data_6dk5_residue ############################ # Computer software used # ############################ save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 6dk5 _Structure_validation_residue.Date_analyzed 2018-12-28 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 ecloud orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 5.5 p . . . . . 0 N--CA 1.496 1.859 0 N-CA-C 113.842 1.053 . . . . 46.2 113.842 . 47.291 82.777 -150.292 103.945 2.032 105.852 -43.675 -55.577 0 0 . 1 . 001 ecloud orig full ' B' B ' 2' ' ' SER . . . . . . . . . . . . . 6.4 p -137.38 178.84 6.78 Favored 'General case' 0 C--O 1.248 1.009 0 N-CA-C 107.078 -1.453 . . . . 22.72 107.078 173.007 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 48.3 m -142.04 154.39 44.93 Favored 'General case' 0 N--CA 1.48 1.025 0 CA-C-O 121.06 0.457 . . . . 26.76 111.686 172.19 -53.035 -101.551 -124.081 105.961 2.066 107.936 -79.241 -177.469 1 1 . 1 . 001 ecloud orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -82.59 -13.21 56.95 Favored 'General case' 0 N--CA 1.475 0.802 0 CA-C-N 115.616 -0.72 . . . . 26.24 111.014 178.442 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 83.7 p -140.32 118.89 12.28 Favored 'General case' 0 N--CA 1.446 -0.653 0 N-CA-C 109.177 -0.675 . . . . 20.43 109.177 -178.843 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mt -64.12 -7.77 9.95 Favored 'General case' 0 CA--C 1.508 -0.647 0 N-CA-C 108.842 -0.799 . . . . 25.11 108.842 172.508 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 7' ' ' MET . . . . . . . . . . . . . 3.0 mmm -90.15 -1.96 58.01 Favored 'General case' 0 N--CA 1.482 1.151 0 C-N-CA 126.684 1.994 . . . . 26.07 113.782 -179.459 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 8' ' ' ASP . . . . . . . . . . . . . . . -95.36 80.33 3.52 Favored 'General case' 0 N--CA 1.437 -1.082 0 N-CA-C 105.228 -2.138 . . . . 43.26 105.228 174.55 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 9' ' ' LYS . . . . . 0.511 ' O ' ' CD1' ' B' ' 13' ' ' TYR . 9.5 mptt -40.47 -67.18 0.25 Allowed 'General case' 0 N--CA 1.476 0.845 0 N-CA-C 115.907 1.818 . . . . 50.29 115.907 -175.827 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -65.36 -25.59 67.65 Favored 'General case' 0 C--N 1.359 1.015 0 C-N-CA 123.675 0.79 . . . . 38.32 112.312 -175.776 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 11' ' ' CYS . . . . . . . . . . . . . 48.5 t -58.86 -61.67 2.46 Favored 'General case' 0 N--CA 1.469 0.524 0 N-CA-C 107.876 -1.157 . . . . 36.33 107.876 172.693 -177.469 -79.241 -124.081 107.936 2.066 105.961 -101.551 -53.035 1 1 . 1 . 001 ecloud orig full ' B' B ' 12' ' ' VAL . . . . . . . . . . . . . 16.5 t -58.01 -25.55 26.48 Favored 'Isoleucine or valine' 0 CA--C 1.556 1.21 0 CA-C-N 115.263 -0.881 . . . . 33.28 109.385 -178.038 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 13' ' ' TYR . . . . . 0.511 ' CD1' ' O ' ' B' ' 9' ' ' LYS . 7.1 m-85 -70.16 -34.33 72.87 Favored 'General case' 0 N--CA 1.504 2.228 0 N-CA-C 116.46 2.022 . . . . 34.52 116.46 179.369 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' B' B ' 14' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -69.48 -24.49 63.79 Favored 'General case' 0 C--O 1.242 0.71 0 C-N-CA 120.266 -0.574 . . . . 38.33 109.509 178.046 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 15' ' ' CYS . . . . . . . . . . . . . 60.1 m -85.56 -11.97 52.77 Favored 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.719 -0.673 . . . . 38.63 112.472 175.031 -55.577 -43.675 -150.292 105.852 2.032 103.945 82.777 47.291 1 1 . 1 . 001 ecloud orig full ' B' B ' 16' ' ' HIS . . . . . . . . . . . . . 58.2 m-70 -83.49 -0.75 51.57 Favored 'General case' 0 N--CA 1.485 1.321 0 N-CA-C 115.796 1.776 . . . . 33.88 115.796 178.544 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 8.2 mt -109.46 136.31 49.07 Favored 'General case' 0 C--O 1.24 0.563 0 N-CA-C 108.294 -1.002 . . . . 35.07 108.294 -176.444 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 18' ' ' ASP . . . . . 0.534 ' O ' ' N ' ' B' ' 20' ' ' ILE . 24.0 m-20 -154.11 73.83 0.95 Allowed 'General case' 0 C--O 1.244 0.802 0 N-CA-C 113.418 0.896 . . . . 29.17 113.418 -169.664 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' B' B ' 19' ' ' ILE . . . . . . . . . . . . . 1.5 mt 66.75 -45.65 0.14 Allowed 'Isoleucine or valine' 0 C--O 1.258 1.529 0 CA-C-O 122.308 1.051 . . . . 23.98 109.27 178.664 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 20' ' ' ILE . . . . . 0.62 ' O ' ' CG1' ' B' ' 20' ' ' ILE . 14.3 pt -74.33 66.04 0.16 Allowed 'Isoleucine or valine' 0 CA--C 1.512 -0.509 0 CA-C-N 114.162 -1.381 . . . . 32.76 108.665 164.831 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' B' B ' 21' ' ' TRP . . . . . . . . . . . . . 3.2 p90 . . . . . 0 N--CA 1.481 1.112 0 N-CA-C 113.712 1.004 . . . . 54.32 113.712 -168.711 . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 28.9 p . . . . . 0 N--CA 1.502 2.142 0 N-CA-C 112.849 0.685 . . . . 44.32 112.849 . 61.747 67.303 -122.114 106.515 2.033 101.897 -46.107 -54.065 0 0 . 1 . 001 ecloud orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.3 p -156.1 171.81 19.51 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-O 118.888 -0.577 . . . . 41.65 109.886 -175.45 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 60.1 m -140.64 132.48 27.51 Favored 'General case' 0 N--CA 1.485 1.284 0 N-CA-C 113.574 0.953 . . . . 44.14 113.574 177.916 -55.546 -88.451 -112.986 104.292 2.019 104.007 -68.986 172.588 1 1 . 1 . 001 ecloud orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 p -69.7 -24.33 63.56 Favored 'General case' 0 C--O 1.24 0.577 0 CA-C-O 121.789 0.804 . . . . 27.85 110.437 -179.733 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -118.2 124.39 47.81 Favored 'General case' 0 N--CA 1.438 -1.056 0 CA-C-O 122.38 1.086 . . . . 31.92 111.192 170.508 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mt -70.54 -10.13 58.45 Favored 'General case' 0 N--CA 1.439 -1.017 0 CA-C-N 114.211 -1.359 . . . . 34.92 110.792 169.773 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 73.3 mmm -102.92 -0.2 31.45 Favored 'General case' 0 C--O 1.219 -0.511 0 N-CA-C 113.974 1.102 . . . . 39.69 113.974 -178.348 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . . . -81.32 90.6 6.15 Favored 'General case' 0 CA--C 1.512 -0.499 0 N-CA-C 105.13 -2.174 . . . . 37.19 105.13 157.039 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.9 mptt -68.62 -36.37 78.56 Favored 'General case' 0 CA--C 1.513 -0.473 0 C-N-CA 117.999 -1.48 . . . . 34.94 114.39 -162.888 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 10' ' ' GLU . . . . . 0.439 ' O ' ' CD2' ' A' ' 14' ' ' PHE . 2.0 mt-10 -81.73 -20.95 38.27 Favored 'General case' 0 CA--C 1.542 0.647 0 C-N-CA 119.72 -0.792 . . . . 48.96 111.414 -175.225 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 11' ' ' CYS . . . . . 1.024 ' SG ' ' O ' ' A' ' 106' ' ' HOH . 28.9 t -58.6 -55.71 31.59 Favored 'General case' 0 C--O 1.237 0.427 0 CA-C-O 121.261 0.553 . . . . 47.88 109.535 166.691 172.588 -68.986 -112.986 104.007 2.019 104.292 -88.451 -55.546 2 2 . 1 . 001 ecloud orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 98.4 t -62.61 -25.83 39.09 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.505 0 CA-C-N 115.722 -0.672 . . . . 48.89 110.781 -174.751 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -94.15 7.41 45.36 Favored 'General case' 0 N--CA 1.473 0.706 0 N-CA-C 113.96 1.096 . . . . 54.97 113.96 -173.292 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 14' ' ' PHE . . . . . 0.439 ' CD2' ' O ' ' A' ' 10' ' ' GLU . 28.9 m-85 -93.99 -24.66 17.56 Favored 'General case' 0 CA--C 1.505 -0.756 0 N-CA-C 107.637 -1.245 . . . . 46.67 107.637 168.312 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 56.8 m -84.0 -10.76 57.64 Favored 'General case' 0 C--O 1.237 0.399 0 CA-C-N 114.79 -1.096 . . . . 53.24 112.418 179.718 -54.065 -46.107 -122.114 101.897 2.033 106.515 67.303 61.747 1 1 . 1 . 001 ecloud orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 72.5 m-70 -80.46 -17.94 50.2 Favored 'General case' 0 CA--C 1.532 0.266 0 N-CA-C 112.766 0.654 . . . . 43.56 112.766 179.416 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.3 mt -86.42 149.83 24.73 Favored 'General case' 0 C--O 1.254 1.301 0 CA-C-O 121.51 0.672 . . . . 35.84 110.676 -179.714 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 18' ' ' ASP . . . . . 0.513 ' O ' ' N ' ' A' ' 20' ' ' ILE . 36.7 m-20 -141.36 104.47 4.61 Favored 'General case' 0 N--CA 1.456 -0.168 0 N-CA-C 109.153 -0.684 . . . . 55.68 109.153 169.228 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 19' ' ' ILE . . . . . 0.595 ' O ' ' CE3' ' A' ' 21' ' ' TRP . 2.2 mt 51.86 -47.37 0.02 OUTLIER 'Isoleucine or valine' 0 N--CA 1.478 0.929 0 N-CA-C 116.764 2.135 . . . . 48.29 116.764 176.993 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 20' ' ' ILE . . . . . 0.513 ' N ' ' O ' ' A' ' 18' ' ' ASP . 2.6 pt -70.77 70.75 0.12 Allowed 'Isoleucine or valine' 0 N--CA 1.475 0.802 0 C-N-CA 119.064 -1.054 . . . . 52.08 109.643 166.184 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 21' ' ' TRP . . . . . 0.595 ' CE3' ' O ' ' A' ' 19' ' ' ILE . 18.7 p90 . . . . . 0 N--CA 1.451 -0.42 0 CA-C-N 114.268 -1.333 . . . . 50.33 109.874 178.188 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' B' B ' 101' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' B' B ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 101' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 106' ' ' HOH . . . . . 1.024 ' O ' ' SG ' ' A' ' 11' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 5.5 p . . . . . 0 N--CA 1.496 1.859 0 N-CA-C 113.842 1.053 . . . . 46.2 113.842 . 47.291 82.777 -150.292 103.945 2.032 105.852 -43.675 -55.577 0 0 . 1 . 001 ecloud build full ' B' B ' 2' ' ' SER . . . . . . . . . . . . . 6.4 p -137.38 178.84 6.78 Favored 'General case' 0 C--O 1.248 1.009 0 N-CA-C 107.078 -1.453 . . . . 22.72 107.078 173.007 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 48.3 m -142.04 154.39 44.93 Favored 'General case' 0 N--CA 1.48 1.025 0 CA-C-O 121.06 0.457 . . . . 26.76 111.686 172.19 -53.035 -101.551 -124.081 105.961 2.066 107.936 -79.241 -177.469 1 1 . 1 . 001 ecloud build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -82.59 -13.21 56.95 Favored 'General case' 0 N--CA 1.475 0.802 0 CA-C-N 115.616 -0.72 . . . . 26.24 111.014 178.442 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 83.7 p -140.32 118.89 12.28 Favored 'General case' 0 N--CA 1.446 -0.653 0 N-CA-C 109.177 -0.675 . . . . 20.43 109.177 -178.843 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mt -64.12 -7.77 9.95 Favored 'General case' 0 CA--C 1.508 -0.647 0 N-CA-C 108.842 -0.799 . . . . 25.11 108.842 172.508 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 7' ' ' MET . . . . . . . . . . . . . 3.0 mmm -90.15 -1.96 58.01 Favored 'General case' 0 N--CA 1.482 1.151 0 C-N-CA 126.684 1.994 . . . . 26.07 113.782 -179.459 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 8' ' ' ASP . . . . . 0.546 ' O ' ' HB3' ' B' ' 11' ' ' CYS . . . -95.36 80.33 3.52 Favored 'General case' 0 N--CA 1.437 -1.082 0 N-CA-C 105.228 -2.138 . . . . 43.26 105.228 174.55 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 9' ' ' LYS . . . . . 0.741 ' HD2' ' H ' ' B' ' 9' ' ' LYS . 9.5 mptt -40.47 -67.18 0.25 Allowed 'General case' 0 N--CA 1.476 0.845 0 N-CA-C 115.907 1.818 . . . . 50.29 115.907 -175.827 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -65.36 -25.59 67.65 Favored 'General case' 0 C--N 1.359 1.015 0 C-N-CA 123.675 0.79 . . . . 38.32 112.312 -175.776 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 11' ' ' CYS . . . . . 0.546 ' HB3' ' O ' ' B' ' 8' ' ' ASP . 48.5 t -58.86 -61.67 2.46 Favored 'General case' 0 N--CA 1.469 0.524 0 N-CA-C 107.876 -1.157 . . . . 36.33 107.876 172.693 -177.469 -79.241 -124.081 107.936 2.066 105.961 -101.551 -53.035 2 2 . 1 . 001 ecloud build full ' B' B ' 12' ' ' VAL . . . . . 0.609 HG12 ' CE1' ' B' ' 16' ' ' HIS . 16.5 t -58.01 -25.55 26.48 Favored 'Isoleucine or valine' 0 CA--C 1.556 1.21 0 CA-C-N 115.263 -0.881 . . . . 33.28 109.385 -178.038 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 13' ' ' TYR . . . . . 0.557 ' HA ' ' ND1' ' B' ' 16' ' ' HIS . 7.1 m-85 -70.16 -34.33 72.87 Favored 'General case' 0 N--CA 1.504 2.228 0 N-CA-C 116.46 2.022 . . . . 34.52 116.46 179.369 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 14' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -69.48 -24.49 63.79 Favored 'General case' 0 C--O 1.242 0.71 0 C-N-CA 120.266 -0.574 . . . . 38.33 109.509 178.046 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 15' ' ' CYS . . . . . . . . . . . . . 60.1 m -85.56 -11.97 52.77 Favored 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.719 -0.673 . . . . 38.63 112.472 175.031 -55.577 -43.675 -150.292 105.852 2.032 103.945 82.777 47.291 1 1 . 1 . 001 ecloud build full ' B' B ' 16' ' ' HIS . . . . . 0.609 ' CE1' HG12 ' B' ' 12' ' ' VAL . 32.9 m170 -83.49 -0.75 51.57 Favored 'General case' 0 N--CA 1.485 1.321 0 N-CA-C 115.796 1.776 . . . . 33.88 115.796 178.544 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 17' ' ' LEU . . . . . 0.404 ' HB2' ' CE1' ' A' ' 14' ' ' PHE . 8.2 mt -109.46 136.31 49.07 Favored 'General case' 0 C--O 1.24 0.563 0 N-CA-C 108.294 -1.002 . . . . 35.07 108.294 -176.444 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 18' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' B' ' 20' ' ' ILE . 24.0 m-20 -154.11 73.83 0.95 Allowed 'General case' 0 C--O 1.244 0.802 0 N-CA-C 113.418 0.896 . . . . 29.17 113.418 -169.664 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 19' ' ' ILE . . . . . . . . . . . . . 1.5 mt 66.75 -45.65 0.14 Allowed 'Isoleucine or valine' 0 C--O 1.258 1.529 0 CA-C-O 122.308 1.051 . . . . 23.98 109.27 178.664 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 20' ' ' ILE . . . . . 0.917 ' O ' HG13 ' B' ' 20' ' ' ILE . 14.3 pt -74.33 66.04 0.16 Allowed 'Isoleucine or valine' 0 CA--C 1.512 -0.509 0 CA-C-N 114.162 -1.381 . . . . 32.76 108.665 164.831 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' B' B ' 21' ' ' TRP . . . . . 0.464 ' CD1' HD21 ' A' ' 17' ' ' LEU . 3.2 p90 . . . . . 0 N--CA 1.481 1.112 0 N-CA-C 113.712 1.004 . . . . 54.32 113.712 -168.711 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 28.9 p . . . . . 0 N--CA 1.502 2.142 0 N-CA-C 112.849 0.685 . . . . 44.32 112.849 . 61.747 67.303 -122.114 106.515 2.033 101.897 -46.107 -54.065 0 0 . 1 . 001 ecloud build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.3 p -156.1 171.81 19.51 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-O 118.888 -0.577 . . . . 41.65 109.886 -175.45 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 60.1 m -140.64 132.48 27.51 Favored 'General case' 0 N--CA 1.485 1.284 0 N-CA-C 113.574 0.953 . . . . 44.14 113.574 177.916 -55.546 -88.451 -112.986 104.292 2.019 104.007 -68.986 172.588 1 1 . 1 . 001 ecloud build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 p -69.7 -24.33 63.56 Favored 'General case' 0 C--O 1.24 0.577 0 CA-C-O 121.789 0.804 . . . . 27.85 110.437 -179.733 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -118.2 124.39 47.81 Favored 'General case' 0 N--CA 1.438 -1.056 0 CA-C-O 122.38 1.086 . . . . 31.92 111.192 170.508 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mt -70.54 -10.13 58.45 Favored 'General case' 0 N--CA 1.439 -1.017 0 CA-C-N 114.211 -1.359 . . . . 34.92 110.792 169.773 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 7' ' ' MET . . . . . 0.416 ' HE1' ' HE3' ' A' ' 9' ' ' LYS . 73.3 mmm -102.92 -0.2 31.45 Favored 'General case' 0 C--O 1.219 -0.511 0 N-CA-C 113.974 1.102 . . . . 39.69 113.974 -178.348 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . . . -81.32 90.6 6.15 Favored 'General case' 0 CA--C 1.512 -0.499 0 N-CA-C 105.13 -2.174 . . . . 37.19 105.13 157.039 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HE3' ' HE1' ' A' ' 7' ' ' MET . 7.9 mptt -68.62 -36.37 78.56 Favored 'General case' 0 CA--C 1.513 -0.473 0 C-N-CA 117.999 -1.48 . . . . 34.94 114.39 -162.888 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 10' ' ' GLU . . . . . 0.607 ' HB2' ' O ' ' A' ' 101' ' ' HOH . 2.0 mt-10 -81.73 -20.95 38.27 Favored 'General case' 0 CA--C 1.542 0.647 0 C-N-CA 119.72 -0.792 . . . . 48.96 111.414 -175.225 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 11' ' ' CYS . . . . . 1.024 ' SG ' ' O ' ' A' ' 106' ' ' HOH . 28.9 t -58.6 -55.71 31.59 Favored 'General case' 0 C--O 1.237 0.427 0 CA-C-O 121.261 0.553 . . . . 47.88 109.535 166.691 172.588 -68.986 -112.986 104.007 2.019 104.292 -88.451 -55.546 2 2 . 1 . 001 ecloud build full ' A' A ' 12' ' ' VAL . . . . . 0.73 HG12 ' CE1' ' A' ' 16' ' ' HIS . 98.4 t -62.61 -25.83 39.09 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.505 0 CA-C-N 115.722 -0.672 . . . . 48.89 110.781 -174.751 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 13' ' ' TYR . . . . . 0.51 ' HA ' ' ND1' ' A' ' 16' ' ' HIS . 2.7 m-85 -94.15 7.41 45.36 Favored 'General case' 0 N--CA 1.473 0.706 0 N-CA-C 113.96 1.096 . . . . 54.97 113.96 -173.292 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 14' ' ' PHE . . . . . 0.439 ' CD2' ' O ' ' A' ' 10' ' ' GLU . 28.9 m-85 -93.99 -24.66 17.56 Favored 'General case' 0 CA--C 1.505 -0.756 0 N-CA-C 107.637 -1.245 . . . . 46.67 107.637 168.312 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 56.8 m -84.0 -10.76 57.64 Favored 'General case' 0 C--O 1.237 0.399 0 CA-C-N 114.79 -1.096 . . . . 53.24 112.418 179.718 -54.065 -46.107 -122.114 101.897 2.033 106.515 67.303 61.747 1 1 . 1 . 001 ecloud build full ' A' A ' 16' ' ' HIS . . . . . 0.73 ' CE1' HG12 ' A' ' 12' ' ' VAL . 34.0 m80 -80.46 -17.94 50.2 Favored 'General case' 0 CA--C 1.532 0.266 0 N-CA-C 112.766 0.654 . . . . 43.56 112.766 179.416 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 17' ' ' LEU . . . . . 0.464 HD21 ' CD1' ' B' ' 21' ' ' TRP . 1.3 mt -86.42 149.83 24.73 Favored 'General case' 0 C--O 1.254 1.301 0 CA-C-O 121.51 0.672 . . . . 35.84 110.676 -179.714 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 18' ' ' ASP . . . . . 0.513 ' O ' ' N ' ' A' ' 20' ' ' ILE . 36.7 m-20 -141.36 104.47 4.61 Favored 'General case' 0 N--CA 1.456 -0.168 0 N-CA-C 109.153 -0.684 . . . . 55.68 109.153 169.228 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 19' ' ' ILE . . . . . 0.595 ' O ' ' CE3' ' A' ' 21' ' ' TRP . 2.2 mt 51.86 -47.37 0.02 OUTLIER 'Isoleucine or valine' 0 N--CA 1.478 0.929 0 N-CA-C 116.764 2.135 . . . . 48.29 116.764 176.993 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 20' ' ' ILE . . . . . 0.513 ' N ' ' O ' ' A' ' 18' ' ' ASP . 2.6 pt -70.77 70.75 0.12 Allowed 'Isoleucine or valine' 0 N--CA 1.475 0.802 0 C-N-CA 119.064 -1.054 . . . . 52.08 109.643 166.184 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 21' ' ' TRP . . . . . 0.595 ' CE3' ' O ' ' A' ' 19' ' ' ILE . 18.7 p90 . . . . . 0 N--CA 1.451 -0.42 0 CA-C-N 114.268 -1.333 . . . . 50.33 109.874 178.188 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' B' B ' 101' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' B' B ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 101' ' ' HOH . . . . . 0.607 ' O ' ' HB2' ' A' ' 10' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 102' ' ' HOH . . . . . 0.469 ' O ' ' HA ' ' A' ' 12' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 106' ' ' HOH . . . . . 1.024 ' O ' ' SG ' ' A' ' 11' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 5.5 p . . . . . 0 N--CA 1.496 1.859 0 N-CA-C 113.842 1.053 . . . . 46.2 113.842 . 47.291 82.777 -150.292 103.945 2.032 105.852 -43.675 -55.577 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 2' ' ' SER . . . . . . . . . . . . . 6.4 p -137.38 178.84 6.78 Favored 'General case' 0 C--O 1.248 1.009 0 N-CA-C 107.078 -1.453 . . . . 22.72 107.078 173.007 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 48.3 m -142.04 154.39 44.93 Favored 'General case' 0 N--CA 1.48 1.025 0 CA-C-O 121.06 0.457 . . . . 26.76 111.686 172.19 -53.035 -101.551 -124.081 105.961 2.066 107.936 -79.241 -177.469 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -82.59 -13.21 56.95 Favored 'General case' 0 N--CA 1.475 0.802 0 CA-C-N 115.616 -0.72 . . . . 26.24 111.014 178.442 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 83.7 p -140.32 118.89 12.28 Favored 'General case' 0 N--CA 1.446 -0.653 0 N-CA-C 109.177 -0.675 . . . . 20.43 109.177 -178.843 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 6' ' ' LEU . . . . . . . . . . . . . 4.8 mt -64.12 -7.77 9.95 Favored 'General case' 0 CA--C 1.508 -0.647 0 N-CA-C 108.842 -0.799 . . . . 25.11 108.842 172.508 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 7' ' ' MET . . . . . . . . . . . . . 3.0 mmm -90.15 -1.96 58.01 Favored 'General case' 0 N--CA 1.482 1.151 0 C-N-CA 126.684 1.994 . . . . 26.07 113.782 -179.459 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 8' ' ' ASP . . . . . 0.546 ' O ' ' HB3' ' B' ' 11' ' ' CYS . . . -95.36 80.33 3.52 Favored 'General case' 0 N--CA 1.437 -1.082 0 N-CA-C 105.228 -2.138 . . . . 43.26 105.228 174.55 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 9' ' ' LYS . . . . . 0.741 ' HD2' ' H ' ' B' ' 9' ' ' LYS . 9.5 mptt -40.47 -67.18 0.25 Allowed 'General case' 0 N--CA 1.476 0.845 0 N-CA-C 115.907 1.818 . . . . 50.29 115.907 -175.827 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 10' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -65.36 -25.59 67.65 Favored 'General case' 0 C--N 1.359 1.015 0 C-N-CA 123.675 0.79 . . . . 38.32 112.312 -175.776 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 11' ' ' CYS . . . . . 0.546 ' HB3' ' O ' ' B' ' 8' ' ' ASP . 48.5 t -58.86 -61.67 2.46 Favored 'General case' 0 N--CA 1.469 0.524 0 N-CA-C 107.876 -1.157 . . . . 36.33 107.876 172.693 -177.469 -79.241 -124.081 107.936 2.066 105.961 -101.551 -53.035 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 12' ' ' VAL . . . . . 0.409 HG12 ' NE2' ' B' ' 16' ' ' HIS . 16.5 t -58.01 -25.55 26.48 Favored 'Isoleucine or valine' 0 CA--C 1.556 1.21 0 CA-C-N 115.263 -0.881 . . . . 33.28 109.385 -178.038 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 13' ' ' TYR . . . . . 0.757 ' HA ' ' CD2' ' B' ' 16' ' ' HIS . 7.1 m-85 -70.16 -34.33 72.87 Favored 'General case' 0 N--CA 1.504 2.228 0 N-CA-C 116.46 2.022 . . . . 34.52 116.46 179.369 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 14' ' ' PHE . . . . . . . . . . . . . 22.8 m-85 -69.48 -24.49 63.79 Favored 'General case' 0 C--O 1.242 0.71 0 C-N-CA 120.266 -0.574 . . . . 38.33 109.509 178.046 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 15' ' ' CYS . . . . . . . . . . . . . 60.1 m -85.56 -11.97 52.77 Favored 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.719 -0.673 . . . . 38.63 112.472 175.031 -55.577 -43.675 -150.292 105.852 2.032 103.945 82.777 47.291 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 16' ' ' HIS . . . . . 0.757 ' CD2' ' HA ' ' B' ' 13' ' ' TYR . 58.2 m-70 -83.49 -0.75 51.57 Favored 'General case' 0 N--CA 1.485 1.321 0 N-CA-C 115.796 1.776 . . . . 33.88 115.796 178.544 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.404 ' HB2' ' CE1' ' A' ' 14' ' ' PHE . 8.2 mt -109.46 136.31 49.07 Favored 'General case' 0 C--O 1.24 0.563 0 N-CA-C 108.294 -1.002 . . . . 35.07 108.294 -176.444 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' B' ' 20' ' ' ILE . 24.0 m-20 -154.11 73.83 0.95 Allowed 'General case' 0 C--O 1.244 0.802 0 N-CA-C 113.418 0.896 . . . . 29.17 113.418 -169.664 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 19' ' ' ILE . . . . . . . . . . . . . 1.5 mt 66.75 -45.65 0.14 Allowed 'Isoleucine or valine' 0 C--O 1.258 1.529 0 CA-C-O 122.308 1.051 . . . . 23.98 109.27 178.664 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 20' ' ' ILE . . . . . 0.917 ' O ' HG13 ' B' ' 20' ' ' ILE . 14.3 pt -74.33 66.04 0.16 Allowed 'Isoleucine or valine' 0 CA--C 1.512 -0.509 0 CA-C-N 114.162 -1.381 . . . . 32.76 108.665 164.831 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' B' B ' 21' ' ' TRP . . . . . 0.464 ' CD1' HD21 ' A' ' 17' ' ' LEU . 3.2 p90 . . . . . 0 N--CA 1.481 1.112 0 N-CA-C 113.712 1.004 . . . . 54.32 113.712 -168.711 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 28.9 p . . . . . 0 N--CA 1.502 2.142 0 N-CA-C 112.849 0.685 . . . . 44.32 112.849 . 61.747 67.303 -122.114 106.515 2.033 101.897 -46.107 -54.065 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 57.3 p -156.1 171.81 19.51 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-O 118.888 -0.577 . . . . 41.65 109.886 -175.45 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 60.1 m -140.64 132.48 27.51 Favored 'General case' 0 N--CA 1.485 1.284 0 N-CA-C 113.574 0.953 . . . . 44.14 113.574 177.916 -55.546 -88.451 -112.986 104.292 2.019 104.007 -68.986 172.588 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 p -69.7 -24.33 63.56 Favored 'General case' 0 C--O 1.24 0.577 0 CA-C-O 121.789 0.804 . . . . 27.85 110.437 -179.733 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.4 p -118.2 124.39 47.81 Favored 'General case' 0 N--CA 1.438 -1.056 0 CA-C-O 122.38 1.086 . . . . 31.92 111.192 170.508 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 2.6 mt -70.54 -10.13 58.45 Favored 'General case' 0 N--CA 1.439 -1.017 0 CA-C-N 114.211 -1.359 . . . . 34.92 110.792 169.773 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 7' ' ' MET . . . . . 0.416 ' HE1' ' HE3' ' A' ' 9' ' ' LYS . 73.3 mmm -102.92 -0.2 31.45 Favored 'General case' 0 C--O 1.219 -0.511 0 N-CA-C 113.974 1.102 . . . . 39.69 113.974 -178.348 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . . . -81.32 90.6 6.15 Favored 'General case' 0 CA--C 1.512 -0.499 0 N-CA-C 105.13 -2.174 . . . . 37.19 105.13 157.039 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HE3' ' HE1' ' A' ' 7' ' ' MET . 7.9 mptt -68.62 -36.37 78.56 Favored 'General case' 0 CA--C 1.513 -0.473 0 C-N-CA 117.999 -1.48 . . . . 34.94 114.39 -162.888 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.607 ' HB2' ' O ' ' A' ' 101' ' ' HOH . 2.0 mt-10 -81.73 -20.95 38.27 Favored 'General case' 0 CA--C 1.542 0.647 0 C-N-CA 119.72 -0.792 . . . . 48.96 111.414 -175.225 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 11' ' ' CYS . . . . . 1.024 ' SG ' ' O ' ' A' ' 106' ' ' HOH . 28.9 t -58.6 -55.71 31.59 Favored 'General case' 0 C--O 1.237 0.427 0 CA-C-O 121.261 0.553 . . . . 47.88 109.535 166.691 172.588 -68.986 -112.986 104.007 2.019 104.292 -88.451 -55.546 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.541 HG12 ' NE2' ' A' ' 16' ' ' HIS . 98.4 t -62.61 -25.83 39.09 Favored 'Isoleucine or valine' 0 N--CA 1.449 -0.505 0 CA-C-N 115.722 -0.672 . . . . 48.89 110.781 -174.751 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.699 ' HA ' ' CD2' ' A' ' 16' ' ' HIS . 2.7 m-85 -94.15 7.41 45.36 Favored 'General case' 0 N--CA 1.473 0.706 0 N-CA-C 113.96 1.096 . . . . 54.97 113.96 -173.292 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 14' ' ' PHE . . . . . 0.439 ' CD2' ' O ' ' A' ' 10' ' ' GLU . 28.9 m-85 -93.99 -24.66 17.56 Favored 'General case' 0 CA--C 1.505 -0.756 0 N-CA-C 107.637 -1.245 . . . . 46.67 107.637 168.312 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 56.8 m -84.0 -10.76 57.64 Favored 'General case' 0 C--O 1.237 0.399 0 CA-C-N 114.79 -1.096 . . . . 53.24 112.418 179.718 -54.065 -46.107 -122.114 101.897 2.033 106.515 67.303 61.747 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 16' ' ' HIS . . . . . 0.699 ' CD2' ' HA ' ' A' ' 13' ' ' TYR . 72.5 m-70 -80.46 -17.94 50.2 Favored 'General case' 0 CA--C 1.532 0.266 0 N-CA-C 112.766 0.654 . . . . 43.56 112.766 179.416 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.464 HD21 ' CD1' ' B' ' 21' ' ' TRP . 1.3 mt -86.42 149.83 24.73 Favored 'General case' 0 C--O 1.254 1.301 0 CA-C-O 121.51 0.672 . . . . 35.84 110.676 -179.714 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.513 ' O ' ' N ' ' A' ' 20' ' ' ILE . 36.7 m-20 -141.36 104.47 4.61 Favored 'General case' 0 N--CA 1.456 -0.168 0 N-CA-C 109.153 -0.684 . . . . 55.68 109.153 169.228 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 19' ' ' ILE . . . . . 0.595 ' O ' ' CE3' ' A' ' 21' ' ' TRP . 2.2 mt 51.86 -47.37 0.02 OUTLIER 'Isoleucine or valine' 0 N--CA 1.478 0.929 0 N-CA-C 116.764 2.135 . . . . 48.29 116.764 176.993 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 20' ' ' ILE . . . . . 0.513 ' N ' ' O ' ' A' ' 18' ' ' ASP . 2.6 pt -70.77 70.75 0.12 Allowed 'Isoleucine or valine' 0 N--CA 1.475 0.802 0 C-N-CA 119.064 -1.054 . . . . 52.08 109.643 166.184 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.595 ' CE3' ' O ' ' A' ' 19' ' ' ILE . 18.7 p90 . . . . . 0 N--CA 1.451 -0.42 0 CA-C-N 114.268 -1.333 . . . . 50.33 109.874 178.188 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' B' B ' 101' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' B' B ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 101' ' ' HOH . . . . . 0.607 ' O ' ' HB2' ' A' ' 10' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 102' ' ' HOH . . . . . 0.469 ' O ' ' HA ' ' A' ' 12' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 106' ' ' HOH . . . . . 1.024 ' O ' ' SG ' ' A' ' 11' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_