data_1y5c_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 1y5c _Structure_validation_residue.Date_analyzed 2016-10-07 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 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 84.9 mtm180 . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.852 0.358 . . . . 0.0 111.314 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.1 ptm180 -60.73 -15.52 30.1 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.972 179.702 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -161.79 -129.11 0.02 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.074 -179.821 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -155.27 51.15 0.58 Allowed 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 121.063 0.459 . . . . 0.0 110.484 -179.646 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.4 p-90 -59.77 -159.84 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.474 -179.807 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -152.87 -49.69 0.1 Allowed 'General case' 0 C--O 1.232 0.145 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.453 179.627 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -171.91 35.74 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-O 120.931 0.396 . . . . 0.0 110.794 179.209 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 61.6 tttp -81.14 -39.1 26.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.172 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -62.75 -45.71 91.46 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.496 -0.775 . . . . 0.0 110.891 179.838 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.1 tp -62.35 136.44 57.92 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.935 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 0 CA-C-O 118.381 -1.233 . . . . 0.0 112.43 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.661 ' H2 ' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.488 1.434 0 CA-C-O 120.786 0.327 . . . . 0.0 111.299 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 40.7 ptt180 -56.54 -15.68 4.72 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.69 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -157.41 -128.14 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.659 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -155.52 54.74 0.62 Allowed 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.148 0.499 . . . . 0.0 110.577 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 4.4 p-90 -62.09 -143.33 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.562 -0.744 . . . . 0.0 111.372 -179.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 36.3 ptt180 -172.47 -50.04 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.113 0 CA-C-N 116.603 -0.272 . . . . 0.0 111.185 -179.888 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 25.1 ptm -174.6 37.92 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.966 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.555 ' NZ ' ' HB2' ' A' ' 8' ' ' LYS . 5.0 ttmp? -79.79 -35.81 38.0 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.267 179.547 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 66.0 mttm -57.9 -44.67 86.9 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.922 -179.891 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.9 tp -61.06 134.56 57.19 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.957 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.035 0 CA-C-O 118.44 -1.2 . . . . 0.0 112.449 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 73.9 mtt-85 . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 120.92 0.39 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.502 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.8 ptm180 -53.3 -34.87 59.11 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.007 -0.542 . . . . 0.0 111.669 -179.655 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.502 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -160.17 -142.57 0.09 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.734 0.302 . . . . 0.0 111.378 -179.901 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -140.36 56.46 1.6 Allowed 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.627 -179.675 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.502 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 4.6 p-90 -63.06 -143.38 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.328 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.044 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.674 ' HG3' ' H ' ' A' ' 7' ' ' MET . 34.8 ptt180 -169.4 -64.81 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 116.803 -0.181 . . . . 0.0 111.231 179.657 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.674 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.0 mtt -159.31 33.76 0.2 Allowed 'General case' 0 N--CA 1.463 0.213 0 CA-C-O 120.858 0.361 . . . . 0.0 110.403 179.421 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 59.6 mttp -76.89 -39.88 49.43 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.09 0.471 . . . . 0.0 110.146 179.873 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.414 ' HZ3' ' NH1' ' A' ' 2' ' ' ARG . 66.4 mttm -70.91 -42.65 69.66 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.838 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.406 ' HA ' HD12 ' A' ' 10' ' ' LEU . 59.4 tp -59.72 137.92 57.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.881 -179.905 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 0 CA-C-O 118.385 -1.231 . . . . 0.0 112.51 179.899 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.551 ' H1 ' ' HD2' ' A' ' 1' ' ' ARG . 8.8 mpt_? . . . . . 0 N--CA 1.485 1.3 0 CA-C-O 120.714 0.292 . . . . 0.0 110.943 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 38.0 ptt180 -59.37 -21.27 59.62 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.012 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.473 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -163.18 -141.31 0.06 Allowed 'General case' 0 CA--C 1.532 0.255 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.213 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 66.9 mt-30 -140.77 55.48 1.58 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.074 0.464 . . . . 0.0 110.312 -179.877 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.473 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -61.73 -149.75 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.48 -179.541 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.588 ' HD2' ' N ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER -167.58 -51.13 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.749 179.864 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.525 ' N ' ' HG2' ' A' ' 6' ' ' ARG . 26.3 ptt? -174.82 33.28 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.079 179.684 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 28.4 mtpp -89.06 -45.62 9.48 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.993 0.425 . . . . 0.0 110.611 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 ptmm? -65.91 -40.34 91.39 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.117 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.8 tp -60.03 -49.5 77.4 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.888 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.061 0 CA-C-O 118.418 -1.212 . . . . 0.0 112.524 179.855 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.686 ' HE ' ' HE1' ' A' ' 5' ' ' TRP . 37.7 ttt85 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.596 0.236 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -44.57 -41.59 6.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.099 -0.5 . . . . 0.0 111.751 -179.469 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.493 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -170.64 -135.93 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.892 0.377 . . . . 0.0 111.485 -179.707 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -145.07 53.72 1.21 Allowed 'General case' 0 C--N 1.331 -0.214 0 CA-C-O 121.194 0.521 . . . . 0.0 110.215 -179.816 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.686 ' HE1' ' HE ' ' A' ' 1' ' ' ARG . 6.1 p-90 -58.74 -155.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.456 -0.793 . . . . 0.0 111.51 -179.594 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -149.89 -61.81 0.21 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.777 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.4 ptp -176.15 44.22 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.034 179.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.4 mtpt -94.44 -50.21 5.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.367 -0.378 . . . . 0.0 111.153 -179.778 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 59.3 pttt -70.39 -41.15 73.4 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.349 -179.576 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.8 tp -61.09 134.6 57.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.871 0.367 . . . . 0.0 110.783 179.822 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.119 0 CA-C-O 118.372 -1.238 . . . . 0.0 112.534 -179.988 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.848 0.356 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 16.5 ptm180 -56.4 -33.18 65.53 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.519 -179.822 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -152.67 -134.1 0.05 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.774 0.321 . . . . 0.0 111.651 -179.875 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 -157.99 55.8 0.47 Allowed 'General case' 0 C--O 1.232 0.153 0 CA-C-O 121.035 0.445 . . . . 0.0 110.581 -179.172 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 6.8 p-90 -58.29 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.474 -179.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -151.92 -58.77 0.15 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.655 179.486 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.433 ' HB3' ' HE3' ' A' ' 7' ' ' MET . 21.9 ptp -175.94 42.47 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.818 179.802 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.783 ' HA ' ' HE2' ' A' ' 8' ' ' LYS . 10.5 mmpt? -91.25 -47.76 7.31 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.09 -179.841 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 pttp -68.15 -36.61 79.95 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.079 -0.51 . . . . 0.0 111.137 -179.576 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 64.4 tp -56.06 136.34 52.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.026 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.08 0 CA-C-O 118.263 -1.298 . . . . 0.0 112.536 179.991 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.5 mtp85 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.71 0.291 . . . . 0.0 111.097 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 45.9 ttt85 -50.76 -40.22 54.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.081 -0.509 . . . . 0.0 111.02 -179.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.496 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -171.36 -137.39 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.946 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 23.4 mt-30 -137.58 52.71 1.88 Allowed 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.052 0.453 . . . . 0.0 110.822 -179.779 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.496 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -62.76 -157.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.261 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 80.7 mtm180 -150.67 -56.31 0.16 Allowed 'General case' 0 C--N 1.333 -0.14 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.649 179.723 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.46 36.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.028 -0.533 . . . . 0.0 111.235 179.722 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.3 mttm -85.17 -47.66 9.91 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.082 0.467 . . . . 0.0 110.469 179.375 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.6 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -71.76 -35.89 70.23 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.759 179.814 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.3 tp -55.8 133.81 51.32 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.897 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.008 0 CA-C-O 118.39 -1.228 . . . . 0.0 112.442 -179.98 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 34.8 mmt180 . . . . . 0 N--CA 1.487 1.423 0 CA-C-O 120.681 0.277 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.417 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -145.92 29.69 1.09 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.495 -179.857 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.68 -130.9 0.01 OUTLIER 'General case' 0 CA--C 1.531 0.224 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.253 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -165.11 53.14 0.11 Allowed 'General case' 0 C--N 1.332 -0.158 0 CA-C-O 121.051 0.453 . . . . 0.0 110.422 -179.616 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -58.8 -157.02 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.617 -0.72 . . . . 0.0 111.437 -179.752 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 77.6 mtp180 -153.07 -52.71 0.11 Allowed 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.877 179.589 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.9 ptm -175.27 41.23 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.109 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.2 mmmt -88.08 -46.06 9.63 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.115 0.483 . . . . 0.0 110.548 179.747 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 18.0 ptpt -69.24 -38.79 78.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.628 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 52.4 tp -57.83 133.11 55.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.856 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.051 0 CA-C-O 118.384 -1.231 . . . . 0.0 112.582 -179.93 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? . . . . . 0 N--CA 1.487 1.388 0 CA-C-O 120.788 0.327 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.44 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.5 ptm180 -60.36 -29.56 68.99 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.762 179.864 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.525 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.3 OUTLIER -156.1 -132.5 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.969 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -145.76 53.8 1.17 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-O 121.02 0.438 . . . . 0.0 110.874 -179.67 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.525 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 2.4 p-90 -61.22 -149.85 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.416 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 24.7 mmm180 -151.77 -60.42 0.16 Allowed 'General case' 0 C--O 1.233 0.192 0 CA-C-N 116.472 -0.331 . . . . 0.0 111.17 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.437 ' HB2' ' HE1' ' A' ' 7' ' ' MET . 24.4 ptm -175.28 31.81 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.931 179.877 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 ptmm? -84.63 -39.17 18.98 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.249 179.395 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 28.2 mtpp -57.83 -40.04 79.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.729 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.8 tp -58.98 -45.5 90.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.022 -0.536 . . . . 0.0 110.872 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.159 0 CA-C-O 118.339 -1.256 . . . . 0.0 112.445 179.918 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 85.5 mtm180 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.693 0.283 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.45 ' HG3' HH11 ' A' ' 2' ' ' ARG . 0.0 OUTLIER -105.75 30.83 5.46 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.437 -0.347 . . . . 0.0 111.5 179.782 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.19 -141.15 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.265 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.92 179.52 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -147.08 60.24 1.18 Allowed 'General case' 0 C--O 1.23 0.077 0 CA-C-O 120.898 0.38 . . . . 0.0 110.994 -179.597 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.2 p-90 -63.77 -144.06 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.294 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.276 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.445 ' HG3' ' N ' ' A' ' 7' ' ' MET . 16.4 ptm180 -168.91 -51.44 0.02 OUTLIER 'General case' 0 C--O 1.232 0.17 0 O-C-N 122.377 -0.202 . . . . 0.0 111.454 -179.876 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.445 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.6 ptm -173.19 33.89 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.982 0.42 . . . . 0.0 111.037 179.821 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.0 tttp -81.97 -38.12 25.64 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.046 179.293 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 59.7 mttm -63.26 -46.01 88.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.52 -0.764 . . . . 0.0 110.792 179.848 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.9 mt -61.63 -47.54 84.93 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.635 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.419 -1.212 . . . . 0.0 112.652 -179.895 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.643 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 0.8 OUTLIER . . . . . 0 N--CA 1.485 1.312 0 N-CA-C 110.499 -0.185 . . . . 0.0 110.499 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.539 ' O ' ' HD3' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -73.59 -41.83 62.35 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-O 120.851 0.358 . . . . 0.0 110.429 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.603 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.08 -139.05 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.183 -179.714 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.8 mt-30 -135.1 54.15 1.95 Allowed 'General case' 0 C--O 1.231 0.128 0 CA-C-O 121.002 0.429 . . . . 0.0 110.866 -179.634 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.603 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 9.8 p-90 -63.7 -147.68 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.103 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.4 ' HG3' ' N ' ' A' ' 7' ' ' MET . 35.9 ptt180 -170.59 -50.39 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.537 -0.301 . . . . 0.0 111.007 179.506 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.4 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.9 ptt? -175.11 40.93 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.435 -0.348 . . . . 0.0 111.189 179.638 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.0 mmmt -90.47 -47.01 7.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.796 0.331 . . . . 0.0 110.933 179.786 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 21.8 pttp -68.82 -36.7 78.52 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.01 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.7 tp -55.23 132.6 48.11 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.115 0 CA-C-O 118.396 -1.225 . . . . 0.0 112.5 179.975 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 71.5 mtt-85 . . . . . 0 N--CA 1.486 1.35 0 CA-C-O 120.824 0.345 . . . . 0.0 111.279 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.568 HH11 ' HZ3' ' A' ' 9' ' ' LYS . 78.4 ttt180 -53.93 -39.64 66.05 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.018 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.634 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -169.9 -135.82 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.051 -179.766 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -132.63 55.07 1.91 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.991 0.424 . . . . 0.0 110.714 -179.776 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.634 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.4 p-90 -64.07 -144.1 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.007 -179.916 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.69 ' HG3' ' H ' ' A' ' 7' ' ' MET . 5.3 ptm180 -161.73 -66.63 0.06 Allowed 'General case' 0 C--N 1.331 -0.237 0 N-CA-C 111.427 0.158 . . . . 0.0 111.427 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.69 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.8 mtt -157.27 25.96 0.3 Allowed 'General case' 0 N--CA 1.463 0.205 0 CA-C-O 120.68 0.276 . . . . 0.0 110.877 179.502 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.576 ' NZ ' ' HB3' ' A' ' 8' ' ' LYS . 7.8 mtpm? -90.88 -43.43 10.03 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.83 0.347 . . . . 0.0 110.936 179.769 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.568 ' HZ3' HH11 ' A' ' 2' ' ' ARG . 28.8 mtpp -60.58 -39.76 89.22 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.116 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 60.3 tp -56.28 131.92 49.36 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.878 -179.734 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.428 -1.207 . . . . 0.0 112.532 179.928 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.8 ttt180 . . . . . 0 N--CA 1.485 1.293 0 CA-C-O 120.78 0.324 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.468 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -161.09 35.51 0.14 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.231 -179.692 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.59 -128.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.09 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 21.5 pt20 -162.46 53.63 0.21 Allowed 'General case' 0 C--N 1.331 -0.209 0 CA-C-O 121.153 0.501 . . . . 0.0 110.881 -179.594 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.4 p-90 -62.34 -145.71 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.213 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.495 ' HG3' ' H ' ' A' ' 7' ' ' MET . 15.7 ptp180 -163.96 -57.31 0.04 OUTLIER 'General case' 0 C--N 1.333 -0.147 0 CA-C-N 116.486 -0.324 . . . . 0.0 110.732 179.428 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.495 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 87.2 mtp -158.72 18.28 0.2 Allowed 'General case' 0 N--CA 1.463 0.197 0 CA-C-O 120.762 0.315 . . . . 0.0 110.847 179.055 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -79.39 -37.53 37.05 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-O 121.046 0.45 . . . . 0.0 110.269 179.456 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 24.6 ttmm -59.27 -44.86 92.42 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.8 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.4 tp -63.72 137.82 58.23 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.165 -179.855 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.031 0 CA-C-O 118.337 -1.257 . . . . 0.0 112.423 179.846 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.42 HH11 ' HG3' ' A' ' 1' ' ' ARG . 58.0 mtt85 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 121.026 0.441 . . . . 0.0 111.197 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.5 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.2 ptm180 -174.5 -34.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.823 -179.882 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.5 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -164.2 -133.59 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 116.36 -0.382 . . . . 0.0 111.251 179.511 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -152.6 56.51 0.81 Allowed 'General case' 0 C--N 1.333 -0.125 0 CA-C-O 121.219 0.533 . . . . 0.0 110.279 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.411 ' HB3' ' CE2' ' A' ' 3' ' ' TRP . 4.2 p-90 -58.97 -145.75 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.327 -0.851 . . . . 0.0 111.754 -179.518 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 12.9 ptp180 -166.38 -49.13 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.41 -0.359 . . . . 0.0 110.866 -179.834 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 22.8 ptm -168.67 22.78 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.265 179.405 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 tptt -77.03 -39.13 51.24 Favored 'General case' 0 C--N 1.327 -0.387 0 N-CA-C 109.169 -0.678 . . . . 0.0 109.169 178.562 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.465 ' C ' ' H ' ' A' ' 11' ' ' GLY . 26.1 ttpp -87.62 39.51 0.88 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.21 -0.904 . . . . 0.0 110.411 179.351 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.508 HD13 ' O ' ' A' ' 10' ' ' LEU . 1.4 pp -72.83 33.18 0.07 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 111.914 -179.868 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.465 ' H ' ' C ' ' A' ' 9' ' ' LYS . . . . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.361 -1.244 . . . . 0.0 112.486 179.721 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 78.3 mtp180 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.695 0.283 . . . . 0.0 111.111 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 42.9 ttt85 -52.2 -37.16 54.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.528 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.78 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.886 -179.888 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.1 pt20 -144.38 50.15 1.31 Allowed 'General case' 0 C--O 1.232 0.179 0 CA-C-O 121.129 0.49 . . . . 0.0 110.737 -179.76 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.528 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 5.9 p-90 -61.33 -155.84 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.528 -179.811 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 74.4 mtt-85 -148.05 -69.44 0.23 Allowed 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.433 179.651 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 67.2 mtt -155.9 30.61 0.36 Allowed 'General case' 0 C--O 1.232 0.174 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.437 179.441 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -86.92 -40.97 14.33 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.726 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -58.47 -46.91 85.65 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.922 -179.83 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.5 mt -75.53 -141.11 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.053 -0.521 . . . . 0.0 109.933 179.691 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.095 0 CA-C-O 118.36 -1.244 . . . . 0.0 112.994 178.795 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 . . . . . 0 N--CA 1.486 1.373 0 N-CA-C 110.583 -0.155 . . . . 0.0 110.583 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 54.7 ttp180 -64.33 -35.3 80.43 Favored 'General case' 0 C--O 1.232 0.179 0 CA-C-O 120.81 0.338 . . . . 0.0 110.635 179.83 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.481 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.82 -129.66 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.004 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -146.49 51.81 1.12 Allowed 'General case' 0 C--O 1.233 0.195 0 CA-C-O 120.98 0.419 . . . . 0.0 110.792 -179.571 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.481 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.9 p-90 -60.87 -156.28 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.486 -179.788 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -151.42 -57.34 0.15 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.787 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.7 ptt? -175.68 38.24 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.9 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -96.73 -50.29 4.74 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.047 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.688 ' NZ ' ' HB2' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -68.74 -37.55 79.52 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.006 -179.78 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.618 ' N ' ' HD3' ' A' ' 9' ' ' LYS . 51.5 tp -68.69 135.71 51.76 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.827 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.987 0 CA-C-O 118.436 -1.202 . . . . 0.0 112.519 -179.941 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.481 HH21 ' HE1' ' A' ' 5' ' ' TRP . 75.9 mtp180 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.756 0.312 . . . . 0.0 111.189 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.474 ' HD3' ' C ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -49.34 -36.75 22.27 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.635 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.474 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.3 -130.4 0.01 OUTLIER 'General case' 0 CA--C 1.532 0.268 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.057 179.598 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 23.7 pt20 -148.06 51.43 1.03 Allowed 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.103 0.478 . . . . 0.0 110.584 -179.707 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.481 ' HE1' HH21 ' A' ' 1' ' ' ARG . 7.1 p-90 -61.29 -155.95 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.657 -0.701 . . . . 0.0 111.448 -179.825 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 40.3 mmt180 -154.23 -59.16 0.12 Allowed 'General case' 0 C--N 1.332 -0.16 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.226 179.558 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 22.7 ptm -176.08 40.4 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.527 179.717 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.63 ' HB2' ' HZ3' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -87.24 -43.86 11.88 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.114 -0.494 . . . . 0.0 111.069 -179.711 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.3 pttt -71.0 -38.24 72.67 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.098 -0.501 . . . . 0.0 111.079 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 36.7 tp -79.01 48.06 0.82 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.102 0.477 . . . . 0.0 110.868 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.071 0 CA-C-O 118.379 -1.234 . . . . 0.0 112.569 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 42.1 ttt85 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.897 0.38 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.538 ' HD3' ' N ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -166.96 36.9 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.328 179.663 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -173.38 -137.74 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.258 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.772 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 67.8 mt-30 -143.73 53.82 1.32 Allowed 'General case' 0 C--O 1.233 0.198 0 CA-C-O 120.923 0.392 . . . . 0.0 111.312 -179.46 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.5 p-90 -66.66 -145.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.729 179.636 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.489 ' HG3' ' N ' ' A' ' 7' ' ' MET . 38.2 ptt180 -171.44 -51.97 0.02 OUTLIER 'General case' 0 C--O 1.231 0.126 0 CA-C-O 120.681 0.277 . . . . 0.0 111.067 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.489 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 22.8 ptt? -174.56 26.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.178 179.807 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 mmmm -81.83 -36.95 27.75 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.034 0.445 . . . . 0.0 110.127 179.158 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.515 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 6.9 mtpm? -56.41 -37.4 70.1 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.333 179.618 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.59 HD11 ' N ' ' A' ' 10' ' ' LEU . 9.5 mp -59.53 133.11 55.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.932 -0.577 . . . . 0.0 111.036 179.726 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.405 -1.219 . . . . 0.0 112.613 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.65 ' HG2' ' H ' ' A' ' 2' ' ' ARG . 16.5 ttm105 . . . . . 0 N--CA 1.486 1.354 0 N-CA-C 110.361 -0.237 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.65 ' H ' ' HG2' ' A' ' 1' ' ' ARG . 42.1 ttt85 -76.73 -37.17 56.49 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-O 120.922 0.391 . . . . 0.0 110.667 179.687 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -168.31 -131.33 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.987 -179.543 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.2 pt20 -152.97 57.29 0.79 Allowed 'General case' 0 C--N 1.332 -0.182 0 CA-C-O 121.149 0.499 . . . . 0.0 110.112 179.863 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . 0.465 ' CZ3' ' HA ' ' A' ' 7' ' ' MET . 3.1 p-90 -59.09 -151.22 0.0 OUTLIER 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 115.29 -0.868 . . . . 0.0 111.735 -179.558 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 41.3 mmt180 -146.2 -61.42 0.32 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.653 -0.249 . . . . 0.0 111.306 -179.796 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.465 ' HA ' ' CZ3' ' A' ' 5' ' ' TRP . 21.4 ptp -175.24 33.41 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.453 -0.339 . . . . 0.0 111.345 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -86.23 -40.19 15.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.95 0.405 . . . . 0.0 110.26 179.372 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 ttpp -61.61 -44.78 96.36 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.815 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.5 tp -61.47 -47.2 86.75 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.046 0 CA-C-O 118.397 -1.224 . . . . 0.0 112.496 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.675 ' HE ' ' H ' ' A' ' 2' ' ' ARG . 7.8 tpm_? . . . . . 0 N--CA 1.487 1.393 0 CA-C-O 120.681 0.277 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.675 ' H ' ' HE ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER -50.1 -33.74 19.69 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.316 179.652 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.402 ' H ' ' HG3' ' A' ' 1' ' ' ARG . 0.2 OUTLIER -169.37 -141.6 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.866 179.344 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -143.81 56.32 1.34 Allowed 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 120.929 0.395 . . . . 0.0 110.823 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -62.82 -144.56 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.317 -179.827 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -170.19 -51.23 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.191 0 CA-C-O 120.56 0.219 . . . . 0.0 111.345 -179.869 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.428 ' HB3' ' HE1' ' A' ' 7' ' ' MET . 21.1 ptp -174.79 35.28 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.354 -0.385 . . . . 0.0 110.904 179.658 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.7 tptt -86.05 -44.93 11.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.117 0.484 . . . . 0.0 110.271 179.529 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 57.1 pttt -96.98 38.33 1.24 Allowed 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.996 179.777 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 59.3 tp -65.83 132.54 48.93 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.949 179.894 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.994 0 CA-C-O 118.495 -1.169 . . . . 0.0 112.54 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 84.9 mtm180 . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.852 0.358 . . . . 0.0 111.314 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.1 ptm180 -60.73 -15.52 30.1 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.972 179.702 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -161.79 -129.11 0.02 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.074 -179.821 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -155.27 51.15 0.58 Allowed 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 121.063 0.459 . . . . 0.0 110.484 -179.646 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.4 p-90 -59.77 -159.84 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.474 -179.807 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -152.87 -49.69 0.1 Allowed 'General case' 0 C--O 1.232 0.145 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.453 179.627 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -171.91 35.74 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-O 120.931 0.396 . . . . 0.0 110.794 179.209 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 61.6 tttp -81.14 -39.1 26.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.172 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -62.75 -45.71 91.46 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.496 -0.775 . . . . 0.0 110.891 179.838 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.1 tp -62.35 136.44 57.92 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.935 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 0 CA-C-O 118.381 -1.233 . . . . 0.0 112.43 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.57 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.488 1.434 0 CA-C-O 120.786 0.327 . . . . 0.0 111.299 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 40.7 ptt180 -56.54 -15.68 4.72 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.69 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -157.41 -128.14 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.659 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 18.8 pt20 -155.52 54.74 0.62 Allowed 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.148 0.499 . . . . 0.0 110.577 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 4.4 p-90 -62.09 -143.33 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.562 -0.744 . . . . 0.0 111.372 -179.714 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 36.3 ptt180 -172.47 -50.04 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.113 0 CA-C-N 116.603 -0.272 . . . . 0.0 111.185 -179.888 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 25.1 ptm -174.6 37.92 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.966 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.564 ' NZ ' ' HB2' ' A' ' 8' ' ' LYS . 5.0 ttmp? -79.79 -35.81 38.0 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.267 179.547 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 66.0 mttm -57.9 -44.67 86.9 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.922 -179.891 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.9 tp -61.06 134.56 57.19 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.957 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.035 0 CA-C-O 118.44 -1.2 . . . . 0.0 112.449 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 73.9 mtt-85 . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 120.92 0.39 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.518 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.8 ptm180 -53.3 -34.87 59.11 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.007 -0.542 . . . . 0.0 111.669 -179.655 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.518 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -160.17 -142.57 0.09 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.734 0.302 . . . . 0.0 111.378 -179.901 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -140.36 56.46 1.6 Allowed 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.627 -179.675 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.497 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 4.6 p-90 -63.06 -143.38 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.328 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.044 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.689 ' HG3' ' H ' ' A' ' 7' ' ' MET . 34.8 ptt180 -169.4 -64.81 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 116.803 -0.181 . . . . 0.0 111.231 179.657 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.689 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.0 mtt -159.31 33.76 0.2 Allowed 'General case' 0 N--CA 1.463 0.213 0 CA-C-O 120.858 0.361 . . . . 0.0 110.403 179.421 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 59.6 mttp -76.89 -39.88 49.43 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.09 0.471 . . . . 0.0 110.146 179.873 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 66.4 mttm -70.91 -42.65 69.66 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.838 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 59.4 tp -59.72 137.92 57.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.881 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 0 CA-C-O 118.385 -1.231 . . . . 0.0 112.51 179.899 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.556 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 8.8 mpt_? . . . . . 0 N--CA 1.485 1.3 0 CA-C-O 120.714 0.292 . . . . 0.0 110.943 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 38.0 ptt180 -59.37 -21.27 59.62 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.012 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.464 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -163.18 -141.31 0.06 Allowed 'General case' 0 CA--C 1.532 0.255 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.213 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLN . . . . . 0.403 ' H ' ' HB2' ' A' ' 3' ' ' TRP . 66.9 mt-30 -140.77 55.48 1.58 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.074 0.464 . . . . 0.0 110.312 -179.877 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.464 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -61.73 -149.75 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.48 -179.541 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.572 ' HD2' ' N ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER -167.58 -51.13 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.749 179.864 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.513 ' N ' ' HG2' ' A' ' 6' ' ' ARG . 26.3 ptt? -174.82 33.28 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.079 179.684 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 28.4 mtpp -89.06 -45.62 9.48 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.993 0.425 . . . . 0.0 110.611 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 ptmm? -65.91 -40.34 91.39 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.117 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.8 tp -60.03 -49.5 77.4 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.888 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.061 0 CA-C-O 118.418 -1.212 . . . . 0.0 112.524 179.855 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.749 ' HE ' ' HE1' ' A' ' 5' ' ' TRP . 37.7 ttt85 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.596 0.236 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -44.57 -41.59 6.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.099 -0.5 . . . . 0.0 111.751 -179.469 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.482 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -170.64 -135.93 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.892 0.377 . . . . 0.0 111.485 -179.707 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -145.07 53.72 1.21 Allowed 'General case' 0 C--N 1.331 -0.214 0 CA-C-O 121.194 0.521 . . . . 0.0 110.215 -179.816 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.749 ' HE1' ' HE ' ' A' ' 1' ' ' ARG . 6.1 p-90 -58.74 -155.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.456 -0.793 . . . . 0.0 111.51 -179.594 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -149.89 -61.81 0.21 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.777 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.4 ptp -176.15 44.22 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.034 179.749 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.4 mtpt -94.44 -50.21 5.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.367 -0.378 . . . . 0.0 111.153 -179.778 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.402 ' HE2' ' CD2' ' A' ' 5' ' ' TRP . 59.3 pttt -70.39 -41.15 73.4 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.349 -179.576 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.8 tp -61.09 134.6 57.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.871 0.367 . . . . 0.0 110.783 179.822 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.119 0 CA-C-O 118.372 -1.238 . . . . 0.0 112.534 -179.988 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.848 0.356 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 16.5 ptm180 -56.4 -33.18 65.53 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.519 -179.822 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -152.67 -134.1 0.05 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.774 0.321 . . . . 0.0 111.651 -179.875 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 -157.99 55.8 0.47 Allowed 'General case' 0 C--O 1.232 0.153 0 CA-C-O 121.035 0.445 . . . . 0.0 110.581 -179.172 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.414 ' CE2' ' HE3' ' A' ' 9' ' ' LYS . 6.8 p-90 -58.29 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.474 -179.75 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -151.92 -58.77 0.15 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.655 179.486 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.9 ptp -175.94 42.47 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.818 179.802 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.806 ' HA ' ' HE2' ' A' ' 8' ' ' LYS . 10.5 mmpt? -91.25 -47.76 7.31 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.09 -179.841 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.414 ' HE3' ' CE2' ' A' ' 5' ' ' TRP . 22.2 pttp -68.15 -36.61 79.95 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.079 -0.51 . . . . 0.0 111.137 -179.576 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 64.4 tp -56.06 136.34 52.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.026 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.08 0 CA-C-O 118.263 -1.298 . . . . 0.0 112.536 179.991 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.5 mtp85 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.71 0.291 . . . . 0.0 111.097 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 45.9 ttt85 -50.76 -40.22 54.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.081 -0.509 . . . . 0.0 111.02 -179.912 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.487 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -171.36 -137.39 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.946 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -137.58 52.71 1.88 Allowed 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.052 0.453 . . . . 0.0 110.822 -179.779 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.487 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -62.76 -157.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.261 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 80.7 mtm180 -150.67 -56.31 0.16 Allowed 'General case' 0 C--N 1.333 -0.14 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.649 179.723 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.46 36.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.028 -0.533 . . . . 0.0 111.235 179.722 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.3 mttm -85.17 -47.66 9.91 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.082 0.467 . . . . 0.0 110.469 179.375 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.606 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -71.76 -35.89 70.23 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.759 179.814 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.3 tp -55.8 133.81 51.32 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.897 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.008 0 CA-C-O 118.39 -1.228 . . . . 0.0 112.442 -179.98 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 34.8 mmt180 . . . . . 0 N--CA 1.487 1.423 0 CA-C-O 120.681 0.277 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.428 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -145.92 29.69 1.09 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.495 -179.857 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.68 -130.9 0.01 OUTLIER 'General case' 0 CA--C 1.531 0.224 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.253 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -165.11 53.14 0.11 Allowed 'General case' 0 C--N 1.332 -0.158 0 CA-C-O 121.051 0.453 . . . . 0.0 110.422 -179.616 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -58.8 -157.02 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.617 -0.72 . . . . 0.0 111.437 -179.752 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 77.6 mtp180 -153.07 -52.71 0.11 Allowed 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.877 179.589 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.9 ptm -175.27 41.23 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.109 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.2 mmmt -88.08 -46.06 9.63 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.115 0.483 . . . . 0.0 110.548 179.747 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 18.0 ptpt -69.24 -38.79 78.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.628 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 52.4 tp -57.83 133.11 55.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.856 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.051 0 CA-C-O 118.384 -1.231 . . . . 0.0 112.582 -179.93 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? . . . . . 0 N--CA 1.487 1.388 0 CA-C-O 120.788 0.327 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.46 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.5 ptm180 -60.36 -29.56 68.99 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.762 179.864 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.522 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.3 OUTLIER -156.1 -132.5 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.969 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 19.4 pt20 -145.76 53.8 1.17 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-O 121.02 0.438 . . . . 0.0 110.874 -179.67 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.522 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 2.4 p-90 -61.22 -149.85 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.416 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 24.7 mmm180 -151.77 -60.42 0.16 Allowed 'General case' 0 C--O 1.233 0.192 0 CA-C-N 116.472 -0.331 . . . . 0.0 111.17 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.4 ' HA ' ' CZ3' ' A' ' 5' ' ' TRP . 24.4 ptm -175.28 31.81 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.931 179.877 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 ptmm? -84.63 -39.17 18.98 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.249 179.395 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 28.2 mtpp -57.83 -40.04 79.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.729 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.8 tp -58.98 -45.5 90.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.022 -0.536 . . . . 0.0 110.872 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.159 0 CA-C-O 118.339 -1.256 . . . . 0.0 112.445 179.918 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 85.5 mtm180 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.693 0.283 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.456 ' HG3' HH11 ' A' ' 2' ' ' ARG . 0.0 OUTLIER -105.75 30.83 5.46 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.437 -0.347 . . . . 0.0 111.5 179.782 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.19 -141.15 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.265 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.92 179.52 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -147.08 60.24 1.18 Allowed 'General case' 0 C--O 1.23 0.077 0 CA-C-O 120.898 0.38 . . . . 0.0 110.994 -179.597 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.2 p-90 -63.77 -144.06 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.294 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.276 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.454 ' HG3' ' N ' ' A' ' 7' ' ' MET . 16.4 ptm180 -168.91 -51.44 0.02 OUTLIER 'General case' 0 C--O 1.232 0.17 0 O-C-N 122.377 -0.202 . . . . 0.0 111.454 -179.876 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.454 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.6 ptm -173.19 33.89 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.982 0.42 . . . . 0.0 111.037 179.821 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.0 tttp -81.97 -38.12 25.64 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.046 179.293 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 59.7 mttm -63.26 -46.01 88.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.52 -0.764 . . . . 0.0 110.792 179.848 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.9 mt -61.63 -47.54 84.93 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.635 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.419 -1.212 . . . . 0.0 112.652 -179.895 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.649 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 0.8 OUTLIER . . . . . 0 N--CA 1.485 1.312 0 N-CA-C 110.499 -0.185 . . . . 0.0 110.499 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.546 ' O ' ' HD3' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -73.59 -41.83 62.35 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-O 120.851 0.358 . . . . 0.0 110.429 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.597 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.08 -139.05 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.183 -179.714 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.8 mt-30 -135.1 54.15 1.95 Allowed 'General case' 0 C--O 1.231 0.128 0 CA-C-O 121.002 0.429 . . . . 0.0 110.866 -179.634 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.597 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 9.8 p-90 -63.7 -147.68 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.103 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.405 ' HG3' ' N ' ' A' ' 7' ' ' MET . 35.9 ptt180 -170.59 -50.39 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.537 -0.301 . . . . 0.0 111.007 179.506 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.405 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.9 ptt? -175.11 40.93 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.435 -0.348 . . . . 0.0 111.189 179.638 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.0 mmmt -90.47 -47.01 7.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.796 0.331 . . . . 0.0 110.933 179.786 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 21.8 pttp -68.82 -36.7 78.52 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.01 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.7 tp -55.23 132.6 48.11 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.115 0 CA-C-O 118.396 -1.225 . . . . 0.0 112.5 179.975 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 71.5 mtt-85 . . . . . 0 N--CA 1.486 1.35 0 CA-C-O 120.824 0.345 . . . . 0.0 111.279 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -53.93 -39.64 66.05 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.634 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -169.9 -135.82 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.051 -179.766 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -132.63 55.07 1.91 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.991 0.424 . . . . 0.0 110.714 -179.776 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.634 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.4 p-90 -64.07 -144.1 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.007 -179.916 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.697 ' HG3' ' H ' ' A' ' 7' ' ' MET . 5.3 ptm180 -161.73 -66.63 0.06 Allowed 'General case' 0 C--N 1.331 -0.237 0 N-CA-C 111.427 0.158 . . . . 0.0 111.427 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.697 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.8 mtt -157.27 25.96 0.3 Allowed 'General case' 0 N--CA 1.463 0.205 0 CA-C-O 120.68 0.276 . . . . 0.0 110.877 179.502 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.582 ' NZ ' ' HB3' ' A' ' 8' ' ' LYS . 7.8 mtpm? -90.88 -43.43 10.03 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.83 0.347 . . . . 0.0 110.936 179.769 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.518 ' HD2' ' HE1' ' A' ' 3' ' ' TRP . 28.8 mtpp -60.58 -39.76 89.22 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.116 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 60.3 tp -56.28 131.92 49.36 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.878 -179.734 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.428 -1.207 . . . . 0.0 112.532 179.928 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.8 ttt180 . . . . . 0 N--CA 1.485 1.293 0 CA-C-O 120.78 0.324 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.476 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -161.09 35.51 0.14 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.231 -179.692 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.59 -128.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.09 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 21.5 pt20 -162.46 53.63 0.21 Allowed 'General case' 0 C--N 1.331 -0.209 0 CA-C-O 121.153 0.501 . . . . 0.0 110.881 -179.594 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.416 ' CZ3' ' HB3' ' A' ' 9' ' ' LYS . 5.4 p-90 -62.34 -145.71 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.213 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.514 ' HG3' ' H ' ' A' ' 7' ' ' MET . 15.7 ptp180 -163.96 -57.31 0.04 OUTLIER 'General case' 0 C--N 1.333 -0.147 0 CA-C-N 116.486 -0.324 . . . . 0.0 110.732 179.428 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.514 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 87.2 mtp -158.72 18.28 0.2 Allowed 'General case' 0 N--CA 1.463 0.197 0 CA-C-O 120.762 0.315 . . . . 0.0 110.847 179.055 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -79.39 -37.53 37.05 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-O 121.046 0.45 . . . . 0.0 110.269 179.456 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HB3' ' CZ3' ' A' ' 5' ' ' TRP . 24.6 ttmm -59.27 -44.86 92.42 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.8 179.804 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.4 tp -63.72 137.82 58.23 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.165 -179.855 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.031 0 CA-C-O 118.337 -1.257 . . . . 0.0 112.423 179.846 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.419 HH11 ' HG3' ' A' ' 1' ' ' ARG . 58.0 mtt85 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 121.026 0.441 . . . . 0.0 111.197 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.516 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.2 ptm180 -174.5 -34.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.823 -179.882 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.516 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -164.2 -133.59 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 116.36 -0.382 . . . . 0.0 111.251 179.511 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -152.6 56.51 0.81 Allowed 'General case' 0 C--N 1.333 -0.125 0 CA-C-O 121.219 0.533 . . . . 0.0 110.279 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.416 ' HB3' ' CE2' ' A' ' 3' ' ' TRP . 4.2 p-90 -58.97 -145.75 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.327 -0.851 . . . . 0.0 111.754 -179.518 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.402 ' HG3' ' N ' ' A' ' 7' ' ' MET . 12.9 ptp180 -166.38 -49.13 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.41 -0.359 . . . . 0.0 110.866 -179.834 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.402 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 22.8 ptm -168.67 22.78 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.265 179.405 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 tptt -77.03 -39.13 51.24 Favored 'General case' 0 C--N 1.327 -0.387 0 N-CA-C 109.169 -0.678 . . . . 0.0 109.169 178.562 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.429 ' HG2' ' O ' ' A' ' 9' ' ' LYS . 26.1 ttpp -87.62 39.51 0.88 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.21 -0.904 . . . . 0.0 110.411 179.351 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.4 pp -72.83 33.18 0.07 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 111.914 -179.868 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.42 ' H ' ' C ' ' A' ' 9' ' ' LYS . . . . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.361 -1.244 . . . . 0.0 112.486 179.721 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 78.3 mtp180 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.695 0.283 . . . . 0.0 111.111 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 42.9 ttt85 -52.2 -37.16 54.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.525 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.78 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.886 -179.888 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.1 pt20 -144.38 50.15 1.31 Allowed 'General case' 0 C--O 1.232 0.179 0 CA-C-O 121.129 0.49 . . . . 0.0 110.737 -179.76 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.525 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 5.9 p-90 -61.33 -155.84 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.528 -179.811 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 74.4 mtt-85 -148.05 -69.44 0.23 Allowed 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.433 179.651 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 67.2 mtt -155.9 30.61 0.36 Allowed 'General case' 0 C--O 1.232 0.174 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.437 179.441 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -86.92 -40.97 14.33 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.726 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -58.47 -46.91 85.65 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.922 -179.83 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.5 mt -75.53 -141.11 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.053 -0.521 . . . . 0.0 109.933 179.691 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.095 0 CA-C-O 118.36 -1.244 . . . . 0.0 112.994 178.795 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 . . . . . 0 N--CA 1.486 1.373 0 N-CA-C 110.583 -0.155 . . . . 0.0 110.583 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 54.7 ttp180 -64.33 -35.3 80.43 Favored 'General case' 0 C--O 1.232 0.179 0 CA-C-O 120.81 0.338 . . . . 0.0 110.635 179.83 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.475 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.82 -129.66 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.004 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -146.49 51.81 1.12 Allowed 'General case' 0 C--O 1.233 0.195 0 CA-C-O 120.98 0.419 . . . . 0.0 110.792 -179.571 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.475 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.9 p-90 -60.87 -156.28 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.486 -179.788 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -151.42 -57.34 0.15 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.787 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.7 ptt? -175.68 38.24 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.9 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -96.73 -50.29 4.74 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.047 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.686 ' NZ ' ' HB2' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -68.74 -37.55 79.52 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.006 -179.78 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.626 ' N ' ' HD3' ' A' ' 9' ' ' LYS . 51.5 tp -68.69 135.71 51.76 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.827 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.987 0 CA-C-O 118.436 -1.202 . . . . 0.0 112.519 -179.941 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.526 HH21 ' HE1' ' A' ' 5' ' ' TRP . 75.9 mtp180 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.756 0.312 . . . . 0.0 111.189 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.479 ' HD3' ' C ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -49.34 -36.75 22.27 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.635 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.468 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.3 -130.4 0.01 OUTLIER 'General case' 0 CA--C 1.532 0.268 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.057 179.598 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 23.7 pt20 -148.06 51.43 1.03 Allowed 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.103 0.478 . . . . 0.0 110.584 -179.707 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.526 ' HE1' HH21 ' A' ' 1' ' ' ARG . 7.1 p-90 -61.29 -155.95 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.657 -0.701 . . . . 0.0 111.448 -179.825 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 40.3 mmt180 -154.23 -59.16 0.12 Allowed 'General case' 0 C--N 1.332 -0.16 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.226 179.558 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 22.7 ptm -176.08 40.4 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.527 179.717 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.554 ' NZ ' ' HB2' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -87.24 -43.86 11.88 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.114 -0.494 . . . . 0.0 111.069 -179.711 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.3 pttt -71.0 -38.24 72.67 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.098 -0.501 . . . . 0.0 111.079 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.41 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 36.7 tp -79.01 48.06 0.82 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.102 0.477 . . . . 0.0 110.868 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.071 0 CA-C-O 118.379 -1.234 . . . . 0.0 112.569 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 42.1 ttt85 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.897 0.38 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.546 ' HD3' ' N ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -166.96 36.9 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.328 179.663 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -173.38 -137.74 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.258 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.772 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 67.8 mt-30 -143.73 53.82 1.32 Allowed 'General case' 0 C--O 1.233 0.198 0 CA-C-O 120.923 0.392 . . . . 0.0 111.312 -179.46 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.5 p-90 -66.66 -145.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.729 179.636 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.499 ' HG3' ' N ' ' A' ' 7' ' ' MET . 38.2 ptt180 -171.44 -51.97 0.02 OUTLIER 'General case' 0 C--O 1.231 0.126 0 CA-C-O 120.681 0.277 . . . . 0.0 111.067 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.499 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 22.8 ptt? -174.56 26.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.178 179.807 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 mmmm -81.83 -36.95 27.75 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.034 0.445 . . . . 0.0 110.127 179.158 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.523 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 6.9 mtpm? -56.41 -37.4 70.1 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.333 179.618 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.5 mp -59.53 133.11 55.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.932 -0.577 . . . . 0.0 111.036 179.726 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.405 -1.219 . . . . 0.0 112.613 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.648 ' HG2' ' H ' ' A' ' 2' ' ' ARG . 16.5 ttm105 . . . . . 0 N--CA 1.486 1.354 0 N-CA-C 110.361 -0.237 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.648 ' H ' ' HG2' ' A' ' 1' ' ' ARG . 42.1 ttt85 -76.73 -37.17 56.49 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-O 120.922 0.391 . . . . 0.0 110.667 179.687 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -168.31 -131.33 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.987 -179.543 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.2 pt20 -152.97 57.29 0.79 Allowed 'General case' 0 C--N 1.332 -0.182 0 CA-C-O 121.149 0.499 . . . . 0.0 110.112 179.863 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' TRP . . . . . 0.478 ' CZ3' ' HA ' ' A' ' 7' ' ' MET . 3.1 p-90 -59.09 -151.22 0.0 OUTLIER 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 115.29 -0.868 . . . . 0.0 111.735 -179.558 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 41.3 mmt180 -146.2 -61.42 0.32 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.653 -0.249 . . . . 0.0 111.306 -179.796 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.478 ' HA ' ' CZ3' ' A' ' 5' ' ' TRP . 21.4 ptp -175.24 33.41 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.453 -0.339 . . . . 0.0 111.345 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -86.23 -40.19 15.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.95 0.405 . . . . 0.0 110.26 179.372 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 ttpp -61.61 -44.78 96.36 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.815 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.5 tp -61.47 -47.2 86.75 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.046 0 CA-C-O 118.397 -1.224 . . . . 0.0 112.496 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.707 ' HE ' ' H ' ' A' ' 2' ' ' ARG . 7.8 tpm_? . . . . . 0 N--CA 1.487 1.393 0 CA-C-O 120.681 0.277 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.707 ' H ' ' HE ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER -50.1 -33.74 19.69 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.316 179.652 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.439 ' H ' ' HG3' ' A' ' 1' ' ' ARG . 0.2 OUTLIER -169.37 -141.6 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.866 179.344 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 75.3 mt-30 -143.81 56.32 1.34 Allowed 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 120.929 0.395 . . . . 0.0 110.823 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -62.82 -144.56 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.317 -179.827 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -170.19 -51.23 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.191 0 CA-C-O 120.56 0.219 . . . . 0.0 111.345 -179.869 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.1 ptp -174.79 35.28 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.354 -0.385 . . . . 0.0 110.904 179.658 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.7 tptt -86.05 -44.93 11.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.117 0.484 . . . . 0.0 110.271 179.529 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 57.1 pttt -96.98 38.33 1.24 Allowed 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.996 179.777 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 59.3 tp -65.83 132.54 48.93 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.949 179.894 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.994 0 CA-C-O 118.495 -1.169 . . . . 0.0 112.54 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 84.9 mtm180 . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.852 0.358 . . . . 0.0 111.314 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.1 ptm180 -60.73 -15.52 30.1 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.972 179.702 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -161.79 -129.11 0.02 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.074 -179.821 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -155.27 51.15 0.58 Allowed 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 121.063 0.459 . . . . 0.0 110.484 -179.646 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.4 p-90 -59.77 -159.84 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.474 -179.807 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.8 mtt180 -152.87 -49.69 0.1 Allowed 'General case' 0 C--O 1.232 0.145 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.453 179.627 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -171.91 35.74 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-O 120.931 0.396 . . . . 0.0 110.794 179.209 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 61.6 tttp -81.14 -39.1 26.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.172 179.339 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 95.2 mttt -62.75 -45.71 91.46 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.496 -0.775 . . . . 0.0 110.891 179.838 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.1 tp -62.35 136.44 57.92 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.935 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 0 CA-C-O 118.381 -1.233 . . . . 0.0 112.43 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.57 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.488 1.434 0 CA-C-O 120.786 0.327 . . . . 0.0 111.299 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 40.7 ptt180 -56.54 -15.68 4.72 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.69 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -157.41 -128.14 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.659 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -155.52 54.74 0.62 Allowed 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.148 0.499 . . . . 0.0 110.577 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 4.4 p-90 -62.09 -143.33 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.562 -0.744 . . . . 0.0 111.372 -179.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 36.3 ptt180 -172.47 -50.04 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.113 0 CA-C-N 116.603 -0.272 . . . . 0.0 111.185 -179.888 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 25.1 ptm -174.6 37.92 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.966 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.564 ' NZ ' ' HB2' ' A' ' 8' ' ' LYS . 5.0 ttmp? -79.79 -35.81 38.0 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.267 179.547 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 66.0 mttm -57.9 -44.67 86.9 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.922 -179.891 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.9 tp -61.06 134.56 57.19 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.957 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.035 0 CA-C-O 118.44 -1.2 . . . . 0.0 112.449 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 73.9 mtt-85 . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 120.92 0.39 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.518 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.8 ptm180 -53.3 -34.87 59.11 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.007 -0.542 . . . . 0.0 111.669 -179.655 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.518 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -160.17 -142.57 0.09 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.734 0.302 . . . . 0.0 111.378 -179.901 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -140.36 56.46 1.6 Allowed 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.627 -179.675 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.497 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 4.6 p-90 -63.06 -143.38 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.328 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.044 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.689 ' HG3' ' H ' ' A' ' 7' ' ' MET . 34.8 ptt180 -169.4 -64.81 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 116.803 -0.181 . . . . 0.0 111.231 179.657 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.689 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.0 mtt -159.31 33.76 0.2 Allowed 'General case' 0 N--CA 1.463 0.213 0 CA-C-O 120.858 0.361 . . . . 0.0 110.403 179.421 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 59.6 mttp -76.89 -39.88 49.43 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.09 0.471 . . . . 0.0 110.146 179.873 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 66.4 mttm -70.91 -42.65 69.66 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.838 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 59.4 tp -59.72 137.92 57.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.881 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 0 CA-C-O 118.385 -1.231 . . . . 0.0 112.51 179.899 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.556 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 8.8 mpt_? . . . . . 0 N--CA 1.485 1.3 0 CA-C-O 120.714 0.292 . . . . 0.0 110.943 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 38.0 ptt180 -59.37 -21.27 59.62 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.012 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.464 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -163.18 -141.31 0.06 Allowed 'General case' 0 CA--C 1.532 0.255 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.213 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . 0.403 ' H ' ' HB2' ' A' ' 3' ' ' TRP . 66.9 mt-30 -140.77 55.48 1.58 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.074 0.464 . . . . 0.0 110.312 -179.877 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.464 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -61.73 -149.75 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.48 -179.541 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.572 ' HD2' ' N ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER -167.58 -51.13 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.749 179.864 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.513 ' N ' ' HG2' ' A' ' 6' ' ' ARG . 26.3 ptt? -174.82 33.28 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.079 179.684 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 28.4 mtpp -89.06 -45.62 9.48 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.993 0.425 . . . . 0.0 110.611 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 ptmm? -65.91 -40.34 91.39 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.117 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.8 tp -60.03 -49.5 77.4 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.888 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.061 0 CA-C-O 118.418 -1.212 . . . . 0.0 112.524 179.855 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.749 ' HE ' ' HE1' ' A' ' 5' ' ' TRP . 37.7 ttt85 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.596 0.236 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -44.57 -41.59 6.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.099 -0.5 . . . . 0.0 111.751 -179.469 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.482 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -170.64 -135.93 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.892 0.377 . . . . 0.0 111.485 -179.707 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -145.07 53.72 1.21 Allowed 'General case' 0 C--N 1.331 -0.214 0 CA-C-O 121.194 0.521 . . . . 0.0 110.215 -179.816 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.749 ' HE1' ' HE ' ' A' ' 1' ' ' ARG . 6.1 p-90 -58.74 -155.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.456 -0.793 . . . . 0.0 111.51 -179.594 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -149.89 -61.81 0.21 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.777 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.4 ptp -176.15 44.22 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.034 179.749 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.4 mtpt -94.44 -50.21 5.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.367 -0.378 . . . . 0.0 111.153 -179.778 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.402 ' HE2' ' CD2' ' A' ' 5' ' ' TRP . 59.3 pttt -70.39 -41.15 73.4 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.349 -179.576 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.8 tp -61.09 134.6 57.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.871 0.367 . . . . 0.0 110.783 179.822 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.119 0 CA-C-O 118.372 -1.238 . . . . 0.0 112.534 -179.988 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.848 0.356 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 16.5 ptm180 -56.4 -33.18 65.53 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.519 -179.822 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -152.67 -134.1 0.05 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.774 0.321 . . . . 0.0 111.651 -179.875 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 -157.99 55.8 0.47 Allowed 'General case' 0 C--O 1.232 0.153 0 CA-C-O 121.035 0.445 . . . . 0.0 110.581 -179.172 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.414 ' CE2' ' HE3' ' A' ' 9' ' ' LYS . 6.8 p-90 -58.29 -155.85 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.474 -179.75 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -151.92 -58.77 0.15 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.655 179.486 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.9 ptp -175.94 42.47 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.818 179.802 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.806 ' HA ' ' HE2' ' A' ' 8' ' ' LYS . 10.5 mmpt? -91.25 -47.76 7.31 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.09 -179.841 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.414 ' HE3' ' CE2' ' A' ' 5' ' ' TRP . 22.2 pttp -68.15 -36.61 79.95 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.079 -0.51 . . . . 0.0 111.137 -179.576 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 64.4 tp -56.06 136.34 52.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.026 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.08 0 CA-C-O 118.263 -1.298 . . . . 0.0 112.536 179.991 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.5 mtp85 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.71 0.291 . . . . 0.0 111.097 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 45.9 ttt85 -50.76 -40.22 54.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.081 -0.509 . . . . 0.0 111.02 -179.912 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.487 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -171.36 -137.39 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.946 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 23.4 mt-30 -137.58 52.71 1.88 Allowed 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.052 0.453 . . . . 0.0 110.822 -179.779 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.487 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.3 p-90 -62.76 -157.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.261 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 80.7 mtm180 -150.67 -56.31 0.16 Allowed 'General case' 0 C--N 1.333 -0.14 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.649 179.723 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -175.46 36.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.028 -0.533 . . . . 0.0 111.235 179.722 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.3 mttm -85.17 -47.66 9.91 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.082 0.467 . . . . 0.0 110.469 179.375 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.606 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -71.76 -35.89 70.23 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.759 179.814 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 63.3 tp -55.8 133.81 51.32 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.897 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.008 0 CA-C-O 118.39 -1.228 . . . . 0.0 112.442 -179.98 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 34.8 mmt180 . . . . . 0 N--CA 1.487 1.423 0 CA-C-O 120.681 0.277 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.428 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -145.92 29.69 1.09 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.495 -179.857 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.68 -130.9 0.01 OUTLIER 'General case' 0 CA--C 1.531 0.224 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.253 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 16.9 pt20 -165.11 53.14 0.11 Allowed 'General case' 0 C--N 1.332 -0.158 0 CA-C-O 121.051 0.453 . . . . 0.0 110.422 -179.616 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -58.8 -157.02 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.617 -0.72 . . . . 0.0 111.437 -179.752 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 77.6 mtp180 -153.07 -52.71 0.11 Allowed 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.877 179.589 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.9 ptm -175.27 41.23 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.109 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.2 mmmt -88.08 -46.06 9.63 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.115 0.483 . . . . 0.0 110.548 179.747 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 18.0 ptpt -69.24 -38.79 78.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.628 179.743 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 52.4 tp -57.83 133.11 55.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.856 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.051 0 CA-C-O 118.384 -1.231 . . . . 0.0 112.582 -179.93 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.5 mmp_? . . . . . 0 N--CA 1.487 1.388 0 CA-C-O 120.788 0.327 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.46 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.5 ptm180 -60.36 -29.56 68.99 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.762 179.864 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.522 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.3 OUTLIER -156.1 -132.5 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.969 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -145.76 53.8 1.17 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-O 121.02 0.438 . . . . 0.0 110.874 -179.67 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.522 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 2.4 p-90 -61.22 -149.85 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.739 -0.664 . . . . 0.0 111.416 -179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 24.7 mmm180 -151.77 -60.42 0.16 Allowed 'General case' 0 C--O 1.233 0.192 0 CA-C-N 116.472 -0.331 . . . . 0.0 111.17 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.4 ' HA ' ' CZ3' ' A' ' 5' ' ' TRP . 24.4 ptm -175.28 31.81 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.931 179.877 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 ptmm? -84.63 -39.17 18.98 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.249 179.395 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 28.2 mtpp -57.83 -40.04 79.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.729 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.8 tp -58.98 -45.5 90.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.022 -0.536 . . . . 0.0 110.872 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.159 0 CA-C-O 118.339 -1.256 . . . . 0.0 112.445 179.918 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 85.5 mtm180 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.693 0.283 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.456 ' HG3' HH11 ' A' ' 2' ' ' ARG . 0.0 OUTLIER -105.75 30.83 5.46 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.437 -0.347 . . . . 0.0 111.5 179.782 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.19 -141.15 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.265 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.92 179.52 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -147.08 60.24 1.18 Allowed 'General case' 0 C--O 1.23 0.077 0 CA-C-O 120.898 0.38 . . . . 0.0 110.994 -179.597 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.2 p-90 -63.77 -144.06 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.294 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.276 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.454 ' HG3' ' N ' ' A' ' 7' ' ' MET . 16.4 ptm180 -168.91 -51.44 0.02 OUTLIER 'General case' 0 C--O 1.232 0.17 0 O-C-N 122.377 -0.202 . . . . 0.0 111.454 -179.876 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.454 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.6 ptm -173.19 33.89 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.982 0.42 . . . . 0.0 111.037 179.821 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.0 tttp -81.97 -38.12 25.64 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.046 179.293 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 59.7 mttm -63.26 -46.01 88.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.52 -0.764 . . . . 0.0 110.792 179.848 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.9 mt -61.63 -47.54 84.93 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.635 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.419 -1.212 . . . . 0.0 112.652 -179.895 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.649 ' N ' ' HD2' ' A' ' 1' ' ' ARG . 0.8 OUTLIER . . . . . 0 N--CA 1.485 1.312 0 N-CA-C 110.499 -0.185 . . . . 0.0 110.499 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.546 ' O ' ' HD3' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -73.59 -41.83 62.35 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-O 120.851 0.358 . . . . 0.0 110.429 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.597 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.08 -139.05 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.183 -179.714 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 76.8 mt-30 -135.1 54.15 1.95 Allowed 'General case' 0 C--O 1.231 0.128 0 CA-C-O 121.002 0.429 . . . . 0.0 110.866 -179.634 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.597 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 9.8 p-90 -63.7 -147.68 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.313 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.103 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.405 ' HG3' ' N ' ' A' ' 7' ' ' MET . 35.9 ptt180 -170.59 -50.39 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.537 -0.301 . . . . 0.0 111.007 179.506 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.405 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 25.9 ptt? -175.11 40.93 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.435 -0.348 . . . . 0.0 111.189 179.638 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 32.0 mmmt -90.47 -47.01 7.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.796 0.331 . . . . 0.0 110.933 179.786 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 21.8 pttp -68.82 -36.7 78.52 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.01 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 65.7 tp -55.23 132.6 48.11 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.999 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.115 0 CA-C-O 118.396 -1.225 . . . . 0.0 112.5 179.975 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 71.5 mtt-85 . . . . . 0 N--CA 1.486 1.35 0 CA-C-O 120.824 0.345 . . . . 0.0 111.279 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -53.93 -39.64 66.05 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.634 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -169.9 -135.82 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.051 -179.766 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -132.63 55.07 1.91 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.991 0.424 . . . . 0.0 110.714 -179.776 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.634 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.4 p-90 -64.07 -144.1 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.007 -179.916 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.697 ' HG3' ' H ' ' A' ' 7' ' ' MET . 5.3 ptm180 -161.73 -66.63 0.06 Allowed 'General case' 0 C--N 1.331 -0.237 0 N-CA-C 111.427 0.158 . . . . 0.0 111.427 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.697 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 67.8 mtt -157.27 25.96 0.3 Allowed 'General case' 0 N--CA 1.463 0.205 0 CA-C-O 120.68 0.276 . . . . 0.0 110.877 179.502 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.582 ' NZ ' ' HB3' ' A' ' 8' ' ' LYS . 7.8 mtpm? -90.88 -43.43 10.03 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.83 0.347 . . . . 0.0 110.936 179.769 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.518 ' HD2' ' HE1' ' A' ' 3' ' ' TRP . 28.8 mtpp -60.58 -39.76 89.22 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.116 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 60.3 tp -56.28 131.92 49.36 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.878 -179.734 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.428 -1.207 . . . . 0.0 112.532 179.928 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 79.8 ttt180 . . . . . 0 N--CA 1.485 1.293 0 CA-C-O 120.78 0.324 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.476 HH11 ' HG2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -161.09 35.51 0.14 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.231 -179.692 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -175.59 -128.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.09 179.849 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 21.5 pt20 -162.46 53.63 0.21 Allowed 'General case' 0 C--N 1.331 -0.209 0 CA-C-O 121.153 0.501 . . . . 0.0 110.881 -179.594 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.416 ' CZ3' ' HB3' ' A' ' 9' ' ' LYS . 5.4 p-90 -62.34 -145.71 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.213 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.514 ' HG3' ' H ' ' A' ' 7' ' ' MET . 15.7 ptp180 -163.96 -57.31 0.04 OUTLIER 'General case' 0 C--N 1.333 -0.147 0 CA-C-N 116.486 -0.324 . . . . 0.0 110.732 179.428 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.514 ' H ' ' HG3' ' A' ' 6' ' ' ARG . 87.2 mtp -158.72 18.28 0.2 Allowed 'General case' 0 N--CA 1.463 0.197 0 CA-C-O 120.762 0.315 . . . . 0.0 110.847 179.055 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -79.39 -37.53 37.05 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-O 121.046 0.45 . . . . 0.0 110.269 179.456 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.416 ' HB3' ' CZ3' ' A' ' 5' ' ' TRP . 24.6 ttmm -59.27 -44.86 92.42 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.8 179.804 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.4 tp -63.72 137.82 58.23 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.165 -179.855 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.031 0 CA-C-O 118.337 -1.257 . . . . 0.0 112.423 179.846 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.419 HH11 ' HG3' ' A' ' 1' ' ' ARG . 58.0 mtt85 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 121.026 0.441 . . . . 0.0 111.197 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.516 ' HG3' ' CD1' ' A' ' 3' ' ' TRP . 16.2 ptm180 -174.5 -34.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.823 -179.882 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.516 ' CD1' ' HG3' ' A' ' 2' ' ' ARG . 0.3 OUTLIER -164.2 -133.59 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 116.36 -0.382 . . . . 0.0 111.251 179.511 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.6 pt20 -152.6 56.51 0.81 Allowed 'General case' 0 C--N 1.333 -0.125 0 CA-C-O 121.219 0.533 . . . . 0.0 110.279 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.416 ' HB3' ' CE2' ' A' ' 3' ' ' TRP . 4.2 p-90 -58.97 -145.75 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.327 -0.851 . . . . 0.0 111.754 -179.518 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.402 ' HG3' ' N ' ' A' ' 7' ' ' MET . 12.9 ptp180 -166.38 -49.13 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.41 -0.359 . . . . 0.0 110.866 -179.834 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.402 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 22.8 ptm -168.67 22.78 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.265 179.405 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 tptt -77.03 -39.13 51.24 Favored 'General case' 0 C--N 1.327 -0.387 0 N-CA-C 109.169 -0.678 . . . . 0.0 109.169 178.562 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.429 ' HG2' ' O ' ' A' ' 9' ' ' LYS . 26.1 ttpp -87.62 39.51 0.88 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.21 -0.904 . . . . 0.0 110.411 179.351 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.4 pp -72.83 33.18 0.07 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 111.914 -179.868 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.42 ' H ' ' C ' ' A' ' 9' ' ' LYS . . . . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.361 -1.244 . . . . 0.0 112.486 179.721 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 78.3 mtp180 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.695 0.283 . . . . 0.0 111.111 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 42.9 ttt85 -52.2 -37.16 54.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.525 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.78 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.886 -179.888 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.1 pt20 -144.38 50.15 1.31 Allowed 'General case' 0 C--O 1.232 0.179 0 CA-C-O 121.129 0.49 . . . . 0.0 110.737 -179.76 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.525 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 5.9 p-90 -61.33 -155.84 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.528 -179.811 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 74.4 mtt-85 -148.05 -69.44 0.23 Allowed 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.433 179.651 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 67.2 mtt -155.9 30.61 0.36 Allowed 'General case' 0 C--O 1.232 0.174 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.437 179.441 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.4 mttm -86.92 -40.97 14.33 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.726 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -58.47 -46.91 85.65 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.922 -179.83 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.5 mt -75.53 -141.11 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.053 -0.521 . . . . 0.0 109.933 179.691 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.095 0 CA-C-O 118.36 -1.244 . . . . 0.0 112.994 178.795 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 . . . . . 0 N--CA 1.486 1.373 0 N-CA-C 110.583 -0.155 . . . . 0.0 110.583 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 54.7 ttp180 -64.33 -35.3 80.43 Favored 'General case' 0 C--O 1.232 0.179 0 CA-C-O 120.81 0.338 . . . . 0.0 110.635 179.83 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.475 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -166.82 -129.66 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.004 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -146.49 51.81 1.12 Allowed 'General case' 0 C--O 1.233 0.195 0 CA-C-O 120.98 0.419 . . . . 0.0 110.792 -179.571 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.475 ' HB3' ' NE1' ' A' ' 3' ' ' TRP . 7.9 p-90 -60.87 -156.28 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.486 -179.788 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -151.42 -57.34 0.15 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.787 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 23.7 ptt? -175.68 38.24 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.9 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -96.73 -50.29 4.74 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.047 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.686 ' NZ ' ' HB2' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -68.74 -37.55 79.52 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.006 -179.78 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.626 ' N ' ' HD3' ' A' ' 9' ' ' LYS . 51.5 tp -68.69 135.71 51.76 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.827 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.987 0 CA-C-O 118.436 -1.202 . . . . 0.0 112.519 -179.941 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.526 HH21 ' HE1' ' A' ' 5' ' ' TRP . 75.9 mtp180 . . . . . 0 N--CA 1.486 1.34 0 CA-C-O 120.756 0.312 . . . . 0.0 111.189 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.479 ' HD3' ' C ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -49.34 -36.75 22.27 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.635 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.468 ' NE1' ' HB3' ' A' ' 5' ' ' TRP . 0.2 OUTLIER -168.3 -130.4 0.01 OUTLIER 'General case' 0 CA--C 1.532 0.268 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.057 179.598 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 23.7 pt20 -148.06 51.43 1.03 Allowed 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.103 0.478 . . . . 0.0 110.584 -179.707 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.526 ' HE1' HH21 ' A' ' 1' ' ' ARG . 7.1 p-90 -61.29 -155.95 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.657 -0.701 . . . . 0.0 111.448 -179.825 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 40.3 mmt180 -154.23 -59.16 0.12 Allowed 'General case' 0 C--N 1.332 -0.16 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.226 179.558 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 22.7 ptm -176.08 40.4 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.527 179.717 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.554 ' NZ ' ' HB2' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -87.24 -43.86 11.88 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.114 -0.494 . . . . 0.0 111.069 -179.711 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.3 pttt -71.0 -38.24 72.67 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.098 -0.501 . . . . 0.0 111.079 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.41 ' O ' ' HG ' ' A' ' 10' ' ' LEU . 36.7 tp -79.01 48.06 0.82 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.102 0.477 . . . . 0.0 110.868 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.071 0 CA-C-O 118.379 -1.234 . . . . 0.0 112.569 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 42.1 ttt85 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.897 0.38 . . . . 0.0 111.304 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.546 ' HD3' ' N ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -166.96 36.9 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.328 179.663 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -173.38 -137.74 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.258 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.772 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 67.8 mt-30 -143.73 53.82 1.32 Allowed 'General case' 0 C--O 1.233 0.198 0 CA-C-O 120.923 0.392 . . . . 0.0 111.312 -179.46 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 5.5 p-90 -66.66 -145.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.729 179.636 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.499 ' HG3' ' N ' ' A' ' 7' ' ' MET . 38.2 ptt180 -171.44 -51.97 0.02 OUTLIER 'General case' 0 C--O 1.231 0.126 0 CA-C-O 120.681 0.277 . . . . 0.0 111.067 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.499 ' N ' ' HG3' ' A' ' 6' ' ' ARG . 22.8 ptt? -174.56 26.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.178 179.807 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.4 mmmm -81.83 -36.95 27.75 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.034 0.445 . . . . 0.0 110.127 179.158 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.523 ' HB3' ' NZ ' ' A' ' 9' ' ' LYS . 6.9 mtpm? -56.41 -37.4 70.1 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.333 179.618 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.5 mp -59.53 133.11 55.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.932 -0.577 . . . . 0.0 111.036 179.726 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.405 -1.219 . . . . 0.0 112.613 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.648 ' HG2' ' H ' ' A' ' 2' ' ' ARG . 16.5 ttm105 . . . . . 0 N--CA 1.486 1.354 0 N-CA-C 110.361 -0.237 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.648 ' H ' ' HG2' ' A' ' 1' ' ' ARG . 42.1 ttt85 -76.73 -37.17 56.49 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-O 120.922 0.391 . . . . 0.0 110.667 179.687 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -168.31 -131.33 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.987 -179.543 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 17.2 pt20 -152.97 57.29 0.79 Allowed 'General case' 0 C--N 1.332 -0.182 0 CA-C-O 121.149 0.499 . . . . 0.0 110.112 179.863 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . 0.478 ' CZ3' ' HA ' ' A' ' 7' ' ' MET . 3.1 p-90 -59.09 -151.22 0.0 OUTLIER 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 115.29 -0.868 . . . . 0.0 111.735 -179.558 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 41.3 mmt180 -146.2 -61.42 0.32 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.653 -0.249 . . . . 0.0 111.306 -179.796 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.478 ' HA ' ' CZ3' ' A' ' 5' ' ' TRP . 21.4 ptp -175.24 33.41 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.453 -0.339 . . . . 0.0 111.345 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.8 ptmt -86.23 -40.19 15.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.95 0.405 . . . . 0.0 110.26 179.372 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 ttpp -61.61 -44.78 96.36 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.815 179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 61.5 tp -61.47 -47.2 86.75 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.046 0 CA-C-O 118.397 -1.224 . . . . 0.0 112.496 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.707 ' HE ' ' H ' ' A' ' 2' ' ' ARG . 7.8 tpm_? . . . . . 0 N--CA 1.487 1.393 0 CA-C-O 120.681 0.277 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.707 ' H ' ' HE ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER -50.1 -33.74 19.69 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.316 179.652 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.439 ' H ' ' HG3' ' A' ' 1' ' ' ARG . 0.2 OUTLIER -169.37 -141.6 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.866 179.344 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 22.0 mt-30 -143.81 56.32 1.34 Allowed 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 120.929 0.395 . . . . 0.0 110.823 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' TRP . . . . . . . . . . . . . 7.3 p-90 -62.82 -144.56 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.317 -179.827 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -170.19 -51.23 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.191 0 CA-C-O 120.56 0.219 . . . . 0.0 111.345 -179.869 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 21.1 ptp -174.79 35.28 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.354 -0.385 . . . . 0.0 110.904 179.658 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.7 tptt -86.05 -44.93 11.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.117 0.484 . . . . 0.0 110.271 179.529 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 57.1 pttt -96.98 38.33 1.24 Allowed 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.996 179.777 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 59.3 tp -65.83 132.54 48.93 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.949 179.894 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.994 0 CA-C-O 118.495 -1.169 . . . . 0.0 112.54 179.998 . . . . . . . . 0 0 . 1 stop_ save_