data_16893 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MDM4 binds ligands via an induced fit mechanism in which disordered regions become structured ; _BMRB_accession_number 16893 _BMRB_flat_file_name bmr16893.str _Entry_type original _Submission_date 2010-04-22 _Accession_date 2010-04-22 _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 Sanchez Maria C. . 2 Renshaw Jonathan G. . 3 Davies Gareth O. . 4 Barlow Paul N. . 5 Vogtherr Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 66 "13C chemical shifts" 215 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-28 update BMRB 'Complete entry citation' 2010-06-16 original author 'Original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16894 'MDM4-nutlin3 complex' 16900 'MDM4-p53 complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'MDM4 binds ligands via a mechanism in which disordered regions become structured.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20515689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanchez Maria C. . 2 Renshaw Jonathan G. . 3 Davies Gareth . . 4 Barlow Paul N. . 5 Vogtherr Martin . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 584 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3035 _Page_last 3041 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MDM4 N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MDM4 $MDM4_N-terminal_domain 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_MDM4_N-terminal_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'MDM4 N-terminal domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSHMDSASRISPGQINQVRP KLPLLKILHAAGAQGEMFTV KEVMHYLGQYIMVKQLYDQQ EQHMVYCGGDLLGELLGRQS FSVKDPSPLYDMLRKNLVTL AT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 10 GLY 2 11 SER 3 12 HIS 4 13 MET 5 14 ASP 6 15 SER 7 16 ALA 8 17 SER 9 18 ARG 10 19 ILE 11 20 SER 12 21 PRO 13 22 GLY 14 23 GLN 15 24 ILE 16 25 ASN 17 26 GLN 18 27 VAL 19 28 ARG 20 29 PRO 21 30 LYS 22 31 LEU 23 32 PRO 24 33 LEU 25 34 LEU 26 35 LYS 27 36 ILE 28 37 LEU 29 38 HIS 30 39 ALA 31 40 ALA 32 41 GLY 33 42 ALA 34 43 GLN 35 44 GLY 36 45 GLU 37 46 MET 38 47 PHE 39 48 THR 40 49 VAL 41 50 LYS 42 51 GLU 43 52 VAL 44 53 MET 45 54 HIS 46 55 TYR 47 56 LEU 48 57 GLY 49 58 GLN 50 59 TYR 51 60 ILE 52 61 MET 53 62 VAL 54 63 LYS 55 64 GLN 56 65 LEU 57 66 TYR 58 67 ASP 59 68 GLN 60 69 GLN 61 70 GLU 62 71 GLN 63 72 HIS 64 73 MET 65 74 VAL 66 75 TYR 67 76 CYS 68 77 GLY 69 78 GLY 70 79 ASP 71 80 LEU 72 81 LEU 73 82 GLY 74 83 GLU 75 84 LEU 76 85 LEU 77 86 GLY 78 87 ARG 79 88 GLN 80 89 SER 81 90 PHE 82 91 SER 83 92 VAL 84 93 LYS 85 94 ASP 86 95 PRO 87 96 SER 88 97 PRO 89 98 LEU 90 99 TYR 91 100 ASP 92 101 MET 93 102 LEU 94 103 ARG 95 104 LYS 96 105 ASN 97 106 LEU 98 107 VAL 99 108 THR 100 109 LEU 101 110 ALA 102 111 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 16894 MDM4_N-terminal_domain 100.00 102 100.00 100.00 1.18e-67 BMRB 16900 MDM4_N-terminal_domain 100.00 102 100.00 100.00 1.18e-67 PDB 2VYR "Structure Of Human Mdm4 N-terminal Domain Bound To A Single Domain Antibody" 94.12 101 98.96 98.96 3.46e-62 PDB 3DAB "Structure Of The Human Mdmx Protein Bound To The P53 Tumor Suppressor Transactivation Domain" 87.25 90 100.00 100.00 3.96e-57 PDB 3FDO "Structure Of Human Mdmx In Complex With High Affinity Peptide" 87.25 90 100.00 100.00 3.96e-57 PDB 3FE7 "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-Trp-Glu-Ac3c-Leu-Nh2 At 1.35a" 96.08 100 100.00 100.00 3.97e-64 PDB 3FEA "Crystal Structure Of Hdmx Bound To The P53-Peptidomimetic Ac-Phe-Met-Aib-Pmp-6-Cl-Trp-Glu-Ac3c-Leu-Nh2 At 1.33a" 96.08 100 100.00 100.00 3.97e-64 PDB 3JZO "Human Mdmx Liganded With A 12mer Peptide (Pdi)" 87.25 89 100.00 100.00 3.64e-57 PDB 3JZP "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdi6w)" 87.25 89 100.00 100.00 3.64e-57 PDB 3JZQ "Human Mdmx Liganded With A 12mer Peptide Inhibitor (Pdiq)" 87.25 89 100.00 100.00 3.64e-57 PDB 3LBJ "Structure Of Human Mdmx Protein In Complex With A Small Molecule Inhibitor" 87.25 90 100.00 100.00 3.88e-57 PDB 3U15 "Structure Of Hdmx With Dimer Inducing Indolyl Hydantoin Ro-2443" 96.08 100 100.00 100.00 3.97e-64 PDB 4RXZ "Crystal Structure Of Mdmx Phosporylated Tyr99 In Complex With A 12-mer Peptide" 83.33 85 98.82 98.82 4.67e-53 DBJ BAD96948 "mouse double minute 4 homolog [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 DBJ BAG64634 "unnamed protein product [Homo sapiens]" 99.02 127 97.03 97.03 2.50e-64 DBJ BAG65468 "unnamed protein product [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 DBJ BAK62829 "Mdm4 protein [Pan troglodytes]" 99.02 490 97.03 97.03 1.21e-62 EMBL CAE45961 "hypothetical protein [Homo sapiens]" 99.02 153 97.03 97.03 7.05e-64 EMBL CAH18300 "hypothetical protein [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 GB AAH67299 "Mdm4 p53 binding protein homolog (mouse) [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 GB AAI05107 "MDM4 protein [Homo sapiens]" 99.02 440 97.03 97.03 7.18e-63 GB AAO13494 "Mdm4, transformed 3T3 cell double minute 4, p53 binding protein (mouse) [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 GB AGJ70143 "Mdm4 p53 binding protein transcript variant B [Homo sapiens]" 99.02 172 97.03 97.03 1.67e-64 GB AGZ93683 "MDM4 protein variant G [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 REF NP_001191100 "protein Mdm4 isoform 2 [Homo sapiens]" 99.02 440 97.03 97.03 7.18e-63 REF NP_001265445 "protein Mdm4 isoform 4 [Homo sapiens]" 99.02 140 97.03 97.03 3.73e-64 REF NP_001265447 "protein Mdm4 isoform 6 [Homo sapiens]" 99.02 116 97.03 97.03 2.49e-64 REF NP_001267305 "protein Mdm4 [Pan troglodytes]" 99.02 490 97.03 97.03 1.21e-62 REF NP_002384 "protein Mdm4 isoform 1 [Homo sapiens]" 99.02 490 97.03 97.03 1.21e-62 SP O15151 "RecName: Full=Protein Mdm4; AltName: Full=Double minute 4 protein; AltName: Full=Mdm2-like p53-binding protein; AltName: Full=P" 99.02 490 97.03 97.03 1.21e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MDM4_N-terminal_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $MDM4_N-terminal_domain 'recombinant technology' . Escherichia coli BL21 DE3 pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MDM4_N-terminal_domain 0.1 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' TCEP 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' BisTris 50 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 99 % 'natural abundance' DMSO 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' 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 MDM4 _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 14 5 ASP H H 8.169 0.020 1 2 14 5 ASP C C 175.966 0.3 1 3 14 5 ASP CA C 53.949 0.3 1 4 14 5 ASP CB C 40.823 0.3 1 5 14 5 ASP N N 122.094 0.3 1 6 15 6 SER H H 8.097 0.020 1 7 15 6 SER CA C 58.419 0.3 1 8 15 6 SER CB C 62.947 0.3 1 9 15 6 SER N N 116.621 0.3 1 10 16 7 ALA H H 8.109 0.020 1 11 16 7 ALA C C 177.455 0.3 1 12 16 7 ALA CA C 52.378 0.3 1 13 16 7 ALA CB C 18.366 0.3 1 14 16 7 ALA N N 125.501 0.3 1 15 17 8 SER H H 7.902 0.020 1 16 17 8 SER C C 173.919 0.3 1 17 17 8 SER CA C 58.103 0.3 1 18 17 8 SER CB C 62.939 0.3 1 19 17 8 SER N N 114.23 0.3 1 20 18 9 ARG H H 7.931 0.020 1 21 18 9 ARG C C 175.383 0.3 1 22 18 9 ARG CA C 55.461 0.3 1 23 18 9 ARG CB C 30.261 0.3 1 24 18 9 ARG N N 122.544 0.3 1 25 19 10 ILE H H 7.865 0.020 1 26 19 10 ILE C C 175.203 0.3 1 27 19 10 ILE CA C 60.211 0.3 1 28 19 10 ILE CB C 37.821 0.3 1 29 19 10 ILE N N 121.495 0.3 1 30 20 11 SER H H 8.133 0.020 1 31 20 11 SER CA C 55.517 0.3 1 32 20 11 SER CB C 62.824 0.3 1 33 20 11 SER N N 121.209 0.3 1 34 21 12 PRO C C 176.931 0.3 1 35 21 12 PRO CA C 63.288 0.3 1 36 21 12 PRO CB C 30.929 0.3 1 37 22 13 GLY H H 8.218 0.020 1 38 22 13 GLY C C 173.612 0.3 1 39 22 13 GLY CA C 44.599 0.3 1 40 22 13 GLY N N 108.47 0.3 1 41 23 14 GLN H H 7.857 0.020 1 42 23 14 GLN C C 175.587 0.3 1 43 23 14 GLN CA C 55.414 0.3 1 44 23 14 GLN CB C 29.039 0.3 1 45 23 14 GLN N N 119.811 0.3 1 46 24 15 ILE H H 7.973 0.020 1 47 24 15 ILE C C 175.128 0.3 1 48 24 15 ILE CA C 60.632 0.3 1 49 24 15 ILE CB C 38.233 0.3 1 50 24 15 ILE N N 120.837 0.3 1 51 25 16 ASN H H 8.234 0.020 1 52 25 16 ASN C C 174.27 0.3 1 53 25 16 ASN CA C 52.947 0.3 1 54 25 16 ASN CB C 38.488 0.3 1 55 25 16 ASN N N 121.578 0.3 1 56 26 17 GLN H H 8.091 0.020 1 57 26 17 GLN C C 174.709 0.3 1 58 26 17 GLN CA C 55.026 0.3 1 59 26 17 GLN CB C 31.151 0.3 1 60 26 17 GLN N N 119.561 0.3 1 61 27 18 VAL H H 9.282 0.020 1 62 27 18 VAL C C 173.216 0.3 1 63 27 18 VAL CA C 58.503 0.3 1 64 27 18 VAL CB C 34.628 0.3 1 65 27 18 VAL N N 115.167 0.3 1 66 28 19 ARG H H 8.733 0.020 1 67 28 19 ARG CA C 51.909 0.3 1 68 28 19 ARG CB C 32.307 0.3 1 69 28 19 ARG N N 122.603 0.3 1 70 29 20 PRO C C 175.777 0.3 1 71 29 20 PRO CA C 61.391 0.3 1 72 29 20 PRO CB C 31.87 0.3 1 73 30 21 LYS H H 8.249 0.020 1 74 30 21 LYS C C 176.786 0.3 1 75 30 21 LYS CA C 56.542 0.3 1 76 30 21 LYS CB C 33.529 0.3 1 77 30 21 LYS N N 121.241 0.3 1 78 31 22 LEU H H 8.454 0.020 1 79 31 22 LEU CA C 59.351 0.3 1 80 31 22 LEU CB C 39.044 0.3 1 81 31 22 LEU N N 122.106 0.3 1 82 32 23 PRO C C 177.612 0.3 1 83 33 24 LEU H H 6.475 0.020 1 84 33 24 LEU C C 177.088 0.3 1 85 33 24 LEU CA C 55.367 0.3 1 86 33 24 LEU CB C 40.686 0.3 1 87 33 24 LEU N N 113.758 0.3 1 88 34 25 LEU H H 8.258 0.020 1 89 34 25 LEU C C 176.936 0.3 1 90 34 25 LEU CA C 57.359 0.3 1 91 34 25 LEU CB C 40.823 0.3 1 92 34 25 LEU N N 122.267 0.3 1 93 35 26 LYS H H 7.898 0.020 1 94 35 26 LYS C C 179.643 0.3 1 95 35 26 LYS CA C 59.244 0.3 1 96 35 26 LYS CB C 31.291 0.3 1 97 35 26 LYS N N 115.766 0.3 1 98 36 27 ILE H H 6.626 0.020 1 99 36 27 ILE C C 175.845 0.3 1 100 36 27 ILE CA C 63.541 0.3 1 101 36 27 ILE CB C 36.492 0.3 1 102 36 27 ILE N N 120.681 0.3 1 103 37 28 LEU H H 7.537 0.020 1 104 37 28 LEU C C 179.574 0.3 1 105 37 28 LEU CA C 57.014 0.3 1 106 37 28 LEU CB C 38.505 0.3 1 107 37 28 LEU N N 117.534 0.3 1 108 38 29 HIS H H 8.843 0.020 1 109 38 29 HIS C C 179.278 0.3 1 110 38 29 HIS CA C 56.552 0.3 1 111 38 29 HIS CB C 29.483 0.3 1 112 38 29 HIS N N 118.315 0.3 1 113 39 30 ALA H H 7.848 0.020 1 114 39 30 ALA C C 178.046 0.3 1 115 39 30 ALA CA C 54.228 0.3 1 116 39 30 ALA CB C 16.92 0.3 1 117 39 30 ALA N N 124.613 0.3 1 118 40 31 ALA H H 7.514 0.020 1 119 40 31 ALA C C 175.571 0.3 1 120 40 31 ALA CA C 51.192 0.3 1 121 40 31 ALA CB C 20.256 0.3 1 122 40 31 ALA N N 118.671 0.3 1 123 41 32 GLY H H 7.545 0.020 1 124 41 32 GLY C C 173.829 0.3 1 125 41 32 GLY CA C 44.059 0.3 1 126 41 32 GLY N N 104.531 0.3 1 127 42 33 ALA H H 7.45 0.020 1 128 42 33 ALA C C 175.399 0.3 1 129 42 33 ALA CA C 51.856 0.3 1 130 42 33 ALA CB C 18.699 0.3 1 131 42 33 ALA N N 124.155 0.3 1 132 43 34 GLN H H 8.427 0.020 1 133 43 34 GLN C C 174.913 0.3 1 134 43 34 GLN CA C 53.754 0.3 1 135 43 34 GLN CB C 31.484 0.3 1 136 43 34 GLN N N 118.232 0.3 1 137 44 35 GLY H H 8.413 0.020 1 138 44 35 GLY C C 173.552 0.3 1 139 44 35 GLY CA C 43.756 0.3 1 140 44 35 GLY N N 108.728 0.3 1 141 45 36 GLU H H 8.16 0.020 1 142 45 36 GLU C C 173.52 0.3 1 143 45 36 GLU CA C 55.983 0.3 1 144 45 36 GLU CB C 32.263 0.3 1 145 45 36 GLU N N 115.178 0.3 1 146 46 37 MET H H 6.721 0.020 1 147 46 37 MET C C 174.037 0.3 1 148 46 37 MET CA C 53.326 0.3 1 149 46 37 MET CB C 34.82 0.3 1 150 46 37 MET N N 116.107 0.3 1 151 47 38 PHE H H 8.465 0.020 1 152 47 38 PHE C C 175.152 0.3 1 153 47 38 PHE CA C 56.471 0.3 1 154 47 38 PHE CB C 46.048 0.3 1 155 47 38 PHE N N 119.307 0.3 1 156 48 39 THR H H 9.085 0.020 1 157 48 39 THR C C 175.908 0.3 1 158 48 39 THR CA C 60.254 0.3 1 159 48 39 THR CB C 70.132 0.3 1 160 48 39 THR N N 111.829 0.3 1 161 49 40 VAL H H 8.953 0.020 1 162 49 40 VAL C C 177.094 0.3 1 163 49 40 VAL CA C 67.503 0.3 1 164 49 40 VAL CB C 30.321 0.3 1 165 49 40 VAL N N 122.421 0.3 1 166 50 41 LYS H H 8.052 0.020 1 167 50 41 LYS C C 179.409 0.3 1 168 50 41 LYS CA C 59.464 0.3 1 169 50 41 LYS CB C 31.744 0.3 1 170 50 41 LYS N N 118.904 0.3 1 171 51 42 GLU H H 7.79 0.020 1 172 51 42 GLU C C 178.102 0.3 1 173 51 42 GLU CA C 58.955 0.3 1 174 51 42 GLU CB C 30.595 0.3 1 175 51 42 GLU N N 120.402 0.3 1 176 52 43 VAL H H 8.237 0.020 1 177 52 43 VAL C C 177.14 0.3 1 178 52 43 VAL CA C 67.083 0.3 1 179 52 43 VAL CB C 30.373 0.3 1 180 52 43 VAL N N 119.701 0.3 1 181 53 44 MET H H 8.128 0.020 1 182 53 44 MET C C 179.194 0.3 1 183 53 44 MET CA C 56.647 0.3 1 184 53 44 MET CB C 29.087 0.3 1 185 53 44 MET N N 115.659 0.3 1 186 54 45 HIS H H 8.085 0.020 1 187 54 45 HIS C C 177.973 0.3 1 188 54 45 HIS CA C 59.304 0.3 1 189 54 45 HIS N N 121.751 0.3 1 190 55 46 TYR H H 8.479 0.020 1 191 55 46 TYR CA C 62.946 0.3 1 192 55 46 TYR CB C 38.155 0.3 1 193 55 46 TYR N N 118.412 0.3 1 194 56 47 LEU C C 178.116 0.3 1 195 56 47 LEU CA C 57.643 0.3 1 196 57 48 GLY H H 7.663 0.020 1 197 57 48 GLY C C 176.421 0.3 1 198 57 48 GLY CA C 46.654 0.3 1 199 57 48 GLY N N 105.294 0.3 1 200 58 49 GLN H H 7.775 0.020 1 201 58 49 GLN C C 177.542 0.3 1 202 58 49 GLN CA C 57.738 0.3 1 203 58 49 GLN CB C 28.149 0.3 1 204 58 49 GLN N N 121.094 0.3 1 205 59 50 TYR H H 8.486 0.020 1 206 59 50 TYR CA C 61.77 0.3 1 207 59 50 TYR CB C 37.821 0.3 1 208 59 50 TYR N N 121.645 0.3 1 209 60 51 ILE C C 176.594 0.3 1 210 60 51 ILE CA C 65.138 0.3 1 211 60 51 ILE CB C 37.821 0.3 1 212 61 52 MET H H 7.609 0.020 1 213 61 52 MET CA C 59.067 0.3 1 214 61 52 MET CB C 32.707 0.3 1 215 61 52 MET N N 116.903 0.3 1 216 62 53 VAL CA C 65.328 0.3 1 217 62 53 VAL CB C 30.929 0.3 1 218 63 54 LYS C C 174.338 0.3 1 219 64 55 GLN H H 7.522 0.020 1 220 64 55 GLN CA C 55.983 0.3 1 221 64 55 GLN CB C 25.37 0.3 1 222 64 55 GLN N N 115.842 0.3 1 223 65 56 LEU CA C 54.465 0.3 1 224 65 56 LEU CB C 41.49 0.3 1 225 66 57 TYR C C 175.3 0.3 1 226 67 58 ASP H H 8.207 0.020 1 227 67 58 ASP CA C 53.152 0.3 1 228 67 58 ASP N N 126.525 0.3 1 229 68 59 GLN CA C 58.45 0.3 1 230 68 59 GLN CB C 27.758 0.3 1 231 69 60 GLN CA C 56.315 0.3 1 232 69 60 GLN CB C 29.087 0.3 1 233 70 61 GLU C C 175.243 0.3 1 234 71 62 GLN H H 8.065 0.020 1 235 71 62 GLN CA C 58.023 0.3 1 236 71 62 GLN N N 119.799 0.3 1 237 72 63 HIS CA C 54.987 0.3 1 238 72 63 HIS CB C 30.817 0.3 1 239 73 64 MET CA C 52.163 0.3 1 240 73 64 MET CB C 30.15 0.3 1 241 74 65 VAL CA C 60.679 0.3 1 242 74 65 VAL CB C 31.484 0.3 1 243 75 66 TYR C C 176.126 0.3 1 244 75 66 TYR CA C 57.406 0.3 1 245 76 67 CYS H H 8.184 0.020 1 246 76 67 CYS CA C 56.322 0.3 1 247 76 67 CYS CB C 29.261 0.3 1 248 76 67 CYS N N 117.1 0.3 1 249 77 68 GLY CA C 46.354 0.3 1 250 78 69 GLY C C 172.332 0.3 1 251 78 69 GLY CA C 44.883 0.3 1 252 79 70 ASP H H 7.627 0.020 1 253 79 70 ASP CA C 52.426 0.3 1 254 79 70 ASP CB C 46.16 0.3 1 255 79 70 ASP N N 120.272 0.3 1 256 80 71 LEU C C 178.501 0.3 1 257 80 71 LEU CA C 57.691 0.3 1 258 80 71 LEU CB C 41.824 0.3 1 259 81 72 LEU H H 9.802 0.020 1 260 81 72 LEU CA C 57.691 0.3 1 261 81 72 LEU CB C 41.713 0.3 1 262 81 72 LEU N N 119.118 0.3 1 263 82 73 GLY C C 176.213 0.3 1 264 82 73 GLY CA C 47.169 0.3 1 265 83 74 GLU H H 7.385 0.020 1 266 83 74 GLU C C 178.517 0.3 1 267 83 74 GLU CA C 58.121 0.3 1 268 83 74 GLU CB C 28.816 0.3 1 269 83 74 GLU N N 122.219 0.3 1 270 84 75 LEU H H 7.618 0.020 1 271 84 75 LEU C C 178.366 0.3 1 272 84 75 LEU CA C 56.505 0.3 1 273 84 75 LEU CB C 41.601 0.3 1 274 84 75 LEU N N 119.012 0.3 1 275 85 76 LEU H H 7.936 0.020 1 276 85 76 LEU C C 177.262 0.3 1 277 85 76 LEU CA C 55.215 0.3 1 278 85 76 LEU CB C 43.158 0.3 1 279 85 76 LEU N N 115.766 0.3 1 280 86 77 GLY H H 7.85 0.020 1 281 86 77 GLY CA C 45.547 0.3 1 282 86 77 GLY N N 108.32 0.3 1 283 95 86 PRO C C 176.637 0.3 1 284 95 86 PRO CA C 62.599 0.3 1 285 95 86 PRO CB C 31.151 0.3 1 286 96 87 SER H H 8.037 0.020 1 287 96 87 SER CA C 63.472 0.3 1 288 96 87 SER CB C 60.946 0.3 1 289 96 87 SER N N 119.273 0.3 1 290 97 88 PRO C C 177.876 0.3 1 291 97 88 PRO CA C 64.845 0.3 1 292 98 89 LEU H H 7.1 0.020 1 293 98 89 LEU C C 177.648 0.3 1 294 98 89 LEU CA C 56.695 0.3 1 295 98 89 LEU CB C 40.823 0.3 1 296 98 89 LEU N N 115.579 0.3 1 297 99 90 TYR H H 7.442 0.020 1 298 99 90 TYR C C 177.974 0.3 1 299 99 90 TYR CA C 60.822 0.3 1 300 99 90 TYR CB C 36.703 0.3 1 301 99 90 TYR N N 118.938 0.3 1 302 100 91 ASP H H 8.097 0.020 1 303 100 91 ASP C C 177.355 0.3 1 304 100 91 ASP CA C 56.857 0.3 1 305 100 91 ASP CB C 40.267 0.3 1 306 100 91 ASP N N 119.977 0.3 1 307 101 92 MET H H 7.209 0.020 1 308 101 92 MET C C 178.953 0.3 1 309 101 92 MET CA C 58.231 0.3 1 310 101 92 MET CB C 30.484 0.3 1 311 101 92 MET N N 119.08 0.3 1 312 102 93 LEU H H 8.198 0.020 1 313 102 93 LEU C C 178.105 0.3 1 314 102 93 LEU CA C 58.023 0.3 1 315 102 93 LEU CB C 40.712 0.3 1 316 102 93 LEU N N 122.464 0.3 1 317 103 94 ARG H H 7.783 0.020 1 318 103 94 ARG C C 178.04 0.3 1 319 103 94 ARG N N 117.29 0.3 1 320 104 95 LYS H H 7.065 0.020 1 321 104 95 LYS C C 175.44 0.3 1 322 104 95 LYS CA C 56.736 0.3 1 323 104 95 LYS N N 115.012 0.3 1 324 105 96 ASN H H 7.609 0.020 1 325 105 96 ASN C C 172.157 0.3 1 326 105 96 ASN CA C 53.773 0.3 1 327 105 96 ASN CB C 41.045 0.3 1 328 105 96 ASN N N 116.842 0.3 1 329 106 97 LEU H H 7.42 0.020 1 330 106 97 LEU CA C 53.69 0.3 1 331 106 97 LEU CB C 42.491 0.3 1 332 106 97 LEU N N 119.049 0.3 1 333 108 99 THR C C 173.533 0.3 1 334 108 99 THR CA C 61.554 0.3 1 335 108 99 THR CB C 69.174 0.3 1 336 109 100 LEU H H 8.186 0.020 1 337 109 100 LEU CA C 54.276 0.3 1 338 109 100 LEU CB C 41.601 0.3 1 339 109 100 LEU N N 126.112 0.3 1 340 110 101 ALA H H 8.124 0.020 1 341 110 101 ALA CA C 51.667 0.3 1 342 110 101 ALA CB C 18.922 0.3 1 343 110 101 ALA N N 125.736 0.3 1 344 111 102 THR H H 7.539 0.020 1 345 111 102 THR CA C 62.432 0.3 1 346 111 102 THR CB C 70.285 0.3 1 347 111 102 THR N N 118.891 0.3 1 stop_ save_