data_3tq2_residue 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 3tq2 _Structure_validation_residue.Date_analyzed 2016-10-12 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 ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 1 C--O 1.308 4.157 . . . . . . . . 22.7 . . . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.2 -37.54 87.62 Favored 'General case' 0 C--O 1.26 1.629 1 O-C-N 129.309 4.131 . . . . 44.17 114.227 . . . . . . . . . 3 3 . 1 . 001 ecloud orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.9 t -69.17 -40.52 80.61 Favored 'Isoleucine or valine' 0 N--CA 1.477 0.913 0 N-CA-C 106.86 -1.533 . . . . 19.49 106.86 -177.812 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.4 m -62.83 -44.3 96.51 Favored 'General case' 0 C--O 1.246 0.902 0 CA-C-O 115.666 -2.111 . . . . 33.03 109.877 178.457 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.84 -41.71 91.99 Favored 'General case' 0 C--N 1.286 -2.166 0 O-C-N 125.867 1.98 . . . . 21.86 107.276 -177.83 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -64.67 -43.83 92.32 Favored 'General case' 0 C--O 1.274 2.376 0 O-C-N 124.819 1.324 . . . . 38.28 111.481 -176.716 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.36 81.45 Favored 'General case' 0 C--O 1.251 1.155 0 CA-C-O 115.648 -2.12 . . . . 40.64 108.453 177.662 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -71.55 -35.71 70.73 Favored 'General case' 0 C--N 1.299 -1.613 0 CA-C-N 121.84 2.109 . . . . 86.46 110.386 -177.16 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.36 -42.92 92.28 Favored 'General case' 0 C--O 1.251 1.136 0 O-C-N 126.416 2.323 . . . . 46.93 107.123 179.15 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 52.9 t -68.64 -38.17 78.63 Favored 'Isoleucine or valine' 0 C--O 1.259 1.556 0 O-C-N 125.579 1.799 . . . . 18.15 109.892 179.23 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.1 m -57.48 -45.4 84.91 Favored 'General case' 0 CA--C 1.511 -0.535 0 N-CA-C 113.16 0.8 . . . . 28.74 113.16 175.774 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.65 -38.62 77.2 Favored 'General case' 0 C--O 1.251 1.133 0 O-C-N 125.396 1.685 . . . . 24.87 108.452 -177.02 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 25.6 tp -66.92 -37.47 84.4 Favored 'General case' 0 CA--C 1.512 -0.503 0 O-C-N 119.787 -1.821 . . . . 28.51 110.672 177.298 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.8 -35.51 76.67 Favored 'General case' 0 C--O 1.246 0.871 0 O-C-N 117.651 -3.156 . . . . 42.41 113.666 174.114 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 -68.15 -44.29 76.35 Favored 'General case' 0 C--O 1.244 0.792 0 CA-C-O 114.302 -2.761 . . . . 40.92 108.02 177.567 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 15' ' ' GLN . . . . . 0.484 ' NE2' ' O ' ' A' ' 58' ' ' HOH . 71.8 mt-30 -55.06 -48.06 73.99 Favored 'General case' 0 C--O 1.262 1.745 0 O-C-N 127.235 2.834 . . . . 40.07 109.274 174.343 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 34.4 t80 -60.54 -45.95 91.96 Favored 'General case' 0 C--O 1.249 1.047 0 CA-C-O 116.607 -1.663 . . . . 29.32 110.663 -177.824 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 19.2 mt -58.21 -43.95 87.91 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-O 116.287 -1.816 . . . . 23.36 109.114 178.736 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.1 mtm -66.15 -36.38 82.96 Favored 'General case' 0 C--N 1.306 -1.312 0 O-C-N 125.673 1.858 . . . . 20.0 112.22 -179.887 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 26.9 tp -71.81 -39.05 70.11 Favored 'General case' 0 C--O 1.262 1.717 0 CA-C-O 117.434 -1.27 . . . . 23.14 109.805 178.553 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 25.7 mmm -56.46 -42.54 78.34 Favored 'General case' 0 C--O 1.252 1.22 0 CA-C-N 121.709 2.049 . . . . 36.34 110.692 171.364 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -63.81 -42.48 97.68 Favored 'General case' 0 C--O 1.245 0.845 0 CA-C-O 115.274 -2.298 . . . . 41.22 109.891 177.94 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 84.6 tttt -65.44 -45.07 85.26 Favored 'General case' 0 C--N 1.262 -3.201 0 O-C-N 128.191 3.432 . . . . 20.43 108.108 -174.504 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.4 t -67.07 -44.88 87.89 Favored 'Isoleucine or valine' 0 C--O 1.281 2.735 0 O-C-N 118.482 -2.636 . . . . 14.56 109.401 178.987 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 4.3 m -59.92 -40.73 89.83 Favored 'General case' 0 C--O 1.261 1.7 0 CA-C-N 122.504 2.411 . . . . 21.18 112.176 176.146 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.22 -39.51 92.85 Favored 'General case' 0 C--O 1.277 2.5 0 C-N-CA 117.918 -1.513 . . . . 12.08 109.308 -179.94 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 17.8 tp -66.49 -40.48 89.29 Favored 'General case' 0 C--O 1.302 3.843 0 O-C-N 121.663 -0.648 . . . . 14.88 110.604 179.256 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 62.8 tttm -60.2 -44.09 95.4 Favored 'General case' 0 C--O 1.265 1.888 0 CA-C-O 122.203 1.001 . . . . 16.54 109.8 178.577 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 40.1 tp10 -64.13 -43.59 94.78 Favored 'General case' 0 C--N 1.299 -1.607 0 O-C-N 119.474 -2.016 . . . . 17.05 109.897 178.709 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -60.96 -41.51 96.46 Favored 'General case' 0 C--O 1.288 3.088 0 O-C-N 126.592 2.432 . . . . 14.45 109.392 179.048 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 30' ' ' VAL . . . . . . . . . . . . . 81.0 t -68.81 -37.69 77.75 Favored 'Isoleucine or valine' 0 C--O 1.265 1.878 0 CA-C-N 121.01 1.732 . . . . 11.77 106.978 -178.978 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 11.1 m -66.73 -28.1 68.15 Favored 'General case' 0 C--O 1.262 1.715 0 CA-C-N 122.5 2.409 . . . . 15.12 111.82 177.965 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -67.74 -28.51 67.7 Favored 'General case' 0 C--N 1.277 -2.584 0 O-C-N 127.539 3.024 . . . . 16.3 108.524 175.234 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 92.1 mt -79.99 -40.59 27.59 Favored 'General case' 0 C--N 1.287 -2.127 0 CA-C-N 120.858 1.663 . . . . 18.09 113.39 174.186 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.36 123.51 8.86 Favored 'General case' 0 N--CA 1.437 -1.092 0 O-C-N 120.688 -1.257 . . . . 36.7 109.8 -171.509 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 CA--C 1.508 -0.67 0 N-CA-C 104.14 -2.541 . . . . 57.21 104.14 166.541 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 36' ' ' SO4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 37' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 38' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 39' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 40' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 41' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 42' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 43' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 44' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 45' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 46' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 47' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 48' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 49' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 50' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 51' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 52' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 53' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 54' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 55' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 56' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 57' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 58' ' ' HOH . . . . . 0.484 ' O ' ' NE2' ' A' ' 15' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 59' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 60' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 63' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 64' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 0' ' ' ACE . . . . . 0.608 ' CH3' ' H ' ' A' ' 4' ' ' ALA . . . . . . . . 1 C--O 1.308 4.157 . . . . . . . . 22.7 . . . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 1' ' ' LYS . . . . . 0.596 ' HD2' ' O ' ' A' ' 51' ' ' HOH . 0.1 OUTLIER -63.2 -37.54 87.62 Favored 'General case' 0 C--O 1.26 1.629 1 O-C-N 129.309 4.131 . . . . 44.17 114.227 . . . . . . . . . 4 4 . 1 . 001 ecloud build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.9 t -69.17 -40.52 80.61 Favored 'Isoleucine or valine' 0 N--CA 1.477 0.913 0 N-CA-C 106.86 -1.533 . . . . 19.49 106.86 -177.812 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 3' ' ' SER . . . . . 0.607 ' N ' ' H2 ' ' A' ' 0' ' ' ACE . 49.4 m -62.83 -44.3 96.51 Favored 'General case' 0 C--O 1.246 0.902 0 CA-C-O 115.666 -2.111 . . . . 33.03 109.877 178.457 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 4' ' ' ALA . . . . . 0.608 ' H ' ' CH3' ' A' ' 0' ' ' ACE . . . -59.84 -41.71 91.99 Favored 'General case' 0 C--N 1.286 -2.166 0 O-C-N 125.867 1.98 . . . . 21.86 107.276 -177.83 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -64.67 -43.83 92.32 Favored 'General case' 0 C--O 1.274 2.376 0 O-C-N 124.819 1.324 . . . . 38.28 111.481 -176.716 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 6' ' ' LYS . . . . . 0.503 ' HG2' ' O ' ' A' ' 3' ' ' SER . 0.0 OUTLIER -58.96 -39.36 81.45 Favored 'General case' 0 C--O 1.251 1.155 0 CA-C-O 115.648 -2.12 . . . . 40.64 108.453 177.662 . . . . . . . . 3 3 . 1 . 001 ecloud build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -71.55 -35.71 70.73 Favored 'General case' 0 C--N 1.299 -1.613 0 CA-C-N 121.84 2.109 . . . . 86.46 110.386 -177.16 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.36 -42.92 92.28 Favored 'General case' 0 C--O 1.251 1.136 0 O-C-N 126.416 2.323 . . . . 46.93 107.123 179.15 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' HD2' ' A' ' 13' ' ' LYS . 52.9 t -68.64 -38.17 78.63 Favored 'Isoleucine or valine' 0 C--O 1.259 1.556 0 O-C-N 125.579 1.799 . . . . 18.15 109.892 179.23 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.1 m -57.48 -45.4 84.91 Favored 'General case' 0 CA--C 1.511 -0.535 0 N-CA-C 113.16 0.8 . . . . 28.74 113.16 175.774 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 11' ' ' ALA . . . . . 0.421 ' O ' ' HG3' ' A' ' 15' ' ' GLN . . . -69.65 -38.62 77.2 Favored 'General case' 0 C--O 1.251 1.133 0 O-C-N 125.396 1.685 . . . . 24.87 108.452 -177.02 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 25.6 tp -66.92 -37.47 84.4 Favored 'General case' 0 CA--C 1.512 -0.503 0 O-C-N 119.787 -1.821 . . . . 28.51 110.672 177.298 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 13' ' ' LYS . . . . . 0.413 ' HD2' ' O ' ' A' ' 9' ' ' VAL . 0.0 OUTLIER -60.8 -35.51 76.67 Favored 'General case' 0 C--O 1.246 0.871 0 O-C-N 117.651 -3.156 . . . . 42.41 113.666 174.114 . . . . . . . . 3 3 . 1 . 001 ecloud build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 -68.15 -44.29 76.35 Favored 'General case' 0 C--O 1.244 0.792 0 CA-C-O 114.302 -2.761 . . . . 40.92 108.02 177.567 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 15' ' ' GLN . . . . . 0.421 ' HG3' ' O ' ' A' ' 11' ' ' ALA . 71.8 mt-30 -55.06 -48.06 73.99 Favored 'General case' 0 C--O 1.262 1.745 0 O-C-N 127.235 2.834 . . . . 40.07 109.274 174.343 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 34.4 t80 -60.54 -45.95 91.96 Favored 'General case' 0 C--O 1.249 1.047 0 CA-C-O 116.607 -1.663 . . . . 29.32 110.663 -177.824 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 19.2 mt -58.21 -43.95 87.91 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-O 116.287 -1.816 . . . . 23.36 109.114 178.736 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.1 mtm -66.15 -36.38 82.96 Favored 'General case' 0 C--N 1.306 -1.312 0 O-C-N 125.673 1.858 . . . . 20.0 112.22 -179.887 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 26.9 tp -71.81 -39.05 70.11 Favored 'General case' 0 C--O 1.262 1.717 0 CA-C-O 117.434 -1.27 . . . . 23.14 109.805 178.553 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 25.7 mmm -56.46 -42.54 78.34 Favored 'General case' 0 C--O 1.252 1.22 0 CA-C-N 121.709 2.049 . . . . 36.34 110.692 171.364 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -63.81 -42.48 97.68 Favored 'General case' 0 C--O 1.245 0.845 0 CA-C-O 115.274 -2.298 . . . . 41.22 109.891 177.94 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 84.6 tttt -65.44 -45.07 85.26 Favored 'General case' 0 C--N 1.262 -3.201 0 O-C-N 128.191 3.432 . . . . 20.43 108.108 -174.504 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.4 t -67.07 -44.88 87.89 Favored 'Isoleucine or valine' 0 C--O 1.281 2.735 0 O-C-N 118.482 -2.636 . . . . 14.56 109.401 178.987 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 4.3 m -59.92 -40.73 89.83 Favored 'General case' 0 C--O 1.261 1.7 0 CA-C-N 122.504 2.411 . . . . 21.18 112.176 176.146 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.22 -39.51 92.85 Favored 'General case' 0 C--O 1.277 2.5 0 C-N-CA 117.918 -1.513 . . . . 12.08 109.308 -179.94 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 17.8 tp -66.49 -40.48 89.29 Favored 'General case' 0 C--O 1.302 3.843 0 O-C-N 121.663 -0.648 . . . . 14.88 110.604 179.256 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 62.8 tttm -60.2 -44.09 95.4 Favored 'General case' 0 C--O 1.265 1.888 0 CA-C-O 122.203 1.001 . . . . 16.54 109.8 178.577 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 40.1 tp10 -64.13 -43.59 94.78 Favored 'General case' 0 C--N 1.299 -1.607 0 O-C-N 119.474 -2.016 . . . . 17.05 109.897 178.709 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -60.96 -41.51 96.46 Favored 'General case' 0 C--O 1.288 3.088 0 O-C-N 126.592 2.432 . . . . 14.45 109.392 179.048 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 30' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 60' ' ' HOH . 81.0 t -68.81 -37.69 77.75 Favored 'Isoleucine or valine' 0 C--O 1.265 1.878 0 CA-C-N 121.01 1.732 . . . . 11.77 106.978 -178.978 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 11.1 m -66.73 -28.1 68.15 Favored 'General case' 0 C--O 1.262 1.715 0 CA-C-N 122.5 2.409 . . . . 15.12 111.82 177.965 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -67.74 -28.51 67.7 Favored 'General case' 0 C--N 1.277 -2.584 0 O-C-N 127.539 3.024 . . . . 16.3 108.524 175.234 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 92.1 mt -79.99 -40.59 27.59 Favored 'General case' 0 C--N 1.287 -2.127 0 CA-C-N 120.858 1.663 . . . . 18.09 113.39 174.186 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 34' ' ' LYS . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -150.36 123.51 8.86 Favored 'General case' 0 N--CA 1.437 -1.092 0 O-C-N 120.688 -1.257 . . . . 36.7 109.8 -171.509 . . . . . . . . 3 3 . 1 . 001 ecloud build full ' A' A ' 35' ' ' GLU . . . . . 0.646 ' OXT' ' HG2' ' A' ' 35' ' ' GLU . 0.8 OUTLIER . . . . . 0 CA--C 1.508 -0.67 0 N-CA-C 104.14 -2.541 . . . . 57.21 104.14 166.541 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 36' ' ' SO4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 37' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 38' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 39' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 40' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 41' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 42' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 43' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 44' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 45' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 46' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 47' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 48' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 49' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 50' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 51' ' ' HOH . . . . . 0.596 ' O ' ' HD2' ' A' ' 1' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 52' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 53' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 54' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 55' ' ' HOH . . . . . 0.486 ' O ' ' H3 ' ' A' ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 56' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 57' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 58' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 59' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 60' ' ' HOH . . . . . 0.7 ' O ' HG22 ' A' ' 30' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 63' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 64' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 0' ' ' ACE . . . . . 0.608 ' CH3' ' H ' ' A' ' 4' ' ' ALA . . . . . . . . 1 C--O 1.308 4.157 . . . . . . . . 22.7 . . . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.596 ' HD2' ' O ' ' A' ' 51' ' ' HOH . 0.1 OUTLIER -63.2 -37.54 87.62 Favored 'General case' 0 C--O 1.26 1.629 1 O-C-N 129.309 4.131 . . . . 44.17 114.227 . . . . . . . . . 4 4 . 1 . 001 ecloud nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 65.9 t -69.17 -40.52 80.61 Favored 'Isoleucine or valine' 0 N--CA 1.477 0.913 0 N-CA-C 106.86 -1.533 . . . . 19.49 106.86 -177.812 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 3' ' ' SER . . . . . 0.607 ' N ' ' H2 ' ' A' ' 0' ' ' ACE . 49.4 m -62.83 -44.3 96.51 Favored 'General case' 0 C--O 1.246 0.902 0 CA-C-O 115.666 -2.111 . . . . 33.03 109.877 178.457 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.608 ' H ' ' CH3' ' A' ' 0' ' ' ACE . . . -59.84 -41.71 91.99 Favored 'General case' 0 C--N 1.286 -2.166 0 O-C-N 125.867 1.98 . . . . 21.86 107.276 -177.83 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -64.67 -43.83 92.32 Favored 'General case' 0 C--O 1.274 2.376 0 O-C-N 124.819 1.324 . . . . 38.28 111.481 -176.716 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.503 ' HG2' ' O ' ' A' ' 3' ' ' SER . 0.0 OUTLIER -58.96 -39.36 81.45 Favored 'General case' 0 C--O 1.251 1.155 0 CA-C-O 115.648 -2.12 . . . . 40.64 108.453 177.662 . . . . . . . . 3 3 . 1 . 001 ecloud nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -71.55 -35.71 70.73 Favored 'General case' 0 C--N 1.299 -1.613 0 CA-C-N 121.84 2.109 . . . . 86.46 110.386 -177.16 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.36 -42.92 92.28 Favored 'General case' 0 C--O 1.251 1.136 0 O-C-N 126.416 2.323 . . . . 46.93 107.123 179.15 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' HD2' ' A' ' 13' ' ' LYS . 52.9 t -68.64 -38.17 78.63 Favored 'Isoleucine or valine' 0 C--O 1.259 1.556 0 O-C-N 125.579 1.799 . . . . 18.15 109.892 179.23 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 40.1 m -57.48 -45.4 84.91 Favored 'General case' 0 CA--C 1.511 -0.535 0 N-CA-C 113.16 0.8 . . . . 28.74 113.16 175.774 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.421 ' O ' ' HG3' ' A' ' 15' ' ' GLN . . . -69.65 -38.62 77.2 Favored 'General case' 0 C--O 1.251 1.133 0 O-C-N 125.396 1.685 . . . . 24.87 108.452 -177.02 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 25.6 tp -66.92 -37.47 84.4 Favored 'General case' 0 CA--C 1.512 -0.503 0 O-C-N 119.787 -1.821 . . . . 28.51 110.672 177.298 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.413 ' HD2' ' O ' ' A' ' 9' ' ' VAL . 0.0 OUTLIER -60.8 -35.51 76.67 Favored 'General case' 0 C--O 1.246 0.871 0 O-C-N 117.651 -3.156 . . . . 42.41 113.666 174.114 . . . . . . . . 3 3 . 1 . 001 ecloud nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 -68.15 -44.29 76.35 Favored 'General case' 0 C--O 1.244 0.792 0 CA-C-O 114.302 -2.761 . . . . 40.92 108.02 177.567 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.421 ' HG3' ' O ' ' A' ' 11' ' ' ALA . 71.8 mt-30 -55.06 -48.06 73.99 Favored 'General case' 0 C--O 1.262 1.745 0 O-C-N 127.235 2.834 . . . . 40.07 109.274 174.343 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 16' ' ' PHE . . . . . . . . . . . . . 34.4 t80 -60.54 -45.95 91.96 Favored 'General case' 0 C--O 1.249 1.047 0 CA-C-O 116.607 -1.663 . . . . 29.32 110.663 -177.824 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 19.2 mt -58.21 -43.95 87.91 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-O 116.287 -1.816 . . . . 23.36 109.114 178.736 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.1 mtm -66.15 -36.38 82.96 Favored 'General case' 0 C--N 1.306 -1.312 0 O-C-N 125.673 1.858 . . . . 20.0 112.22 -179.887 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 26.9 tp -71.81 -39.05 70.11 Favored 'General case' 0 C--O 1.262 1.717 0 CA-C-O 117.434 -1.27 . . . . 23.14 109.805 178.553 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 25.7 mmm -56.46 -42.54 78.34 Favored 'General case' 0 C--O 1.252 1.22 0 CA-C-N 121.709 2.049 . . . . 36.34 110.692 171.364 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -63.81 -42.48 97.68 Favored 'General case' 0 C--O 1.245 0.845 0 CA-C-O 115.274 -2.298 . . . . 41.22 109.891 177.94 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 84.6 tttt -65.44 -45.07 85.26 Favored 'General case' 0 C--N 1.262 -3.201 0 O-C-N 128.191 3.432 . . . . 20.43 108.108 -174.504 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 96.4 t -67.07 -44.88 87.89 Favored 'Isoleucine or valine' 0 C--O 1.281 2.735 0 O-C-N 118.482 -2.636 . . . . 14.56 109.401 178.987 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 4.3 m -59.92 -40.73 89.83 Favored 'General case' 0 C--O 1.261 1.7 0 CA-C-N 122.504 2.411 . . . . 21.18 112.176 176.146 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.22 -39.51 92.85 Favored 'General case' 0 C--O 1.277 2.5 0 C-N-CA 117.918 -1.513 . . . . 12.08 109.308 -179.94 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 17.8 tp -66.49 -40.48 89.29 Favored 'General case' 0 C--O 1.302 3.843 0 O-C-N 121.663 -0.648 . . . . 14.88 110.604 179.256 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 62.8 tttm -60.2 -44.09 95.4 Favored 'General case' 0 C--O 1.265 1.888 0 CA-C-O 122.203 1.001 . . . . 16.54 109.8 178.577 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 40.1 tp10 -64.13 -43.59 94.78 Favored 'General case' 0 C--N 1.299 -1.607 0 O-C-N 119.474 -2.016 . . . . 17.05 109.897 178.709 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -60.96 -41.51 96.46 Favored 'General case' 0 C--O 1.288 3.088 0 O-C-N 126.592 2.432 . . . . 14.45 109.392 179.048 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 30' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 60' ' ' HOH . 81.0 t -68.81 -37.69 77.75 Favored 'Isoleucine or valine' 0 C--O 1.265 1.878 0 CA-C-N 121.01 1.732 . . . . 11.77 106.978 -178.978 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 11.1 m -66.73 -28.1 68.15 Favored 'General case' 0 C--O 1.262 1.715 0 CA-C-N 122.5 2.409 . . . . 15.12 111.82 177.965 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -67.74 -28.51 67.7 Favored 'General case' 0 C--N 1.277 -2.584 0 O-C-N 127.539 3.024 . . . . 16.3 108.524 175.234 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 92.1 mt -79.99 -40.59 27.59 Favored 'General case' 0 C--N 1.287 -2.127 0 CA-C-N 120.858 1.663 . . . . 18.09 113.39 174.186 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 34' ' ' LYS . . . . . 0.439 ' HG3' ' O ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -150.36 123.51 8.86 Favored 'General case' 0 N--CA 1.437 -1.092 0 O-C-N 120.688 -1.257 . . . . 36.7 109.8 -171.509 . . . . . . . . 3 3 . 1 . 001 ecloud nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.646 ' OXT' ' HG2' ' A' ' 35' ' ' GLU . 0.8 OUTLIER . . . . . 0 CA--C 1.508 -0.67 0 N-CA-C 104.14 -2.541 . . . . 57.21 104.14 166.541 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 36' ' ' SO4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 37' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 38' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 39' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 40' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 41' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 42' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 43' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 44' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 45' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 46' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 47' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 48' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 49' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 50' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 51' ' ' HOH . . . . . 0.596 ' O ' ' HD2' ' A' ' 1' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 52' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 53' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 54' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 55' ' ' HOH . . . . . 0.486 ' O ' ' H3 ' ' A' ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 56' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 57' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 58' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 59' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 60' ' ' HOH . . . . . 0.7 ' O ' HG22 ' A' ' 30' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 61' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 62' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 63' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 64' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_