data_17744 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D ssNMR structure of membrane embedded KcsA-Kv1.3 channel (Inactivated state) ; _BMRB_accession_number 17744 _BMRB_flat_file_name bmr17744.str _Entry_type original _Submission_date 2011-08-11 _Accession_date 2011-08-11 _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 Nand D. . . 2 Ader C. . . 3 Prokofyev A. . . 4 Hornig S. . . 5 'A Bonvin' M. J. . 6 Killian A. . . 7 Becker S. . . 8 Pongs O. . . 9 Baldus M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 250 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-07-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17727 'KcsA-Kv1.3 channel' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Importance of lipid-pore loop interface for potassium channel structure and function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23882077 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van der Cruijsen' Elwin A.W. . 2 Nand Deepak . . 3 Weingarth Markus . . 4 Prokofyev Alexander . . 5 Hornig Sonke . . 6 Cukkemane 'Abhishek Arun' . . 7 Bonvin 'Alexandre M J J' . . 8 Becker Stefan . . 9 Hulse Raymond E. . 10 Perozo Eduardo . . 11 Pongs Olaf . . 12 Baldus Marc . . 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 110 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13008 _Page_last 13013 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KcsA-Kv1.3 (Inactivated state)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KcsA-Kv1.3 (Inactivated state)' $KcsA-Kv1.3_(Inactivated_state) 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_KcsA-Kv1.3_(Inactivated_state) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KcsA-Kv1.3_(Inactivated_state) _Molecular_mass 9775.335 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; SALHWRAAGAATVLLVIVLL AGSYLAVLAEADDPTSGFSS IPDALWWSVETATTVGYGDL YPVTLWGRCVAVVVMVAGIT SFGLVTAALATWFV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 SER 2 23 ALA 3 24 LEU 4 25 HIS 5 26 TRP 6 27 ARG 7 28 ALA 8 29 ALA 9 30 GLY 10 31 ALA 11 32 ALA 12 33 THR 13 34 VAL 14 35 LEU 15 36 LEU 16 37 VAL 17 38 ILE 18 39 VAL 19 40 LEU 20 41 LEU 21 42 ALA 22 43 GLY 23 44 SER 24 45 TYR 25 46 LEU 26 47 ALA 27 48 VAL 28 49 LEU 29 50 ALA 30 51 GLU 31 52 ALA 32 53 ASP 33 54 ASP 34 55 PRO 35 56 THR 36 57 SER 37 58 GLY 38 59 PHE 39 60 SER 40 61 SER 41 62 ILE 42 63 PRO 43 64 ASP 44 65 ALA 45 66 LEU 46 67 TRP 47 68 TRP 48 69 SER 49 70 VAL 50 71 GLU 51 72 THR 52 73 ALA 53 74 THR 54 75 THR 55 76 VAL 56 77 GLY 57 78 TYR 58 79 GLY 59 80 ASP 60 81 LEU 61 82 TYR 62 83 PRO 63 84 VAL 64 85 THR 65 86 LEU 66 87 TRP 67 88 GLY 68 89 ARG 69 90 CYS 70 91 VAL 71 92 ALA 72 93 VAL 73 94 VAL 74 95 VAL 75 96 MET 76 97 VAL 77 98 ALA 78 99 GLY 79 100 ILE 80 101 THR 81 102 SER 82 103 PHE 83 104 GLY 84 105 LEU 85 106 VAL 86 107 THR 87 108 ALA 88 109 ALA 89 110 LEU 90 111 ALA 91 112 THR 92 113 TRP 93 114 PHE 94 115 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 17727 KcsA-Kv1.3_(Closed_state) 100.00 94 100.00 100.00 1.09e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KcsA-Kv1.3_(Inactivated_state) 'Streptomyces lividans' 1916 Bacteria . Streptomyces lividans 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 $KcsA-Kv1.3_(Inactivated_state) 'recombinant technology' . Escherichia coli M15 Plasmid pQE32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'KcsA-Kv1.3 reconstituted in Asolectin membranes pH 4), No K+.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KcsA-Kv1.3_(Inactivated_state) 5 mM '[U-100% 13C; U-100% 15N]' H2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_CHHC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_13C-13C_CHHC _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 pH 4.0 . pH temperature 243 . 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 N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_13C-13C_CHHC 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 'KcsA-Kv1.3 (Inactivated state)' _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 22 1 SER C C 175.693 0.022 1 2 22 1 SER CA C 62.737 0.102 1 3 22 1 SER CB C 63.856 0.123 1 4 22 1 SER N N 116.641 0.149 1 5 23 2 ALA CA C 55.28 0 1 6 23 2 ALA CB C 18.666 0 1 7 25 4 HIS CG C 130.84 0 1 8 25 4 HIS CD2 C 119.6 0 1 9 25 4 HIS CE1 C 136.7 0 1 10 26 5 TRP CB C 31.5 0 1 11 26 5 TRP CG C 109.73 0 1 12 26 5 TRP CD1 C 127.1 0 1 13 26 5 TRP CD2 C 127.9 0 1 14 26 5 TRP CE2 C 138.7 0 1 15 26 5 TRP CE3 C 120.4 0 1 16 26 5 TRP CZ2 C 114.1 0 1 17 26 5 TRP CZ3 C 121.4 0 1 18 26 5 TRP CH2 C 123.3 0 1 19 27 6 ARG CA C 59.621 0.112 1 20 27 6 ARG CB C 30.271 0 1 21 27 6 ARG CG C 27.253 0.081 1 22 27 6 ARG CD C 44.28 0 1 23 28 7 ALA CA C 55.255 0.015 1 24 28 7 ALA CB C 18.562 0 1 25 29 8 ALA CA C 54.539 0.095 1 26 29 8 ALA CB C 18.574 0 1 27 30 9 GLY CA C 47.386 0.051 1 28 30 9 GLY N N 105.677 0.009 1 29 31 10 ALA CA C 56.162 0.006 1 30 31 10 ALA CB C 18.526 0 1 31 32 11 ALA CA C 55.496 0.021 1 32 32 11 ALA CB C 18.562 0 1 33 33 12 THR CA C 67.076 0 1 34 33 12 THR CB C 67.799 0.063 1 35 38 17 ILE C C 177.279 0 1 36 38 17 ILE CA C 66.474 0.062 1 37 38 17 ILE CB C 37.797 0.069 1 38 38 17 ILE CG1 C 29.734 0 1 39 38 17 ILE CG2 C 17.653 0 1 40 38 17 ILE CD1 C 14.344 0 1 41 38 17 ILE N N 118.162 0.206 1 42 39 18 VAL CA C 67.404 0 1 43 39 18 VAL CB C 30.923 0 1 44 39 18 VAL N N 119.328 0.194 1 45 42 21 ALA C C 180.08 0 1 46 42 21 ALA CA C 56.214 0.025 1 47 42 21 ALA CB C 18.664 0 1 48 43 22 GLY C C 175.127 0.072 1 49 43 22 GLY CA C 46.703 0.055 1 50 43 22 GLY N N 105.758 0.148 1 51 44 23 SER C C 174.548 0 1 52 44 23 SER CA C 62.662 0.084 1 53 44 23 SER CB C 63.759 0.006 1 54 44 23 SER N N 116.49 0 1 55 45 24 TYR C C 178.107 0 1 56 45 24 TYR CA C 61.552 0.143 1 57 45 24 TYR CB C 39.034 0.019 1 58 45 24 TYR CD2 C 133.60 0 1 59 45 24 TYR CE1 C 117.1 0 1 60 45 24 TYR CE2 C 117.6 0 1 61 45 24 TYR N N 119.869 0.097 1 62 46 25 LEU CA C 57.952 0.02 1 63 46 25 LEU CB C 42.256 0.092 1 64 46 25 LEU CG C 26.6 0 1 65 46 25 LEU CD1 C 23.428 0 1 66 46 25 LEU N N 115.727 0.121 1 67 47 26 ALA CA C 55.414 0.093 1 68 47 26 ALA CB C 18.74 0 1 69 48 27 VAL CA C 67.375 0.061 1 70 48 27 VAL CB C 31.447 0 1 71 48 27 VAL CG1 C 21.861 0 1 72 49 28 LEU CA C 58.038 0.039 1 73 49 28 LEU CB C 41.242 0.122 1 74 52 31 ALA C C 178.354 0.06 1 75 52 31 ALA CA C 53.785 0.13 1 76 52 31 ALA CB C 18.832 0.066 1 77 52 31 ALA N N 121.848 0.001 1 78 53 32 ASP C C 175.434 0 1 79 53 32 ASP CA C 57.636 0.086 1 80 53 32 ASP CB C 39.097 0.127 1 81 53 32 ASP CG C 179.085 0 1 82 53 32 ASP N N 117.265 0.302 1 83 54 33 ASP C C 173.9 0 1 84 54 33 ASP CA C 50.10 0 1 85 54 33 ASP CB C 40.84 0 1 86 55 34 PRO C C 176.562 0.085 1 87 55 34 PRO CA C 61.672 0.109 1 88 55 34 PRO CB C 32.929 0.152 1 89 55 34 PRO CG C 28.008 0.094 1 90 55 34 PRO CD C 49.484 0.082 1 91 55 34 PRO N N 130.968 0.419 1 92 56 35 THR CA C 58.273 0.075 1 93 56 35 THR CB C 67.242 0.121 1 94 56 35 THR CG2 C 21.973 0 1 95 57 36 SER C C 175.485 0.032 1 96 57 36 SER CA C 59.753 0.013 1 97 57 36 SER CB C 63.906 0.061 1 98 58 37 GLY C C 175.445 0 1 99 58 37 GLY CA C 46.718 0.015 1 100 58 37 GLY N N 107.202 0 1 101 59 38 PHE C C 179.161 0 1 102 59 38 PHE CA C 57.744 0.041 1 103 59 38 PHE CB C 39.63 0.095 1 104 59 38 PHE CG C 138.722 0 1 105 59 38 PHE CD1 C 130.62 0 1 106 59 38 PHE CE1 C 130.167 0 1 107 59 38 PHE CE2 C 130.44 0 1 108 59 38 PHE CZ C 128.77 0 1 109 60 39 SER CA C 59.529 0.048 1 110 60 39 SER CB C 63.964 0.063 1 111 60 39 SER N N 117.926 0.281 1 112 61 40 SER C C 173.783 0.063 1 113 61 40 SER CA C 56.912 0.131 1 114 61 40 SER CB C 65.972 0.084 1 115 61 40 SER N N 112.206 0.036 1 116 62 41 ILE C C 175.405 0.052 1 117 62 41 ILE CA C 65.580 0.109 1 118 62 41 ILE CB C 35.103 0.057 1 119 62 41 ILE CG1 C 29.459 0 1 120 62 41 ILE CG2 C 17.790 0 1 121 62 41 ILE CD1 C 12.399 0 1 122 62 41 ILE N N 122.136 0.168 1 123 63 42 PRO CA C 66.818 0.103 1 124 63 42 PRO CB C 31.367 0.043 1 125 63 42 PRO CG C 29.328 0.036 1 126 63 42 PRO CD C 49.49 0.068 1 127 63 42 PRO N N 134.591 0.165 1 128 65 44 ALA CA C 55.957 0.039 1 129 65 44 ALA CB C 20.386 0.028 1 130 65 44 ALA N N 119.358 0.201 1 131 67 46 TRP CZ2 C 114.2 0 1 132 67 46 TRP CZ3 C 122.1 0 1 133 67 46 TRP CH2 C 123.3 0 1 134 68 47 TRP CA C 60.828 0.098 1 135 68 47 TRP CB C 27.249 0.028 1 136 68 47 TRP CG C 113.425 0 1 137 68 47 TRP CD1 C 126.2 0 1 138 68 47 TRP CE2 C 138.548 0 1 139 68 47 TRP CZ2 C 113.5 0 1 140 68 47 TRP N N 118.202 0.002 1 141 69 48 SER C C 175.714 0 1 142 69 48 SER CA C 62.722 0.114 1 143 69 48 SER CB C 63.605 0.101 1 144 69 48 SER N N 121.697 0.075 1 145 70 49 VAL CA C 65.992 0.056 1 146 70 49 VAL CB C 31.657 0 1 147 70 49 VAL CG1 C 20.224 0 1 148 70 49 VAL N N 122.436 0.067 1 149 71 50 GLU CA C 59.138 0.192 1 150 71 50 GLU CB C 30.089 0.051 1 151 71 50 GLU CG C 32.118 0.04 1 152 71 50 GLU CD C 180.346 0.177 1 153 72 51 THR C C 176.114 0.073 1 154 72 51 THR CA C 67.453 0.157 1 155 72 51 THR CB C 68.622 0.118 1 156 72 51 THR CG2 C 21.678 0 1 157 73 52 ALA C C 176.169 0.169 1 158 73 52 ALA CA C 55.006 0.133 1 159 73 52 ALA CB C 18.218 0.105 1 160 73 52 ALA N N 122.332 0.001 1 161 74 53 THR C C 177.588 0.066 1 162 74 53 THR CA C 61.877 0.151 1 163 74 53 THR CB C 70.515 0.167 1 164 74 53 THR CG2 C 20.299 0 1 165 74 53 THR N N 98.895 0.004 1 166 75 54 THR C C 173.437 0.172 1 167 75 54 THR CA C 62.654 0.113 1 168 75 54 THR CB C 69.092 0.128 1 169 75 54 THR CG2 C 22.672 0 1 170 75 54 THR N N 113.982 0.319 1 171 76 55 VAL C C 178.216 0 1 172 76 55 VAL CA C 65.188 0.083 1 173 76 55 VAL CB C 30.253 0.065 1 174 76 55 VAL CG1 C 22.206 0 1 175 76 55 VAL CG2 C 20.008 0 1 176 76 55 VAL N N 117.230 0.135 1 177 77 56 GLY C C 174.737 0.033 1 178 77 56 GLY CA C 47.29 0.175 1 179 77 56 GLY N N 101.536 0.308 1 180 78 57 TYR C C 178.291 0.012 1 181 78 57 TYR CA C 62.326 0.039 1 182 78 57 TYR CB C 38.789 0.099 1 183 78 57 TYR CE1 C 118.044 0 1 184 78 57 TYR CZ C 157.917 0 1 185 78 57 TYR N N 115.216 0.218 1 186 79 58 GLY C C 174.33 0.145 1 187 79 58 GLY CA C 47.347 0.085 1 188 79 58 GLY N N 101.166 0.495 1 189 80 59 ASP CA C 55.090 0.018 1 190 80 59 ASP CB C 37.306 0.12 1 191 80 59 ASP CG C 179.695 0.029 1 192 80 59 ASP N N 118.437 0.048 1 193 81 60 LEU C C 174.946 0 1 194 81 60 LEU CA C 54.645 0.083 1 195 81 60 LEU CB C 46.126 0.103 1 196 81 60 LEU CG C 27.277 0.129 1 197 81 60 LEU CD1 C 25.805 0 1 198 81 60 LEU CD2 C 24.594 0 1 199 83 62 PRO CA C 65.224 0.106 1 200 83 62 PRO CB C 34.575 0.073 1 201 83 62 PRO CG C 26.996 0 1 202 83 62 PRO CD C 49.448 0 1 203 84 63 VAL CA C 60.842 0.064 1 204 84 63 VAL CB C 33.344 0.099 1 205 84 63 VAL CG1 C 21.261 0 2 206 84 63 VAL CG2 C 18.824 0 2 207 84 63 VAL N N 117.48 0.122 1 208 85 64 THR C C 174.793 0.072 1 209 85 64 THR CA C 60.900 0.041 1 210 85 64 THR CB C 71.995 0.088 1 211 85 64 THR CG2 C 22.084 0 1 212 85 64 THR N N 115.508 0.239 1 213 86 65 LEU CA C 59.068 0.026 1 214 86 65 LEU CB C 41.237 0.066 1 215 86 65 LEU N N 121.444 0.097 1 216 87 66 TRP C C 178.382 0.025 1 217 87 66 TRP CA C 59.474 0.197 1 218 87 66 TRP CB C 29.238 0.146 1 219 87 66 TRP CG C 109.5 0 1 220 87 66 TRP N N 117.716 0.046 1 221 88 67 GLY C C 176.311 0 1 222 88 67 GLY CA C 46.528 0.105 1 223 88 67 GLY N N 107.937 0.199 1 224 89 68 ARG C C 178.593 0 1 225 89 68 ARG CA C 59.624 0.053 1 226 89 68 ARG CB C 30.236 0.103 1 227 89 68 ARG CG C 27.014 0 1 228 89 68 ARG CD C 44.063 0.073 1 229 89 68 ARG N N 120.495 0.162 1 230 90 69 CYS CA C 64.8 0 1 231 90 69 CYS CB C 27.01 0 1 232 91 70 VAL CA C 66.3 0 1 233 92 71 ALA CA C 55.0 0 1 234 92 71 ALA CB C 18.77 0 1 235 93 72 VAL CA C 66.8 0 1 236 96 75 MET CB C 33.25 0 1 237 96 75 MET CG C 31.97 0 1 238 98 77 ALA C C 178.441 0.027 1 239 98 77 ALA CA C 54.203 0.065 1 240 98 77 ALA CB C 19.961 0.076 1 241 99 78 GLY C C 175.795 0.03 1 242 99 78 GLY CA C 46.727 0.056 1 243 99 78 GLY N N 111.527 0.192 1 244 100 79 ILE C C 180.840 0.076 1 245 100 79 ILE CA C 66.275 0.095 1 246 100 79 ILE CB C 37.997 0.118 1 247 100 79 ILE CG1 C 30.757 0 1 248 100 79 ILE CG2 C 17.119 0 1 249 100 79 ILE CD1 C 14.236 0 1 250 100 79 ILE N N 117.718 0.168 1 251 101 80 THR C C 177.523 0 1 252 101 80 THR CA C 65.700 0.051 1 253 101 80 THR CB C 68.589 0.11 1 254 101 80 THR CG2 C 22.482 0 1 255 101 80 THR N N 109.810 0.071 1 256 102 81 SER C C 176.068 0.282 1 257 102 81 SER CA C 62.290 0.065 1 258 102 81 SER CB C 63.590 0.031 1 259 102 81 SER N N 120.812 0.142 1 260 103 82 PHE CA C 57.857 0.109 1 261 103 82 PHE CB C 38.685 0.086 1 262 103 82 PHE CG C 139.835 0.093 1 263 103 82 PHE CD1 C 131.972 0 1 264 103 82 PHE CZ C 128.244 0 1 265 104 83 GLY C C 174.911 0.061 1 266 104 83 GLY CA C 47.774 0.063 1 267 105 84 LEU CA C 58.942 0.013 1 268 105 84 LEU CB C 42.728 0.011 1 269 105 84 LEU N N 119.611 0.112 1 270 107 86 THR CA C 67.424 0.03 1 271 107 86 THR CB C 68.709 0 1 272 108 87 ALA CA C 55.163 0.04 1 273 108 87 ALA CB C 18.562 0 1 274 109 88 ALA CA C 54.744 0.004 1 275 109 88 ALA CB C 18.530 0 1 276 111 90 ALA CA C 55.691 0 1 277 111 90 ALA CB C 18.377 0 1 278 112 91 THR CA C 67.047 0 1 279 112 91 THR CB C 68.553 0.111 1 280 113 92 TRP CB C 29.471 0 1 281 113 92 TRP CG C 114.000 0 1 282 114 93 PHE CB C 40.2 0.086 1 283 114 93 PHE CE1 C 130.0 0 3 284 114 93 PHE CZ C 128.805 0.093 1 285 115 94 VAL C C 178.638 0.019 1 286 115 94 VAL CA C 67.367 0.045 1 287 115 94 VAL CB C 31.853 0 1 288 115 94 VAL CG1 C 23.757 0 1 289 115 94 VAL CG2 C 21.856 0 1 stop_ save_