 H 2.3970 0.0000 2 379 37 37 PRO HB3 H 1.9120 0.0000 2 380 37 37 PRO HG2 H 1.9190 0.0000 2 381 37 37 PRO HG3 H 2.0400 0.0000 2 382 37 37 PRO HD2 H 3.8010 0.0000 2 383 37 37 PRO HD3 H 3.3730 0.0000 2 384 37 37 PRO C C 178.5180 0.0000 1 385 37 37 PRO CA C 62.6110 0.0000 1 386 37 37 PRO CB C 32.4720 0.0000 1 387 37 37 PRO CG C 28.2440 0.0000 1 388 37 37 PRO CD C 50.9370 0.0000 1 389 38 38 ALA H H 8.8550 0.0000 1 390 38 38 ALA HA H 3.7000 0.0000 1 391 38 38 ALA HB H 1.1990 0.0000 1 392 38 38 ALA C C 179.4687 0.0000 1 393 38 38 ALA CA C 55.5090 0.0000 1 394 38 38 ALA CB C 18.6190 0.0000 1 395 38 38 ALA N N 126.3140 0.0000 1 396 39 39 ASP H H 8.4770 0.0000 1 397 39 39 ASP HA H 4.4990 0.0000 1 398 39 39 ASP HB2 H 2.8460 0.0000 2 399 39 39 ASP HB3 H 2.7220 0.0000 2 400 39 39 ASP C C 177.1312 0.0000 1 401 39 39 ASP CA C 55.3240 0.0000 1 402 39 39 ASP CB C 40.0120 0.0000 1 403 39 39 ASP N N 113.1680 0.0000 1 404 40 40 GLN H H 7.6170 0.0000 1 405 40 40 GLN HA H 4.3880 0.0000 1 406 40 40 GLN HB2 H 1.9080 0.0000 2 407 40 40 GLN HB3 H 2.5260 0.0000 2 408 40 40 GLN HG2 H 2.3760 0.0000 2 409 40 40 GLN HG3 H 2.5260 0.0000 2 410 40 40 GLN C C 174.8888 0.0000 1 411 40 40 GLN CA C 55.4000 0.0000 1 412 40 40 GLN CB C 29.2860 0.0000 1 413 40 40 GLN CG C 34.0910 0.0000 1 414 40 40 GLN N N 116.6920 0.0000 1 415 41 41 LEU H H 7.5130 0.0000 1 416 41 41 LEU HA H 5.0880 0.0000 1 417 41 41 LEU HB2 H 1.0700 0.0000 2 418 41 41 LEU HB3 H 1.9400 0.0000 2 419 41 41 LEU HG H 1.4390 0.0000 1 420 41 41 LEU HD1 H 0.8030 0.0000 2 421 41 41 LEU HD2 H 0.7510 0.0000 2 422 41 41 LEU C C 176.6711 0.0000 1 423 41 41 LEU CA C 54.2250 0.0000 1 424 41 41 LEU CB C 43.2470 0.0000 1 425 41 41 LEU CG C 27.5400 0.0000 1 426 41 41 LEU CD1 C 25.9020 0.0000 2 427 41 41 LEU CD2 C 23.1070 0.0000 2 428 41 41 LEU N N 117.4240 0.0000 1 429 42 42 ARG H H 8.9310 0.0000 1 430 42 42 ARG HA H 4.5420 0.0000 1 431 42 42 ARG HB2 H 1.5680 0.0000 2 432 42 42 ARG HG2 H 1.5650 0.0000 2 433 42 42 ARG HD2 H 3.0600 0.0000 2 434 42 42 ARG HD3 H 3.1700 0.0000 2 435 42 42 ARG C C 174.4251 0.0000 1 436 42 42 ARG CA C 54.3470 0.0000 1 437 42 42 ARG CB C 33.2430 0.0000 1 438 42 42 ARG CG C 27.0950 0.0000 1 439 42 42 ARG CD C 43.5020 0.0000 1 440 42 42 ARG N N 120.3630 0.0000 1 441 43 43 VAL H H 8.7250 0.0000 1 442 43 43 VAL HA H 4.7580 0.0000 1 443 43 43 VAL HB H 1.9530 0.0000 1 444 43 43 VAL HG1 H 0.8770 0.0000 2 445 43 43 VAL HG2 H 0.8460 0.0000 2 446 43 43 VAL C C 173.7677 0.0000 1 447 43 43 VAL CA C 61.5430 0.0000 1 448 43 43 VAL CB C 32.4480 0.0000 1 449 43 43 VAL CG1 C 22.3020 0.0000 2 450 43 43 VAL CG2 C 22.3020 0.0000 2 451 43 43 VAL N N 123.1770 0.0000 1 452 44 44 ILE H H 9.3810 0.0000 1 453 44 44 ILE HA H 4.8800 0.0000 1 454 44 44 ILE HB H 1.7920 0.0000 1 455 44 44 ILE HG12 H 1.2700 0.0000 2 456 44 44 ILE HG13 H 0.9800 0.0000 2 457 44 44 ILE HG2 H 0.6500 0.0000 1 458 44 44 ILE HD1 H 0.5900 0.0000 1 459 44 44 ILE C C 174.8454 0.0000 1 460 44 44 ILE CA C 59.3050 0.0000 1 461 44 44 ILE CB C 40.1310 0.0000 1 462 44 44 ILE CG1 C 27.5480 0.0000 1 463 44 44 ILE CG2 C 17.4910 0.0000 1 464 44 44 ILE CD1 C 12.4090 0.0000 1 465 44 44 ILE N N 128.7590 0.0000 1 466 45 45 PHE H H 9.1760 0.0000 1 467 45 45 PHE HA H 5.0280 0.0000 1 468 45 45 PHE HB2 H 2.9740 0.0000 2 469 45 45 PHE HD1 H 7.3500 0.0000 3 470 45 45 PHE HE1 H 7.3900 0.0000 3 471 45 45 PHE HZ H 7.4200 0.0000 1 472 45 45 PHE C C 174.6714 0.0000 1 473 45 45 PHE CA C 57.0510 0.0000 1 474 45 45 PHE CB C 43.6440 0.0000 1 475 45 45 PHE CD1 C 132.1080 0.0000 3 476 45 45 PHE CE1 C 132.1610 0.0000 3 477 45 45 PHE CZ C 130.5200 0.0000 1 478 45 45 PHE N N 126.4440 0.0000 1 479 46 46 ALA H H 9.1100 0.0000 1 480 46 46 ALA HA H 3.7970 0.0000 1 481 46 46 ALA HB H 1.0160 0.0000 1 482 46 46 ALA C C 177.5685 0.0000 1 483 46 46 ALA CA C 52.7130 0.0000 1 484 46 46 ALA CB C 16.8640 0.0000 1 485 46 46 ALA N N 133.0108 0.0000 1 486 47 47 GLY H H 8.4310 0.0000 1 487 47 47 GLY HA2 H 3.4530 0.0000 2 488 47 47 GLY HA3 H 4.0880 0.0000 2 489 47 47 GLY C C 173.7149 0.0000 1 490 47 47 GLY CA C 45.4560 0.0000 1 491 47 47 GLY N N 102.6970 0.0000 1 492 48 48 LYS H H 7.9250 0.0000 1 493 48 48 LYS HA H 4.6700 0.0000 1 494 48 48 LYS HB2 H 1.9090 0.0000 2 495 48 48 LYS HB3 H 1.9490 0.0000 2 496 48 48 LYS HG2 H 1.5000 0.0000 2 497 48 48 LYS HD3 H 1.7950 0.0000 2 498 48 48 LYS HE2 H 3.0910 0.0000 2 499 48 48 LYS C C 174.3623 0.0000 1 500 48 48 LYS CA C 54.8310 0.0000 1 501 48 48 LYS CB C 35.2590 0.0000 1 502 48 48 LYS CG C 24.4960 0.0000 1 503 48 48 LYS CD C 29.1510 0.0000 1 504 48 48 LYS CE C 42.3710 0.0000 1 505 48 48 LYS N N 121.5330 0.0000 1 506 49 49 GLU H H 8.6010 0.0000 1 507 49 49 GLU HA H 5.0440 0.0000 1 508 49 49 GLU HB2 H 1.7720 0.0000 2 509 49 49 GLU HB3 H 1.9560 0.0000 2 510 49 49 GLU HG2 H 2.1130 0.0000 2 511 49 49 GLU C C 176.8019 0.0000 1 512 49 49 GLU CA C 55.6780 0.0000 1 513 49 49 GLU CB C 30.3890 0.0000 1 514 49 49 GLU CG C 36.6400 0.0000 1 515 49 49 GLU N N 122.8160 0.0000 1 516 50 50 LEU H H 8.7800 0.0000 1 517 50 50 LEU HA H 4.5970 0.0000 1 518 50 50 LEU HB2 H 1.5930 0.0000 2 519 50 50 LEU HB3 H 1.7260 0.0000 2 520 50 50 LEU HG H 1.9270 0.0000 1 521 50 50 LEU HD1 H 1.0160 0.0000 2 522 50 50 LEU HD2 H 1.1510 0.0000 2 523 50 50 LEU C C 175.6860 0.0000 1 524 50 50 LEU CA C 53.7520 0.0000 1 525 50 50 LEU CB C 42.6670 0.0000 1 526 50 50 LEU CG C 27.0520 0.0000 1 527 50 50 LEU CD1 C 26.1750 0.0000 2 528 50 50 LEU CD2 C 22.4540 0.0000 2 529 50 50 LEU N N 126.5840 0.0000 1 530 51 51 ARG H H 5.8290 0.0000 1 531 51 51 ARG HA H 3.9170 0.0000 1 532 51 51 ARG HB2 H 1.2270 0.0000 2 533 51 51 ARG HB3 H 0.0790 0.0000 2 534 51 51 ARG HG2 H 0.9820 0.0000 2 535 51 51 ARG HG3 H 1.1200 0.0000 2 536 51 51 ARG HD2 H 2.7780 0.0000 2 537 51 51 ARG HD3 H 2.9870 0.0000 2 538 51 51 ARG C C 176.8954 0.0000 1 539 51 51 ARG CA C 55.4840 0.0000 1 540 51 51 ARG CB C 31.2470 0.0000 1 541 51 51 ARG CG C 27.2250 0.0000 1 542 51 51 ARG CD C 43.2320 0.0000 1 543 51 51 ARG N N 122.8040 0.0000 1 544 52 52 ASN H H 8.3910 0.0000 1 545 52 52 ASN HA H 4.4190 0.0000 1 546 52 52 ASN HB2 H 2.8110 0.0000 2 547 52 52 ASN C C 175.7294 0.0000 1 548 52 52 ASN CA C 55.2690 0.0000 1 549 52 52 ASN CB C 39.6000 0.0000 1 550 52 52 ASN N N 117.7540 0.0000 1 551 53 53 ASP H H 8.5110 0.0000 1 552 53 53 ASP HA H 4.6850 0.0000 1 553 53 53 ASP HB2 H 2.7000 0.0000 2 554 53 53 ASP HB3 H 2.8490 0.0000 2 555 53 53 ASP C C 177.0004 0.0000 1 556 53 53 ASP CA C 53.5500 0.0000 1 557 53 53 ASP CB C 39.8570 0.0000 1 558 53 53 ASP N N 111.6100 0.0000 1 559 54 54 TRP H H 7.6630 0.0000 1 560 54 54 TRP HA H 5.1590 0.0000 1 561 54 54 TRP HB2 H 3.1960 0.0000 2 562 54 54 TRP HB3 H 3.4010 0.0000 2 563 54 54 TRP HD1 H 7.1300 0.0000 1 564 54 54 TRP HE1 H 10.0780 0.0000 1 565 54 54 TRP HE3 H 7.8200 0.0000 1 566 54 54 TRP HZ2 H 7.6000 0.0000 1 567 54 54 TRP HZ3 H 7.3730 0.0000 1 568 54 54 TRP HH2 H 7.4140 0.0000 1 569 54 54 TRP C C 175.4795 0.0000 1 570 54 54 TRP CA C 55.3370 0.0000 1 571 54 54 TRP CB C 29.8360 0.0000 1 572 54 54 TRP CD1 C 125.4150 0.0000 1 573 54 54 TRP CE3 C 120.1570 0.0000 1 574 54 54 TRP CZ2 C 115.6000 0.0000 1 575 54 54 TRP CZ3 C 122.1680 0.0000 1 576 54 54 TRP CH2 C 125.2520 0.0000 1 577 54 54 TRP N N 122.8010 0.0000 1 578 54 54 TRP NE1 N 128.9930 0.0000 1 579 55 55 THR H H 8.5110 0.0000 1 580 55 55 THR HA H 5.1380 0.0000 1 581 55 55 THR HB H 4.4630 0.0000 1 582 55 55 THR HG2 H 1.1730 0.0000 1 583 55 55 THR C C 176.5040 0.0000 1 584 55 55 THR CA C 59.7950 0.0000 1 585 55 55 THR CB C 71.8660 0.0000 1 586 55 55 THR CG2 C 22.0290 0.0000 1 587 55 55 THR N N 109.9580 0.0000 1 588 56 56 VAL H H 8.6250 0.0000 1 589 56 56 VAL HA H 3.4850 0.0000 1 590 56 56 VAL HB H 2.2360 0.0000 1 591 56 56 VAL HG1 H 0.9770 0.0000 2 592 56 56 VAL HG2 H 0.8140 0.0000 2 593 56 56 VAL C C 178.2379 0.0000 1 594 56 56 VAL CA C 66.7680 0.0000 1 595 56 56 VAL CB C 31.7680 0.0000 1 596 56 56 VAL CG1 C 21.8240 0.0000 2 597 56 56 VAL CG2 C 21.8240 0.0000 2 598 56 56 VAL N N 120.2590 0.0000 1 599 57 57 GLN H H 8.4300 0.0000 1 600 57 57 GLN HA H 4.1770 0.0000 1 601 57 57 GLN HB2 H 2.1850 0.0000 2 602 57 57 GLN HB3 H 1.9680 0.0000 2 603 57 57 GLN HG2 H 2.3150 0.0000 2 604 57 57 GLN C C 177.8367 0.0000 1 605 57 57 GLN CA C 58.3890 0.0000 1 606 57 57 GLN CB C 28.9930 0.0000 1 607 57 57 GLN CG C 33.3720 0.0000 1 608 57 57 GLN N N 117.5570 0.0000 1 609 58 58 ASN H H 7.8900 0.0000 1 610 58 58 ASN HA H 4.6460 0.0000 1 611 58 58 ASN HB2 H 2.8530 0.0000 2 612 58 58 ASN HB3 H 2.7400 0.0000 2 613 58 58 ASN HD21 H 7.4440 0.0000 2 614 58 58 ASN HD22 H 6.8380 0.0000 2 615 58 58 ASN C C 176.3564 0.0000 1 616 58 58 ASN CA C 54.3610 0.0000 1 617 58 58 ASN CB C 38.5510 0.0000 1 618 58 58 ASN N N 117.2560 0.0000 1 619 58 58 ASN ND2 N 112.2530 0.0000 1 620 59 59 CYS H H 7.6100 0.0000 1 621 59 59 CYS HA H 4.4040 0.0000 1 622 59 59 CYS HB2 H 2.8100 0.0000 2 623 59 59 CYS C C 172.9468 0.0000 1 624 59 59 CYS CA C 59.9400 0.0000 1 625 59 59 CYS CB C 28.4810 0.0000 1 626 59 59 CYS N N 115.5230 0.0000 1 627 60 60 ASP H H 7.9690 0.0000 1 628 60 60 ASP HA H 4.4630 0.0000 1 629 60 60 ASP HB2 H 2.9360 0.0000 2 630 60 60 ASP HB3 H 2.6680 0.0000 2 631 60 60 ASP C C 176.1160 0.0000 1 632 60 60 ASP CA C 55.3940 0.0000 1 633 60 60 ASP CB C 39.5400 0.0000 1 634 60 60 ASP N N 118.0910 0.0000 1 635 61 61 LEU H H 7.7190 0.0000 1 636 61 61 LEU HA H 3.8050 0.0000 1 637 61 61 LEU HB2 H 1.4840 0.0000 2 638 61 61 LEU HB3 H 1.3470 0.0000 2 639 61 61 LEU HG H 1.4320 0.0000 1 640 61 61 LEU HD1 H 0.6150 0.0000 2 641 61 61 LEU HD2 H 0.2720 0.0000 2 642 61 61 LEU C C 176.7440 0.0000 1 643 61 61 LEU CA C 56.3550 0.0000 1 644 61 61 LEU CB C 41.6000 0.0000 1 645 61 61 LEU CG C 26.8130 0.0000 1 646 61 61 LEU CD1 C 25.6540 0.0000 2 647 61 61 LEU CD2 C 22.5560 0.0000 2 648 61 61 LEU N N 116.3460 0.0000 1 649 62 62 ASP H H 8.2450 0.0000 1 650 62 62 ASP HA H 4.5460 0.0000 1 651 62 62 ASP HB2 H 2.6500 0.0000 2 652 62 62 ASP HB3 H 2.8530 0.0000 2 653 62 62 ASP C C 176.4978 0.0000 1 654 62 62 ASP CA C 54.2040 0.0000 1 655 62 62 ASP CB C 40.6200 0.0000 1 656 62 62 ASP N N 116.8850 0.0000 1 657 63 63 GLN H H 7.9630 0.0000 1 658 63 63 GLN HA H 4.3840 0.0000 1 659 63 63 GLN HB2 H 2.1020 0.0000 2 660 63 63 GLN HB3 H 2.3640 0.0000 2 661 63 63 GLN HG2 H 2.3850 0.0000 2 662 63 63 GLN HG3 H 2.4320 0.0000 2 663 63 63 GLN CA C 56.3450 0.0000 1 664 63 63 GLN CB C 29.3000 0.0000 1 665 63 63 GLN CG C 34.1160 0.0000 1 666 63 63 GLN N N 117.0830 0.0000 1 667 64 64 GLN H H 8.0200 0.0000 1 668 64 64 GLN HA H 4.4630 0.0000 1 669 64 64 GLN HB2 H 1.9910 0.0000 2 670 64 64 GLN HB3 H 2.2320 0.0000 2 671 64 64 GLN HG2 H 2.3280 0.0000 2 672 64 64 GLN HG3 H 2.2270 0.0000 2 673 64 64 GLN C C 175.6715 0.0000 1 674 64 64 GLN CA C 55.7290 0.0000 1 675 64 64 GLN CB C 29.8000 0.0000 1 676 64 64 GLN CG C 34.0320 0.0000 1 677 64 64 GLN N N 117.3550 0.0000 1 678 65 65 SEP H H 8.6740 0.0000 1 679 65 65 SEP C C 173.4499 0.0000 1 680 65 65 SEP N N 116.0610 0.0000 1 681 65 65 SEP CA C 57.7260 0.0000 1 682 65 65 SEP CB C 65.9960 0.0000 1 683 65 65 SEP HA H 4.5720 0.0000 1 684 65 65 SEP HB2 H 3.9820 0.0000 2 685 65 65 SEP HB3 H 4.0280 0.0000 2 686 66 66 ILE H H 8.0600 0.0000 1 687 66 66 ILE HA H 4.6320 0.0000 1 688 66 66 ILE HB H 1.7540 0.0000 1 689 66 66 ILE HG12 H 1.0820 0.0000 2 690 66 66 ILE HG13 H 1.3850 0.0000 2 691 66 66 ILE HG2 H 0.5420 0.0000 1 692 66 66 ILE HD1 H 0.7220 0.0000 1 693 66 66 ILE C C 174.5691 0.0000 1 694 66 66 ILE CA C 60.2520 0.0000 1 695 66 66 ILE CB C 40.8280 0.0000 1 696 66 66 ILE CG1 C 27.7780 0.0000 1 697 66 66 ILE CG2 C 17.8310 0.0000 1 698 66 66 ILE CD1 C 13.3360 0.0000 1 699 66 66 ILE N N 120.8230 0.0000 1 700 67 67 VAL H H 8.6720 0.0000 1 701 67 67 VAL HA H 4.3970 0.0000 1 702 67 67 VAL HB H 2.0080 0.0000 1 703 67 67 VAL HG1 H 0.9160 0.0000 2 704 67 67 VAL HG2 H 0.8310 0.0000 2 705 67 67 VAL C C 174.2283 0.0000 1 706 67 67 VAL CA C 62.1530 0.0000 1 707 67 67 VAL CB C 33.0920 0.0000 1 708 67 67 VAL CG1 C 22.3520 0.0000 2 709 67 67 VAL CG2 C 22.3520 0.0000 2 710 67 67 VAL N N 124.9500 0.0000 1 711 68 68 HIS H H 8.9130 0.0000 1 712 68 68 HIS HA H 5.0280 0.0000 1 713 68 68 HIS HB2 H 3.1480 0.0000 2 714 68 68 HIS HB3 H 2.9980 0.0000 2 715 68 68 HIS HD2 H 7.1160 0.0000 1 716 68 68 HIS HE1 H 7.7240 0.0000 1 717 68 68 HIS C C 174.4137 0.0000 1 718 68 68 HIS CA C 55.9030 0.0000 1 719 68 68 HIS CB C 32.3810 0.0000 1 720 68 68 HIS CD2 C 118.7460 0.0000 1 721 68 68 HIS CE1 C 137.9170 0.0000 1 722 68 68 HIS N N 127.6420 0.0000 1 723 68 68 HIS ND1 N 235.1261 0.0000 1 724 68 68 HIS NE2 N 176.4721 0.0000 1 725 69 69 ILE H H 8.9600 0.0000 1 726 69 69 ILE HA H 5.3060 0.0000 1 727 69 69 ILE HB H 1.8310 0.0000 1 728 69 69 ILE HG12 H 1.7140 0.0000 2 729 69 69 ILE HG13 H 1.2700 0.0000 2 730 69 69 ILE HG2 H 0.9410 0.0000 1 731 69 69 ILE HD1 H 0.7830 0.0000 1 732 69 69 ILE C C 174.4405 0.0000 1 733 69 69 ILE CA C 59.9800 0.0000 1 734 69 69 ILE CB C 38.9950 0.0000 1 735 69 69 ILE CG1 C 28.2600 0.0000 1 736 69 69 ILE CG2 C 19.0760 0.0000 1 737 69 69 ILE CD1 C 13.6700 0.0000 1 738 69 69 ILE N N 123.7430 0.0000 1 739 70 70 VAL H H 8.7100 0.0000 1 740 70 70 VAL HA H 4.6890 0.0000 1 741 70 70 VAL HB H 1.9550 0.0000 1 742 70 70 VAL HG1 H 0.7830 0.0000 2 743 70 70 VAL HG2 H 0.7350 0.0000 2 744 70 70 VAL C C 174.7866 0.0000 1 745 70 70 VAL CA C 58.8160 0.0000 1 746 70 70 VAL CB C 35.4250 0.0000 1 747 70 70 VAL CG1 C 21.5090 0.0000 2 748 70 70 VAL CG2 C 19.6620 0.0000 2 749 70 70 VAL N N 121.7130 0.0000 1 750 71 71 GLN H H 8.5270 0.0000 1 751 71 71 GLN HA H 4.8870 0.0000 1 752 71 71 GLN HB2 H 1.8380 0.0000 2 753 71 71 GLN HB3 H 2.1160 0.0000 2 754 71 71 GLN HG2 H 2.1960 0.0000 2 755 71 71 GLN HG3 H 2.4230 0.0000 2 756 71 71 GLN HE21 H 7.5850 0.0000 2 757 71 71 GLN HE22 H 6.8660 0.0000 2 758 71 71 GLN C C 175.7578 0.0000 1 759 71 71 GLN CA C 54.8000 0.0000 1 760 71 71 GLN CB C 30.5890 0.0000 1 761 71 71 GLN CG C 34.0820 0.0000 1 762 71 71 GLN N N 123.8500 0.0000 1 763 71 71 GLN NE2 N 109.3900 0.0000 1 764 72 72 ARG H H 8.8020 0.0000 1 765 72 72 ARG HA H 4.5490 0.0000 1 766 72 72 ARG HB2 H 1.7420 0.0000 2 767 72 72 ARG HG2 H 1.5650 0.0000 2 768 72 72 ARG CA C 54.2000 0.0000 1 769 72 72 ARG CB C 30.5890 0.0000 1 770 72 72 ARG N N 126.6390 0.0000 1 771 73 73 PRO HA H 4.4210 0.0000 1 772 73 73 PRO HB2 H 2.2560 0.0000 2 773 73 73 PRO HB3 H 1.8460 0.0000 2 774 73 73 PRO HG2 H 1.9680 0.0000 2 775 73 73 PRO HD2 H 3.5940 0.0000 2 776 73 73 PRO HD3 H 3.7470 0.0000 2 777 73 73 PRO C C 175.7578 0.0000 1 778 73 73 PRO CA C 63.2030 0.0000 1 779 73 73 PRO CB C 32.0260 0.0000 1 780 73 73 PRO CG C 27.3740 0.0000 1 781 73 73 PRO CD C 50.7090 0.0000 1 782 74 74 TRP H H 8.2240 0.0000 1 783 74 74 TRP HA H 4.6410 0.0000 1 784 74 74 TRP HB2 H 3.2380 0.0000 2 785 74 74 TRP HD1 H 7.2660 0.0000 1 786 74 74 TRP HE1 H 10.1230 0.0000 1 787 74 74 TRP HE3 H 7.6230 0.0000 1 788 74 74 TRP HZ2 H 7.4880 0.0000 1 789 74 74 TRP HZ3 H 7.1190 0.0000 1 790 74 74 TRP HH2 H 7.2140 0.0000 1 791 74 74 TRP C C 175.6668 0.0000 1 792 74 74 TRP CA C 57.2000 0.0000 1 793 74 74 TRP CB C 29.9660 0.0000 1 794 74 74 TRP CD1 C 127.3150 0.0000 1 795 74 74 TRP CE3 C 121.0440 0.0000 1 796 74 74 TRP CZ2 C 114.5940 0.0000 1 797 74 74 TRP CZ3 C 122.0060 0.0000 1 798 74 74 TRP CH2 C 124.6800 0.0000 1 799 74 74 TRP N N 122.2240 0.0000 1 800 74 74 TRP NE1 N 129.4870 0.0000 1 801 75 75 ARG H H 7.9060 0.0000 1 802 75 75 ARG HA H 4.1800 0.0000 1 803 75 75 ARG HB2 H 1.5690 0.0000 2 804 75 75 ARG HB3 H 1.7050 0.0000 2 805 75 75 ARG HG2 H 1.3770 0.0000 2 806 75 75 ARG HD2 H 3.0630 0.0000 2 807 75 75 ARG C C 174.4594 0.0000 1 808 75 75 ARG CA C 55.7870 0.0000 1 809 75 75 ARG CB C 31.1980 0.0000 1 810 75 75 ARG CG C 26.6410 0.0000 1 811 75 75 ARG CD C 43.4130 0.0000 1 812 75 75 ARG N N 123.7700 0.0000 1 813 76 76 LYS H H 7.7870 0.0000 1 814 76 76 LYS HA H 3.9980 0.0000 1 815 76 76 LYS HB2 H 1.6290 0.0000 2 816 76 76 LYS HB3 H 1.7250 0.0000 2 817 76 76 LYS HG2 H 1.3310 0.0000 2 818 76 76 LYS HD2 H 1.6450 0.0000 2 819 76 76 LYS HE2 H 2.9440 0.0000 2 820 76 76 LYS CA C 57.8800 0.0000 1 821 76 76 LYS CB C 33.6380 0.0000 1 822 76 76 LYS CG C 24.7200 0.0000 1 823 76 76 LYS CD C 29.0700 0.0000 1 824 76 76 LYS CE C 41.9900 0.0000 1 825 76 76 LYS N N 128.0060 0.0000 1 stop_ save_